#
# The cif files are aligned in a chronological order of experiments.
# The 'data_identifier' includes experimental tempearture (K) at the end.
#
# 1. ATh_11 experiments.
#
#  ATh_11 series contains 4 data taken at 322, 631, 943 and 1254 K.
#  Data identifiers:
#	ATh_11_050C_H2_322K
#	ATh_11_050C_H2_631K
#	ATh_11_050C_H2_943K
#	ATh_11_050C_H2_1254K
#
#
# 2. ATMh_19 experiments.
#
# The heating process in the first run
#
# heat-1; ATMh_19_RT_296K 
# heat-1; ATMh_19_i100_373K 
# heat-1; ATMh_19_i300_580K 
# heat-1; ATMh_19_i500_787K 
# heat-1; ATMh_19_i950_1254K 
# 
#  The cooling process in the first run
# 
# cool-1; ATMh_19_d700_995K 
# cool-1; ATMh_19_d500_787K 
# cool-1; ATMh_19_d300_580K 
# cool-1; ATMh_19_d100_373K 
# cool-1; ATMh_19_dRT_296K 
# 
#  The heating process in the second heating
# 
# heat-2; ATMh_19_2RT_296K 
# heat-2; ATMh_19_2i350_631K 
# heat-2; ATMh_19_2i700_995K 
# heat-2; ATMh_19_2i1000_1306K 
# 
#  The cooling process of the second run
# 
# cool-2; ATMh_19_2d700_995K 
# cool-2; ATMh_19_2d350_631K 
# cool-2; ATMh_19_2d350_2nd_631K 
# cool-2; ATMh_19_2d100_373K 
# cool-2; ATMh_19_2d100_2nd_373K 
# cool-2; ATMh_19_2dRT_296K 
#
#
#
# The next four CIFs are of ATh_11;
#
#
#
# The cif files are aligned in a chronological order of experiments.
# The 'data_identifier' includes experimental tempearture (K) at the end.
#
# 1. ATh_11 experiments.
#
#  ATh_11 series contains 4 data taken at 322, 631, 943 and 1254 K.
#  Data identifiers:
#	ATh_11_050C_H2_322K
#	ATh_11_050C_H2_631K
#	ATh_11_050C_H2_943K
#	ATh_11_050C_H2_1254K
#
#
#
#
# The above cif files follows below;
#
#
#=======================================================================
data_ATh_11_050C_H2_322K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al2 O5 Ti1'
_chemical_formula_weight                 181.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.59020(10)
_cell_length_b                           9.4367(2)
_cell_length_c                           9.6540(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             327.074(13)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            322
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6928
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     352

_exptl_absorpt_coefficient_mu            3.034
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              322
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8616
_diffrn_reflns_theta_min                 4.22
_diffrn_reflns_theta_max                 50.57
_diffrn_reflns_theta_full                50.57
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0531
_diffrn_reflns_av_unetI/netI             0.0313
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -19
_diffrn_reflns_limit_k_max               20
_diffrn_reflns_limit_l_min               -20
_diffrn_reflns_limit_l_max               20
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     996
_reflns_number_gt                        819
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0260
_refine_ls_wR_factor_gt                  0.0328
_refine_ls_R_factor_all                  0.0316
_refine_ls_wR_factor_ref                 0.0337
_refine_ls_goodness_of_fit_ref           1.50
_refine_ls_goodness_of_fit_gt            1.61
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 996
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            13
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0058
_refine_ls_shift/su_mean                 0.0013
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               820(130)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18501(3) 0.25 Uani 0.00728(7) 4 0.612(3) d . . .
  Ti1 Ti 0 0.18501(3) 0.25 Uani 0.00728(7) 4 0.388(3) d . . .
  Al2 Al 0 0.13496(3) 0.56159(3) Uani 0.00817(5) 8 0.6942(16) d . . .
  Ti2 Ti 0 0.13496(3) 0.56159(3) Uani 0.00817(5) 8 0.3058(16) d . . .
  O1 O 0 0.75720(11) 0.25 Uani 0.00859(17) 4 1 d . . .
  O2 O 0 0.04844(7) 0.11658(7) Uani 0.00924(13) 8 1 d . . .
  O3 O 0 0.31227(7) 0.07195(8) Uani 0.00936(13) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.00674(12) 0.00833(13) 0.00676(11) 0 0 0
 Ti1 Ti 0.00674(12) 0.00833(13) 0.00676(11) 0 0 0
 Al2 Al 0.00637(9) 0.00891(10) 0.00925(9) 0 0 0.00027(6)
 Ti2 Ti 0.00637(9) 0.00891(10) 0.00925(9) 0 0 0.00027(6)
 O1 O 0.0073(3) 0.0093(3) 0.0092(3) 0 0 0
 O2 O 0.0132(3) 0.0073(2) 0.00726(19) 0 0 -0.00091(16)
 O3 O 0.0068(2) 0.0086(2) 0.0127(2) 0 0 0.00116(18)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9200(4) ?
  Al1 O1 . 9_545 1.9200(4) ?
  Al1 O2 . . 1.8221(7) ?
  Al1 O2 . 3_555 1.8221(7) ?
  Ti1 O1 . 9_445 1.9200(4) ?
  Ti1 O1 . 9_545 1.9200(4) ?
  Ti1 O2 . . 1.8221(7) ?
  Ti1 O2 . 3_555 1.8221(7) ?
  Ti1 O3 . . 2.0968(8) ?
  Ti1 O3 . 3_555 2.0968(8) ?
  Al2 O2 . 2_555 1.8103(7) ?
  Al2 O2 . 3_555 1.9040(7) ?
  Al2 O3 . 10_455 1.8656(2) ?
  Al2 O3 . 10_555 1.8656(2) ?
  Ti2 O1 . 2_565 2.0842(6) ?
  Ti2 O2 . 2_555 1.8103(7) ?
  Ti2 O2 . 3_555 1.9040(7) ?
  Ti2 O3 . 10_455 1.8656(2) ?
  Ti2 O3 . 10_555 1.8656(2) ?
  Ti2 O3 . 3_555 2.1122(8) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

#=======================================================================
data_ATh_11_350C_H2_631K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al2 O5 Ti1'
_chemical_formula_weight                 181.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.58590(10)
_cell_length_b                           9.4649(2)
_cell_length_c                           9.7085(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             329.508(13)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            631
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6655
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     352

_exptl_absorpt_coefficient_mu            3.011
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              631
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8762
_diffrn_reflns_theta_min                 4.2
_diffrn_reflns_theta_max                 50.59
_diffrn_reflns_theta_full                50.59
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0539
_diffrn_reflns_av_unetI/netI             0.0329
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -19
_diffrn_reflns_limit_k_max               20
_diffrn_reflns_limit_l_min               -20
_diffrn_reflns_limit_l_max               20
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1002
_reflns_number_gt                        780
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0278
_refine_ls_wR_factor_gt                  0.0364
_refine_ls_R_factor_all                  0.0357
_refine_ls_wR_factor_ref                 0.0377
_refine_ls_goodness_of_fit_ref           1.53
_refine_ls_goodness_of_fit_gt            1.68
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1002
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            13
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0054
_refine_ls_shift/su_mean                 0.0011
_refine_diff_density_max                 25.47
_refine_diff_density_min                 -29.75
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               860(140)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18372(4) 0.25 Uani 0.01414(8) 4 0.613(3) d . . .
  Ti1 Ti 0 0.18372(4) 0.25 Uani 0.01414(8) 4 0.387(3) d . . .
  Al2 Al 0 0.13472(3) 0.56165(3) Uani 0.01522(6) 8 0.6937(17) d . . .
  Ti2 Ti 0 0.13472(3) 0.56165(3) Uani 0.01522(6) 8 0.3063(17) d . . .
  O1 O 0 0.75635(13) 0.25 Uani 0.0166(2) 4 1 d . . .
  O2 O 0 0.04824(9) 0.11651(9) Uani 0.01786(17) 8 1 d . . .
  O3 O 0 0.31224(9) 0.07203(10) Uani 0.01754(16) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.01366(14) 0.01523(15) 0.01354(13) 0 0 0
 Ti1 Ti 0.01366(14) 0.01523(15) 0.01354(13) 0 0 0
 Al2 Al 0.01301(11) 0.01543(11) 0.01720(12) 0 0 0.00032(7)
 Ti2 Ti 0.01301(11) 0.01543(11) 0.01720(12) 0 0 0.00032(7)
 O1 O 0.0145(4) 0.0177(4) 0.0177(4) 0 0 0
 O2 O 0.0257(4) 0.0139(3) 0.0140(2) 0 0 -0.0016(2)
 O3 O 0.0134(3) 0.0164(3) 0.0228(3) 0 0 0.0025(2)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9202(5) ?
  Al1 O1 . 9_545 1.9202(5) ?
  Al1 O2 . . 1.8231(9) ?
  Al1 O2 . 3_555 1.8231(9) ?
  Ti1 O1 . 9_445 1.9202(5) ?
  Ti1 O1 . 9_545 1.9202(5) ?
  Ti1 O2 . . 1.8231(9) ?
  Ti1 O2 . 3_555 1.8231(9) ?
  Ti1 O3 . . 2.1131(9) ?
  Ti1 O3 . 3_555 2.1131(9) ?
  Al2 O2 . 2_555 1.8117(9) ?
  Al2 O2 . 3_555 1.9135(9) ?
  Al2 O3 . 10_455 1.8646(3) ?
  Al2 O3 . 10_555 1.8646(3) ?
  Ti2 O1 . 2_565 2.0993(7) ?
  Ti2 O2 . 2_555 1.8117(9) ?
  Ti2 O2 . 3_555 1.9135(9) ?
  Ti2 O3 . 10_455 1.8646(3) ?
  Ti2 O3 . 10_555 1.8646(3) ?
  Ti2 O3 . 3_555 2.1231(9) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

#=======================================================================
data_ATh_11_650C_H2_943K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al2 O5 Ti1'
_chemical_formula_weight                 181.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.58260(10)
_cell_length_b                           9.4981(2)
_cell_length_c                           9.7710(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             332.487(13)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            943
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6326
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     352

_exptl_absorpt_coefficient_mu            2.984
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              943
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8855
_diffrn_reflns_theta_min                 4.17
_diffrn_reflns_theta_max                 50.58
_diffrn_reflns_theta_full                50.58
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0557
_diffrn_reflns_av_unetI/netI             0.0328
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -19
_diffrn_reflns_limit_k_max               20
_diffrn_reflns_limit_l_min               -21
_diffrn_reflns_limit_l_max               21
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1013
_reflns_number_gt                        729
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0324
_refine_ls_wR_factor_gt                  0.0408
_refine_ls_R_factor_all                  0.0434
_refine_ls_wR_factor_ref                 0.0422
_refine_ls_goodness_of_fit_ref           1.58
_refine_ls_goodness_of_fit_gt            1.81
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1013
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            13
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0062
_refine_ls_shift/su_mean                 0.0010
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               830(140)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18221(5) 0.25 Uani 0.01893(10) 4 0.614(4) d . . .
  Ti1 Ti 0 0.18221(5) 0.25 Uani 0.01893(10) 4 0.386(4) d . . .
  Al2 Al 0 0.13459(4) 0.56164(4) Uani 0.02024(8) 8 0.693(2) d . . .
  Ti2 Ti 0 0.13459(4) 0.56164(4) Uani 0.02024(8) 8 0.307(2) d . . .
  O1 O 0 0.75553(16) 0.25 Uani 0.0230(3) 4 1 d . . .
  O2 O 0 0.04789(11) 0.11634(10) Uani 0.0246(2) 8 1 d . . .
  O3 O 0 0.31203(11) 0.07236(12) Uani 0.0245(2) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.01821(17) 0.02029(18) 0.01829(16) 0 0 0
 Ti1 Ti 0.01821(17) 0.02029(18) 0.01829(16) 0 0 0
 Al2 Al 0.01704(13) 0.02015(14) 0.02354(14) 0 0 0.00041(10)
 Ti2 Ti 0.01704(13) 0.02015(14) 0.02354(14) 0 0 0.00041(10)
 O1 O 0.0190(5) 0.0255(5) 0.0243(5) 0 0 0
 O2 O 0.0362(5) 0.0183(3) 0.0194(3) 0 0 -0.0018(3)
 O3 O 0.0176(3) 0.0231(4) 0.0326(4) 0 0 0.0036(3)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9219(6) ?
  Al1 O1 . 9_545 1.9219(6) ?
  Al1 O2 . . 1.8257(11) ?
  Al1 O2 . 3_555 1.8257(11) ?
  Ti1 O1 . 9_445 1.9219(6) ?
  Ti1 O1 . 9_545 1.9219(6) ?
  Ti1 O2 . . 1.8257(11) ?
  Ti1 O2 . 3_555 1.8257(11) ?
  Ti1 O3 . . 2.1292(12) ?
  Ti1 O3 . 3_555 2.1292(12) ?
  Al2 O2 . 2_555 1.8138(11) ?
  Al2 O2 . 3_555 1.9242(11) ?
  Al2 O3 . 10_455 1.8646(3) ?
  Al2 O3 . 10_555 1.8646(3) ?
  Ti2 O1 . 2_565 2.1157(8) ?
  Ti2 O2 . 2_555 1.8138(11) ?
  Ti2 O2 . 3_555 1.9242(11) ?
  Ti2 O3 . 10_455 1.8646(3) ?
  Ti2 O3 . 10_555 1.8646(3) ?
  Ti2 O3 . 3_555 2.1342(12) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


#=======================================================================
data_ATh_11_950C_H2_1254K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al2 O5 Ti1'
_chemical_formula_weight                 181.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.57990(10)
_cell_length_b                           9.5366(2)
_cell_length_c                           9.8404(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             335.952(14)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            1254
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.5952
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     352

_exptl_absorpt_coefficient_mu            2.953
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              1254
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8972
_diffrn_reflns_theta_min                 4.14
_diffrn_reflns_theta_max                 50.57
_diffrn_reflns_theta_full                50.57
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0575
_diffrn_reflns_av_unetI/netI             0.0357
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -20
_diffrn_reflns_limit_k_max               20
_diffrn_reflns_limit_l_min               -21
_diffrn_reflns_limit_l_max               21
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1023
_reflns_number_gt                        651
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0330
_refine_ls_wR_factor_gt                  0.0424
_refine_ls_R_factor_all                  0.0502
_refine_ls_wR_factor_ref                 0.0449
_refine_ls_goodness_of_fit_ref           1.51
_refine_ls_goodness_of_fit_gt            1.80
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1023
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            13
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0082
_refine_ls_shift/su_mean                 0.0014
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               1530(180)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18063(5) 0.25 Uani 0.02513(12) 4 0.619(4) d . . .
  Ti1 Ti 0 0.18063(5) 0.25 Uani 0.02513(12) 4 0.381(4) d . . .
  Al2 Al 0 0.13453(4) 0.56181(4) Uani 0.02658(9) 8 0.6903(19) d . . .
  Ti2 Ti 0 0.13453(4) 0.56181(4) Uani 0.02658(9) 8 0.3097(19) d . . .
  O1 O 0 0.75457(18) 0.25 Uani 0.0307(4) 4 1 d . . .
  O2 O 0 0.04756(12) 0.11639(12) Uani 0.0326(3) 8 1 d . . .
  O3 O 0 0.31176(13) 0.07238(14) Uani 0.0323(3) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0240(2) 0.0267(2) 0.02477(19) 0 0 0
 Ti1 Ti 0.0240(2) 0.0267(2) 0.02477(19) 0 0 0
 Al2 Al 0.02193(15) 0.02587(16) 0.03193(17) 0 0 0.00048(11)
 Ti2 Ti 0.02193(15) 0.02587(16) 0.03193(17) 0 0 0.00048(11)
 O1 O 0.0248(6) 0.0322(7) 0.0350(7) 0 0 0
 O2 O 0.0478(7) 0.0239(4) 0.0259(4) 0 0 -0.0025(3)
 O3 O 0.0226(4) 0.0302(5) 0.0442(6) 0 0 0.0049(4)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9238(7) ?
  Al1 O1 . 9_545 1.9238(7) ?
  Al1 O2 . . 1.8273(12) ?
  Al1 O2 . 3_555 1.8273(12) ?
  Ti1 O1 . 9_445 1.9238(7) ?
  Ti1 O1 . 9_545 1.9238(7) ?
  Ti1 O2 . . 1.8273(12) ?
  Ti1 O2 . 3_555 1.8273(12) ?
  Ti1 O3 . . 2.1491(14) ?
  Ti1 O3 . 3_555 2.1491(14) ?
  Al2 O2 . 2_555 1.8177(12) ?
  Al2 O2 . 3_555 1.9398(12) ?
  Al2 O3 . 10_455 1.8647(4) ?
  Al2 O3 . 10_555 1.8647(4) ?
  Ti2 O1 . 2_565 2.1325(9) ?
  Ti2 O2 . 2_555 1.8177(12) ?
  Ti2 O2 . 3_555 1.9398(12) ?
  Ti2 O3 . 10_455 1.8647(4) ?
  Ti2 O3 . 10_555 1.8647(4) ?
  Ti2 O3 . 3_555 2.1449(13) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


# ATMh_19 experiments.
# The cif files are aligned in a chronological order of experiments.
# The 'data_identifier' includes experimental tempearture (K) at the end.
#
# The heating process in the first run
#
#heat-1; ATMh_19_RT_296K 
#heat-1; ATMh_19_i100_373K 
#heat-1; ATMh_19_i300_580K 
#heat-1; ATMh_19_i500_787K 
#heat-1; ATMh_19_i950_1254K 
#
# The cooling process in the first run
#
#cool-1; ATMh_19_d700_995K 
#cool-1; ATMh_19_d500_787K 
#cool-1; ATMh_19_d300_580K 
#cool-1; ATMh_19_d100_373K 
#cool-1; ATMh_19_dRT_296K 
#
# The heating process in the second heating
#
#heat-2; ATMh_19_2RT_296K 
#heat-2; ATMh_19_2i350_631K 
#heat-2; ATMh_19_2i700_995K 
#heat-2; ATMh_19_2i1000_1306K 
#
# The cooling process of the second run
#
#cool-2; ATMh_19_2d700_995K 
#cool-2; ATMh_19_2d350_631K 
#cool-2; ATMh_19_2d350_2nd_631K 
#cool-2; ATMh_19_2d100_373K 
#cool-2; ATMh_19_2d100_2nd_373K 
#cool-2; ATMh_19_2dRT_296K 
#
#
#
#

#=======================================================================
data_ATMh_19_RT_296K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60990(10)
_cell_length_b                           9.4853(2)
_cell_length_c                           9.6994(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             332.117(13)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            296
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6841
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.233
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              296
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3591
_diffrn_reflns_theta_min                 4.2
_diffrn_reflns_theta_max                 45.28
_diffrn_reflns_theta_full                45.28
_diffrn_measured_fraction_theta_max      0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_av_R_equivalents          0.0162
_diffrn_reflns_av_unetI/netI             0.0129
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               6
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               18
_diffrn_reflns_limit_l_min               -19
_diffrn_reflns_limit_l_max               16
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     793
_reflns_number_gt                        707
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0191
_refine_ls_wR_factor_gt                  0.0297
_refine_ls_R_factor_all                  0.0223
_refine_ls_wR_factor_ref                 0.0303
_refine_ls_goodness_of_fit_ref           1.84
_refine_ls_goodness_of_fit_gt            1.92
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 793
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0085
_refine_ls_shift/su_mean                 0.0017
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               330(70)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18569(3) 0.25 Uani 0.00703(8) 4 0.612(4) d . . .
  Ti1 Ti 0 0.18569(3) 0.25 Uani 0.00703(8) 4 0.388(4) d . . .
  Al2 Al 0 0.13503(2) 0.56173(3) Uani 0.00806(6) 8 0.5639(18) d . . .
  Ti2 Ti 0 0.13503(2) 0.56173(3) Uani 0.00806(6) 8 0.3711(18) d . . .
  Mg2 Mg 0 0.13503(2) 0.56173(3) Uani 0.00806(6) 8 0.065 d . . .
  O1 O 0 0.75795(11) 0.25 Uani 0.0096(2) 4 1 d . . .
  O2 O 0 0.04831(7) 0.11648(8) Uani 0.00941(14) 8 1 d . . .
  O3 O 0 0.31228(7) 0.07185(9) Uani 0.01000(15) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.00631(13) 0.00863(13) 0.00614(15) 0 0 0
 Ti1 Ti 0.00631(13) 0.00863(13) 0.00614(15) 0 0 0
 Al2 Al 0.00636(9) 0.00923(9) 0.00860(12) 0 0 0.00024(6)
 Ti2 Ti 0.00636(9) 0.00923(9) 0.00860(12) 0 0 0.00024(6)
 Mg2 Mg 0.00636(9) 0.00923(9) 0.00860(12) 0 0 0.00024(6)
 O1 O 0.0085(3) 0.0114(3) 0.0088(4) 0 0 0
 O2 O 0.0126(3) 0.0084(2) 0.0072(3) 0 0 -0.00103(19)
 O3 O 0.0070(2) 0.0099(2) 0.0131(3) 0 0 0.0016(2)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9307(4) ?
  Al1 O1 . 9_545 1.9307(4) ?
  Al1 O2 . . 1.8372(8) ?
  Al1 O2 . 3_555 1.8372(8) ?
  Al1 O3 . . 2.1042(8) ?
  Al1 O3 . 3_555 2.1042(8) ?
  Ti1 O1 . 9_445 1.9307(4) ?
  Ti1 O1 . 9_545 1.9307(4) ?
  Ti1 O2 . . 1.8372(8) ?
  Ti1 O2 . 3_555 1.8372(8) ?
  Ti1 O3 . . 2.1042(8) ?
  Ti1 O3 . 3_555 2.1042(8) ?
  Al2 O1 . 2_565 2.0893(6) ?
  Al2 O2 . 2_555 1.8182(7) ?
  Al2 O2 . 3_555 1.9143(8) ?
  Al2 O3 . 10_455 1.8754(2) ?
  Al2 O3 . 10_555 1.8754(2) ?
  Al2 O3 . 3_555 2.1226(8) ?
  Ti2 O1 . 2_565 2.0893(6) ?
  Ti2 O2 . 2_555 1.8182(7) ?
  Ti2 O2 . 3_555 1.9143(8) ?
  Ti2 O3 . 10_455 1.8754(2) ?
  Ti2 O3 . 10_555 1.8754(2) ?
  Ti2 O3 . 3_555 2.1226(8) ?
  Mg2 O1 . 2_565 2.0893(6) ?
  Mg2 O2 . 2_555 1.8182(7) ?
  Mg2 O2 . 3_555 1.9143(8) ?
  Mg2 O3 . 10_455 1.8754(2) ?
  Mg2 O3 . 10_555 1.8754(2) ?
  Mg2 O3 . 3_555 2.1226(8) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.41(4) ?
  O1 Al1 O2 9_445 . . 104.58(2) ?
  O1 Al1 O2 9_445 . 3_555 104.58(2) ?
  O1 Al1 O3 9_445 . . 78.312(18) ?
  O1 Al1 O3 9_445 . 3_555 78.312(18) ?
  O1 Al1 O2 9_545 . . 104.58(2) ?
  O1 Al1 O2 9_545 . 3_555 104.58(2) ?
  O1 Al1 O3 9_545 . . 78.312(18) ?
  O1 Al1 O3 9_545 . 3_555 78.312(18) ?
  O2 Al1 O2 . . 3_555 89.64(4) ?
  O2 Al1 O3 . . . 79.97(3) ?
  O2 Al1 O3 . . 3_555 169.62(3) ?
  O2 Al1 O3 3_555 . . 169.62(3) ?
  O2 Al1 O3 3_555 . 3_555 79.97(3) ?
  O3 Al1 O3 . . 3_555 110.41(3) ?
  O1 Ti1 O1 9_445 . 9_545 138.41(4) ?
  O1 Ti1 O2 9_445 . . 104.58(2) ?
  O1 Ti1 O2 9_445 . 3_555 104.58(2) ?
  O1 Ti1 O3 9_445 . . 78.312(18) ?
  O1 Ti1 O3 9_445 . 3_555 78.312(18) ?
  O1 Ti1 O2 9_545 . . 104.58(2) ?
  O1 Ti1 O2 9_545 . 3_555 104.58(2) ?
  O1 Ti1 O3 9_545 . . 78.312(18) ?
  O1 Ti1 O3 9_545 . 3_555 78.312(18) ?
  O2 Ti1 O2 . . 3_555 89.64(4) ?
  O2 Ti1 O3 . . . 79.97(3) ?
  O2 Ti1 O3 . . 3_555 169.62(3) ?
  O2 Ti1 O3 3_555 . . 169.62(3) ?
  O2 Ti1 O3 3_555 . 3_555 79.97(3) ?
  O3 Ti1 O3 . . 3_555 110.41(3) ?
  O1 Al2 O2 2_565 . 2_555 102.09(4) ?
  O1 Al2 O2 2_565 . 3_555 176.38(3) ?
  O1 Al2 O3 2_565 . 10_455 79.91(3) ?
  O1 Al2 O3 2_565 . 10_555 79.91(3) ?
  O1 Al2 O3 2_565 . 3_555 98.55(3) ?
  O2 Al2 O2 2_555 . 3_555 81.53(3) ?
  O2 Al2 O3 2_555 . 10_455 103.86(2) ?
  O2 Al2 O3 2_555 . 10_555 103.86(2) ?
  O2 Al2 O3 2_555 . 3_555 159.36(4) ?
  O2 Al2 O3 3_555 . 10_455 99.31(3) ?
  O2 Al2 O3 3_555 . 10_555 99.31(3) ?
  O2 Al2 O3 3_555 . 3_555 77.83(3) ?
  O3 Al2 O3 10_455 . 10_555 148.48(3) ?
  O3 Al2 O3 10_455 . 3_555 79.68(2) ?
  O3 Al2 O3 10_555 . 3_555 79.68(2) ?
  O1 Ti2 O2 2_565 . 2_555 102.09(4) ?
  O1 Ti2 O2 2_565 . 3_555 176.38(3) ?
  O1 Ti2 O3 2_565 . 10_455 79.91(3) ?
  O1 Ti2 O3 2_565 . 10_555 79.91(3) ?
  O1 Ti2 O3 2_565 . 3_555 98.55(3) ?
  O2 Ti2 O2 2_555 . 3_555 81.53(3) ?
  O2 Ti2 O3 2_555 . 10_455 103.86(2) ?
  O2 Ti2 O3 2_555 . 10_555 103.86(2) ?
  O2 Ti2 O3 2_555 . 3_555 159.36(4) ?
  O2 Ti2 O3 3_555 . 10_455 99.31(3) ?
  O2 Ti2 O3 3_555 . 10_555 99.31(3) ?
  O2 Ti2 O3 3_555 . 3_555 77.83(3) ?
  O3 Ti2 O3 10_455 . 10_555 148.48(3) ?
  O3 Ti2 O3 10_455 . 3_555 79.68(2) ?
  O3 Ti2 O3 10_555 . 3_555 79.68(2) ?
  O1 Mg2 O2 2_565 . 2_555 102.09(4) ?
  O1 Mg2 O2 2_565 . 3_555 176.38(3) ?
  O1 Mg2 O3 2_565 . 10_455 79.91(3) ?
  O1 Mg2 O3 2_565 . 10_555 79.91(3) ?
  O1 Mg2 O3 2_565 . 3_555 98.55(3) ?
  O2 Mg2 O2 2_555 . 3_555 81.53(3) ?
  O2 Mg2 O3 2_555 . 10_455 103.86(2) ?
  O2 Mg2 O3 2_555 . 10_555 103.86(2) ?
  O2 Mg2 O3 2_555 . 3_555 159.36(4) ?
  O2 Mg2 O3 3_555 . 10_455 99.31(3) ?
  O2 Mg2 O3 3_555 . 10_555 99.31(3) ?
  O2 Mg2 O3 3_555 . 3_555 77.83(3) ?
  O3 Mg2 O3 10_455 . 10_555 148.48(3) ?
  O3 Mg2 O3 10_455 . 3_555 79.68(2) ?
  O3 Mg2 O3 10_555 . 3_555 79.68(2) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


#=======================================================================
data_ATMh_19_i100_373K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60830(10)
_cell_length_b                           9.4907(3)
_cell_length_c                           9.7082(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             332.460(16)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            373
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6802
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.23
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              373
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    679
_diffrn_reflns_theta_min                 4.2
_diffrn_reflns_theta_max                 30.02
_diffrn_reflns_theta_full                29.68
_diffrn_measured_fraction_theta_max      0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0098
_diffrn_reflns_av_unetI/netI             0.0113
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               3
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               13
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     285
_reflns_number_gt                        266
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0198
_refine_ls_wR_factor_gt                  0.0333
_refine_ls_R_factor_all                  0.0210
_refine_ls_wR_factor_ref                 0.0336
_refine_ls_goodness_of_fit_ref           2.34
_refine_ls_goodness_of_fit_gt            2.42
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 285
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0053
_refine_ls_shift/su_mean                 0.0004
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               370(140)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18549(8) 0.25 Uani 0.0080(3) 4 0.624(5) d . . .
  Ti1 Ti 0 0.18549(8) 0.25 Uani 0.0080(3) 4 0.376(5) d . . .
  Al2 Al 0 0.13522(6) 0.56189(6) Uani 0.0096(2) 8 0.558(3) d . . .
  Ti2 Ti 0 0.13522(6) 0.56189(6) Uani 0.0096(2) 8 0.377(3) d . . .
  Mg2 Mg 0 0.13522(6) 0.56189(6) Uani 0.0096(2) 8 0.065 d . . .
  O1 O 0 0.7585(2) 0.25 Uani 0.0112(6) 4 1 d . . .
  O2 O 0 0.04808(17) 0.11640(18) Uani 0.0109(5) 8 1 d . . .
  O3 O 0 0.31261(18) 0.07220(18) Uani 0.0120(5) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0069(5) 0.0094(4) 0.0076(4) 0 0 0
 Ti1 Ti 0.0069(5) 0.0094(4) 0.0076(4) 0 0 0
 Al2 Al 0.0076(4) 0.0107(4) 0.0106(4) 0 0 0.00020(19)
 Ti2 Ti 0.0076(4) 0.0107(4) 0.0106(4) 0 0 0.00020(19)
 Mg2 Mg 0.0076(4) 0.0107(4) 0.0106(4) 0 0 0.00020(19)
 O1 O 0.0095(12) 0.0120(10) 0.0120(11) 0 0 0
 O2 O 0.0141(10) 0.0091(7) 0.0094(7) 0 0 -0.0004(6)
 O3 O 0.0083(9) 0.0112(8) 0.0164(8) 0 0 0.0017(6)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9326(9) ?
  Al1 O1 . 9_545 1.9326(9) ?
  Al1 O2 . . 1.8393(17) ?
  Al1 O2 . 3_555 1.8393(17) ?
  Al1 O3 . . 2.1059(18) ?
  Al1 O3 . 3_555 2.1059(18) ?
  Ti1 O1 . 9_445 1.9326(9) ?
  Ti1 O1 . 9_545 1.9326(9) ?
  Ti1 O2 . . 1.8393(17) ?
  Ti1 O2 . 3_555 1.8393(17) ?
  Ti1 O3 . . 2.1059(18) ?
  Ti1 O3 . 3_555 2.1059(18) ?
  Al2 O1 . 2_565 2.0864(13) ?
  Al2 O2 . 2_555 1.8183(17) ?
  Al2 O2 . 3_555 1.9183(18) ?
  Al2 O3 . 10_455 1.8735(5) ?
  Al2 O3 . 10_555 1.8735(5) ?
  Al2 O3 . 3_555 2.1281(18) ?
  Ti2 O1 . 2_565 2.0864(13) ?
  Ti2 O2 . 2_555 1.8183(17) ?
  Ti2 O2 . 3_555 1.9183(18) ?
  Ti2 O3 . 10_455 1.8735(5) ?
  Ti2 O3 . 10_555 1.8735(5) ?
  Ti2 O3 . 3_555 2.1281(18) ?
  Mg2 O1 . 2_565 2.0864(13) ?
  Mg2 O2 . 2_555 1.8183(17) ?
  Mg2 O2 . 3_555 1.9183(18) ?
  Mg2 O3 . 10_455 1.8735(5) ?
  Mg2 O3 . 10_555 1.8735(5) ?
  Mg2 O3 . 3_555 2.1281(18) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.99(10) ?
  O1 Al1 O2 9_445 . . 104.72(5) ?
  O1 Al1 O2 9_445 . 3_555 104.72(5) ?
  O1 Al1 O3 9_445 . . 78.15(4) ?
  O1 Al1 O3 9_445 . 3_555 78.15(4) ?
  O1 Al1 O2 9_545 . . 104.72(5) ?
  O1 Al1 O2 9_545 . 3_555 104.72(5) ?
  O1 Al1 O3 9_545 . . 78.15(4) ?
  O1 Al1 O3 9_545 . 3_555 78.15(4) ?
  O2 Al1 O2 . . 3_555 89.69(8) ?
  O2 Al1 O3 . . . 80.11(7) ?
  O2 Al1 O3 . . 3_555 169.79(8) ?
  O2 Al1 O3 3_555 . . 169.79(8) ?
  O2 Al1 O3 3_555 . 3_555 80.11(7) ?
  O3 Al1 O3 . . 3_555 110.10(7) ?
  O1 Ti1 O1 9_445 . 9_545 137.99(10) ?
  O1 Ti1 O2 9_445 . . 104.72(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.72(5) ?
  O1 Ti1 O3 9_445 . . 78.15(4) ?
  O1 Ti1 O3 9_445 . 3_555 78.15(4) ?
  O1 Ti1 O2 9_545 . . 104.72(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.72(5) ?
  O1 Ti1 O3 9_545 . . 78.15(4) ?
  O1 Ti1 O3 9_545 . 3_555 78.15(4) ?
  O2 Ti1 O2 . . 3_555 89.69(8) ?
  O2 Ti1 O3 . . . 80.11(7) ?
  O2 Ti1 O3 . . 3_555 169.79(8) ?
  O2 Ti1 O3 3_555 . . 169.79(8) ?
  O2 Ti1 O3 3_555 . 3_555 80.11(7) ?
  O3 Ti1 O3 . . 3_555 110.10(7) ?
  O1 Al2 O2 2_565 . 2_555 102.00(8) ?
  O1 Al2 O2 2_565 . 3_555 176.62(8) ?
  O1 Al2 O3 2_565 . 10_455 79.95(6) ?
  O1 Al2 O3 2_565 . 10_555 79.95(6) ?
  O1 Al2 O3 2_565 . 3_555 98.79(8) ?
  O2 Al2 O2 2_555 . 3_555 81.38(8) ?
  O2 Al2 O3 2_555 . 10_455 103.73(5) ?
  O2 Al2 O3 2_555 . 10_555 103.73(5) ?
  O2 Al2 O3 2_555 . 3_555 159.21(8) ?
  O2 Al2 O3 3_555 . 10_455 99.33(6) ?
  O2 Al2 O3 3_555 . 10_555 99.33(6) ?
  O2 Al2 O3 3_555 . 3_555 77.82(7) ?
  O3 Al2 O3 10_455 . 10_555 148.71(8) ?
  O3 Al2 O3 10_455 . 3_555 79.84(5) ?
  O3 Al2 O3 10_555 . 3_555 79.84(5) ?
  O1 Ti2 O2 2_565 . 2_555 102.00(8) ?
  O1 Ti2 O2 2_565 . 3_555 176.62(8) ?
  O1 Ti2 O3 2_565 . 10_455 79.95(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.95(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.79(8) ?
  O2 Ti2 O2 2_555 . 3_555 81.38(8) ?
  O2 Ti2 O3 2_555 . 10_455 103.73(5) ?
  O2 Ti2 O3 2_555 . 10_555 103.73(5) ?
  O2 Ti2 O3 2_555 . 3_555 159.21(8) ?
  O2 Ti2 O3 3_555 . 10_455 99.33(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.33(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.82(7) ?
  O3 Ti2 O3 10_455 . 10_555 148.71(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.84(5) ?
  O3 Ti2 O3 10_555 . 3_555 79.84(5) ?
  O1 Mg2 O2 2_565 . 2_555 102.00(8) ?
  O1 Mg2 O2 2_565 . 3_555 176.62(8) ?
  O1 Mg2 O3 2_565 . 10_455 79.95(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.95(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.79(8) ?
  O2 Mg2 O2 2_555 . 3_555 81.38(8) ?
  O2 Mg2 O3 2_555 . 10_455 103.73(5) ?
  O2 Mg2 O3 2_555 . 10_555 103.73(5) ?
  O2 Mg2 O3 2_555 . 3_555 159.21(8) ?
  O2 Mg2 O3 3_555 . 10_455 99.33(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.33(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.82(7) ?
  O3 Mg2 O3 10_455 . 10_555 148.71(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.84(5) ?
  O3 Mg2 O3 10_555 . 3_555 79.84(5) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


#=======================================================================
data_ATMh_19_i300_580K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60550(10)
_cell_length_b                           9.5106(4)
_cell_length_c                           9.7436(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             334.11(2)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            580
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.662
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.214
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              580
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    682
_diffrn_reflns_theta_min                 4.29
_diffrn_reflns_theta_max                 30.01
_diffrn_reflns_theta_full                29.82
_diffrn_measured_fraction_theta_max      0.98
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.01
_diffrn_reflns_av_unetI/netI             0.0111
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               3
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               13
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               11
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     289
_reflns_number_gt                        268
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0221
_refine_ls_wR_factor_gt                  0.0379
_refine_ls_R_factor_all                  0.0235
_refine_ls_wR_factor_ref                 0.0381
_refine_ls_goodness_of_fit_ref           2.64
_refine_ls_goodness_of_fit_gt            2.73
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 289
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0095
_refine_ls_shift/su_mean                 0.0007
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               390(120)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18457(9) 0.25 Uani 0.0102(3) 4 0.640(6) d . . .
  Ti1 Ti 0 0.18457(9) 0.25 Uani 0.0102(3) 4 0.360(6) d . . .
  Al2 Al 0 0.13501(6) 0.56193(7) Uani 0.0125(2) 8 0.550(3) d . . .
  Ti2 Ti 0 0.13501(6) 0.56193(7) Uani 0.0125(2) 8 0.385(3) d . . .
  Mg2 Mg 0 0.13501(6) 0.56193(7) Uani 0.0125(2) 8 0.065 d . . .
  O1 O 0 0.7580(3) 0.25 Uani 0.0146(7) 4 1 d . . .
  O2 O 0 0.04791(19) 0.1163(2) Uani 0.0144(5) 8 1 d . . .
  O3 O 0 0.3130(2) 0.0721(2) Uani 0.0154(6) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0087(5) 0.0120(5) 0.0099(5) 0 0 0
 Ti1 Ti 0.0087(5) 0.0120(5) 0.0099(5) 0 0 0
 Al2 Al 0.0096(4) 0.0134(4) 0.0146(4) 0 0 0.0003(2)
 Ti2 Ti 0.0096(4) 0.0134(4) 0.0146(4) 0 0 0.0003(2)
 Mg2 Mg 0.0096(4) 0.0134(4) 0.0146(4) 0 0 0.0003(2)
 O1 O 0.0109(13) 0.0157(12) 0.0172(13) 0 0 0
 O2 O 0.0203(12) 0.0113(8) 0.0117(9) 0 0 -0.0009(7)
 O3 O 0.0101(11) 0.0147(9) 0.0214(10) 0 0 0.0031(7)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9332(10) ?
  Al1 O1 . 9_545 1.9332(10) ?
  Al1 O2 . . 1.840(2) ?
  Al1 O2 . 3_555 1.840(2) ?
  Al1 O3 . . 2.120(2) ?
  Al1 O3 . 3_555 2.120(2) ?
  Ti1 O1 . 9_445 1.9332(10) ?
  Ti1 O1 . 9_545 1.9332(10) ?
  Ti1 O2 . . 1.840(2) ?
  Ti1 O2 . 3_555 1.840(2) ?
  Ti1 O3 . . 2.120(2) ?
  Ti1 O3 . 3_555 2.120(2) ?
  Al2 O1 . 2_565 2.0961(15) ?
  Al2 O2 . 2_555 1.8186(19) ?
  Al2 O2 . 3_555 1.924(2) ?
  Al2 O3 . 10_455 1.8720(5) ?
  Al2 O3 . 10_555 1.8720(5) ?
  Al2 O3 . 3_555 2.138(2) ?
  Ti2 O1 . 2_565 2.0961(15) ?
  Ti2 O2 . 2_555 1.8186(19) ?
  Ti2 O2 . 3_555 1.924(2) ?
  Ti2 O3 . 10_455 1.8720(5) ?
  Ti2 O3 . 10_555 1.8720(5) ?
  Ti2 O3 . 3_555 2.138(2) ?
  Mg2 O1 . 2_565 2.0961(15) ?
  Mg2 O2 . 2_555 1.8186(19) ?
  Mg2 O2 . 3_555 1.924(2) ?
  Mg2 O3 . 10_455 1.8720(5) ?
  Mg2 O3 . 10_555 1.8720(5) ?
  Mg2 O3 . 3_555 2.138(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.66(11) ?
  O1 Al1 O2 9_445 . . 104.78(5) ?
  O1 Al1 O2 9_445 . 3_555 104.78(5) ?
  O1 Al1 O3 9_445 . . 77.99(5) ?
  O1 Al1 O3 9_445 . 3_555 77.99(5) ?
  O1 Al1 O2 9_545 . . 104.78(5) ?
  O1 Al1 O2 9_545 . 3_555 104.78(5) ?
  O1 Al1 O3 9_545 . . 77.99(5) ?
  O1 Al1 O3 9_545 . 3_555 77.99(5) ?
  O2 Al1 O2 . . 3_555 90.11(9) ?
  O2 Al1 O3 . . . 80.11(8) ?
  O2 Al1 O3 . . 3_555 170.22(9) ?
  O2 Al1 O3 3_555 . . 170.22(9) ?
  O2 Al1 O3 3_555 . 3_555 80.11(8) ?
  O3 Al1 O3 . . 3_555 109.66(8) ?
  O1 Ti1 O1 9_445 . 9_545 137.66(11) ?
  O1 Ti1 O2 9_445 . . 104.78(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.78(5) ?
  O1 Ti1 O3 9_445 . . 77.99(5) ?
  O1 Ti1 O3 9_445 . 3_555 77.99(5) ?
  O1 Ti1 O2 9_545 . . 104.78(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.78(5) ?
  O1 Ti1 O3 9_545 . . 77.99(5) ?
  O1 Ti1 O3 9_545 . 3_555 77.99(5) ?
  O2 Ti1 O2 . . 3_555 90.11(9) ?
  O2 Ti1 O3 . . . 80.11(8) ?
  O2 Ti1 O3 . . 3_555 170.22(9) ?
  O2 Ti1 O3 3_555 . . 170.22(9) ?
  O2 Ti1 O3 3_555 . 3_555 80.11(8) ?
  O3 Ti1 O3 . . 3_555 109.66(8) ?
  O1 Al2 O2 2_565 . 2_555 102.10(9) ?
  O1 Al2 O2 2_565 . 3_555 176.45(9) ?
  O1 Al2 O3 2_565 . 10_455 79.95(6) ?
  O1 Al2 O3 2_565 . 10_555 79.95(6) ?
  O1 Al2 O3 2_565 . 3_555 98.60(9) ?
  O2 Al2 O2 2_555 . 3_555 81.45(9) ?
  O2 Al2 O3 2_555 . 10_455 103.73(6) ?
  O2 Al2 O3 2_555 . 10_555 103.73(6) ?
  O2 Al2 O3 2_555 . 3_555 159.30(9) ?
  O2 Al2 O3 3_555 . 10_455 99.29(6) ?
  O2 Al2 O3 3_555 . 10_555 99.29(6) ?
  O2 Al2 O3 3_555 . 3_555 77.85(8) ?
  O3 Al2 O3 10_455 . 10_555 148.74(9) ?
  O3 Al2 O3 10_455 . 3_555 79.81(6) ?
  O3 Al2 O3 10_555 . 3_555 79.81(6) ?
  O1 Ti2 O2 2_565 . 2_555 102.10(9) ?
  O1 Ti2 O2 2_565 . 3_555 176.45(9) ?
  O1 Ti2 O3 2_565 . 10_455 79.95(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.95(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.60(9) ?
  O2 Ti2 O2 2_555 . 3_555 81.45(9) ?
  O2 Ti2 O3 2_555 . 10_455 103.73(6) ?
  O2 Ti2 O3 2_555 . 10_555 103.73(6) ?
  O2 Ti2 O3 2_555 . 3_555 159.30(9) ?
  O2 Ti2 O3 3_555 . 10_455 99.29(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.29(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.85(8) ?
  O3 Ti2 O3 10_455 . 10_555 148.74(9) ?
  O3 Ti2 O3 10_455 . 3_555 79.81(6) ?
  O3 Ti2 O3 10_555 . 3_555 79.81(6) ?
  O1 Mg2 O2 2_565 . 2_555 102.10(9) ?
  O1 Mg2 O2 2_565 . 3_555 176.45(9) ?
  O1 Mg2 O3 2_565 . 10_455 79.95(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.95(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.60(9) ?
  O2 Mg2 O2 2_555 . 3_555 81.45(9) ?
  O2 Mg2 O3 2_555 . 10_455 103.73(6) ?
  O2 Mg2 O3 2_555 . 10_555 103.73(6) ?
  O2 Mg2 O3 2_555 . 3_555 159.30(9) ?
  O2 Mg2 O3 3_555 . 10_455 99.29(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.29(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.85(8) ?
  O3 Mg2 O3 10_455 . 10_555 148.74(9) ?
  O3 Mg2 O3 10_455 . 3_555 79.81(6) ?
  O3 Mg2 O3 10_555 . 3_555 79.81(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================




#=======================================================================
data_ATMh_19_i500_787K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6047(2)
_cell_length_b                           9.5311(5)
_cell_length_c                           9.7830(4)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             336.11(3)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            787
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6403
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.194
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              787
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    680
_diffrn_reflns_theta_min                 4.17
_diffrn_reflns_theta_max                 30
_diffrn_reflns_theta_full                29.91
_diffrn_measured_fraction_theta_max      0.98
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0103
_diffrn_reflns_av_unetI/netI             0.0125
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               3
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               13
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               11
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     292
_reflns_number_gt                        269
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0227
_refine_ls_wR_factor_gt                  0.0418
_refine_ls_R_factor_all                  0.0243
_refine_ls_wR_factor_ref                 0.0419
_refine_ls_goodness_of_fit_ref           2.84
_refine_ls_goodness_of_fit_gt            2.97
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 292
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0089
_refine_ls_shift/su_mean                 0.0006
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               580(150)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18350(9) 0.25 Uani 0.0146(3) 4 0.595(6) d . . .
  Ti1 Ti 0 0.18350(9) 0.25 Uani 0.0146(3) 4 0.405(6) d . . .
  Al2 Al 0 0.13498(7) 0.56195(8) Uani 0.0152(3) 8 0.572(3) d . . .
  Ti2 Ti 0 0.13498(7) 0.56195(8) Uani 0.0152(3) 8 0.363(3) d . . .
  Mg2 Mg 0 0.13498(7) 0.56195(8) Uani 0.0152(3) 8 0.065 d . . .
  O1 O 0 0.7561(3) 0.25 Uani 0.0191(8) 4 1 d . . .
  O2 O 0 0.0485(2) 0.1165(2) Uani 0.0189(6) 8 1 d . . .
  O3 O 0 0.3123(2) 0.0720(2) Uani 0.0200(6) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0133(6) 0.0167(5) 0.0139(5) 0 0 0
 Ti1 Ti 0.0133(6) 0.0167(5) 0.0139(5) 0 0 0
 Al2 Al 0.0119(4) 0.0157(4) 0.0180(5) 0 0 0.0004(2)
 Ti2 Ti 0.0119(4) 0.0157(4) 0.0180(5) 0 0 0.0004(2)
 Mg2 Mg 0.0119(4) 0.0157(4) 0.0180(5) 0 0 0.0004(2)
 O1 O 0.0164(15) 0.0206(13) 0.0203(15) 0 0 0
 O2 O 0.0272(13) 0.0145(8) 0.0151(10) 0 0 -0.0007(8)
 O3 O 0.0143(12) 0.0195(10) 0.0262(11) 0 0 0.0045(8)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9305(11) ?
  Al1 O1 . 9_545 1.9305(11) ?
  Al1 O2 . . 1.834(2) ?
  Al1 O2 . 3_555 1.834(2) ?
  Al1 O3 . . 2.130(2) ?
  Al1 O3 . 3_555 2.130(2) ?
  Ti1 O1 . 9_445 1.9305(11) ?
  Ti1 O1 . 9_545 1.9305(11) ?
  Ti1 O2 . . 1.834(2) ?
  Ti1 O2 . 3_555 1.834(2) ?
  Ti1 O3 . . 2.130(2) ?
  Ti1 O3 . 3_555 2.130(2) ?
  Al2 O1 . 2_565 2.1125(16) ?
  Al2 O2 . 2_555 1.828(2) ?
  Al2 O2 . 3_555 1.930(2) ?
  Al2 O3 . 10_455 1.8738(6) ?
  Al2 O3 . 10_555 1.8738(6) ?
  Al2 O3 . 3_555 2.138(2) ?
  Ti2 O1 . 2_565 2.1125(16) ?
  Ti2 O2 . 2_555 1.828(2) ?
  Ti2 O2 . 3_555 1.930(2) ?
  Ti2 O3 . 10_455 1.8738(6) ?
  Ti2 O3 . 10_555 1.8738(6) ?
  Ti2 O3 . 3_555 2.138(2) ?
  Mg2 O1 . 2_565 2.1125(16) ?
  Mg2 O2 . 2_555 1.828(2) ?
  Mg2 O2 . 3_555 1.930(2) ?
  Mg2 O3 . 10_455 1.8738(6) ?
  Mg2 O3 . 10_555 1.8738(6) ?
  Mg2 O3 . 3_555 2.138(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.01(13) ?
  O1 Al1 O2 9_445 . . 104.56(6) ?
  O1 Al1 O2 9_445 . 3_555 104.56(6) ?
  O1 Al1 O3 9_445 . . 78.09(5) ?
  O1 Al1 O3 9_445 . 3_555 78.09(5) ?
  O1 Al1 O2 9_545 . . 104.56(6) ?
  O1 Al1 O2 9_545 . 3_555 104.56(6) ?
  O1 Al1 O3 9_545 . . 78.09(5) ?
  O1 Al1 O3 9_545 . 3_555 78.09(5) ?
  O2 Al1 O2 . . 3_555 90.85(10) ?
  O2 Al1 O3 . . . 79.74(9) ?
  O2 Al1 O3 . . 3_555 170.60(10) ?
  O2 Al1 O3 3_555 . . 170.60(10) ?
  O2 Al1 O3 3_555 . 3_555 79.74(9) ?
  O3 Al1 O3 . . 3_555 109.66(9) ?
  O1 Ti1 O1 9_445 . 9_545 138.01(13) ?
  O1 Ti1 O2 9_445 . . 104.56(6) ?
  O1 Ti1 O2 9_445 . 3_555 104.56(6) ?
  O1 Ti1 O3 9_445 . . 78.09(5) ?
  O1 Ti1 O3 9_445 . 3_555 78.09(5) ?
  O1 Ti1 O2 9_545 . . 104.56(6) ?
  O1 Ti1 O2 9_545 . 3_555 104.56(6) ?
  O1 Ti1 O3 9_545 . . 78.09(5) ?
  O1 Ti1 O3 9_545 . 3_555 78.09(5) ?
  O2 Ti1 O2 . . 3_555 90.85(10) ?
  O2 Ti1 O3 . . . 79.74(9) ?
  O2 Ti1 O3 . . 3_555 170.60(10) ?
  O2 Ti1 O3 3_555 . . 170.60(10) ?
  O2 Ti1 O3 3_555 . 3_555 79.74(9) ?
  O3 Ti1 O3 . . 3_555 109.66(9) ?
  O1 Al2 O2 2_565 . 2_555 102.47(10) ?
  O1 Al2 O2 2_565 . 3_555 175.84(10) ?
  O1 Al2 O3 2_565 . 10_455 79.77(7) ?
  O1 Al2 O3 2_565 . 10_555 79.77(7) ?
  O1 Al2 O3 2_565 . 3_555 98.35(10) ?
  O2 Al2 O2 2_555 . 3_555 81.69(9) ?
  O2 Al2 O3 2_555 . 10_455 103.97(7) ?
  O2 Al2 O3 2_555 . 10_555 103.97(7) ?
  O2 Al2 O3 2_555 . 3_555 159.18(10) ?
  O2 Al2 O3 3_555 . 10_455 99.32(7) ?
  O2 Al2 O3 3_555 . 10_555 99.32(7) ?
  O2 Al2 O3 3_555 . 3_555 77.49(9) ?
  O3 Al2 O3 10_455 . 10_555 148.26(9) ?
  O3 Al2 O3 10_455 . 3_555 79.63(7) ?
  O3 Al2 O3 10_555 . 3_555 79.63(7) ?
  O1 Ti2 O2 2_565 . 2_555 102.47(10) ?
  O1 Ti2 O2 2_565 . 3_555 175.84(10) ?
  O1 Ti2 O3 2_565 . 10_455 79.77(7) ?
  O1 Ti2 O3 2_565 . 10_555 79.77(7) ?
  O1 Ti2 O3 2_565 . 3_555 98.35(10) ?
  O2 Ti2 O2 2_555 . 3_555 81.69(9) ?
  O2 Ti2 O3 2_555 . 10_455 103.97(7) ?
  O2 Ti2 O3 2_555 . 10_555 103.97(7) ?
  O2 Ti2 O3 2_555 . 3_555 159.18(10) ?
  O2 Ti2 O3 3_555 . 10_455 99.32(7) ?
  O2 Ti2 O3 3_555 . 10_555 99.32(7) ?
  O2 Ti2 O3 3_555 . 3_555 77.49(9) ?
  O3 Ti2 O3 10_455 . 10_555 148.26(9) ?
  O3 Ti2 O3 10_455 . 3_555 79.63(7) ?
  O3 Ti2 O3 10_555 . 3_555 79.63(7) ?
  O1 Mg2 O2 2_565 . 2_555 102.47(10) ?
  O1 Mg2 O2 2_565 . 3_555 175.84(10) ?
  O1 Mg2 O3 2_565 . 10_455 79.77(7) ?
  O1 Mg2 O3 2_565 . 10_555 79.77(7) ?
  O1 Mg2 O3 2_565 . 3_555 98.35(10) ?
  O2 Mg2 O2 2_555 . 3_555 81.69(9) ?
  O2 Mg2 O3 2_555 . 10_455 103.97(7) ?
  O2 Mg2 O3 2_555 . 10_555 103.97(7) ?
  O2 Mg2 O3 2_555 . 3_555 159.18(10) ?
  O2 Mg2 O3 3_555 . 10_455 99.32(7) ?
  O2 Mg2 O3 3_555 . 10_555 99.32(7) ?
  O2 Mg2 O3 3_555 . 3_555 77.49(9) ?
  O3 Mg2 O3 10_455 . 10_555 148.26(9) ?
  O3 Mg2 O3 10_455 . 3_555 79.63(7) ?
  O3 Mg2 O3 10_555 . 3_555 79.63(7) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


#=======================================================================
data_ATMh_19_i950_1254K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.5996(7)
_cell_length_b                           9.583(2)
_cell_length_c                           9.887(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             341.08(13)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            1254
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.5872
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.148
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              1254
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3574
_diffrn_reflns_theta_min                 4.12
_diffrn_reflns_theta_max                 45.3
_diffrn_reflns_theta_full                45.3
_diffrn_measured_fraction_theta_max      0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_av_R_equivalents          0.0286
_diffrn_reflns_av_unetI/netI             0.0207
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               18
_diffrn_reflns_limit_l_min               -19
_diffrn_reflns_limit_l_max               16
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     803
_reflns_number_gt                        558
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0308
_refine_ls_wR_factor_gt                  0.0389
_refine_ls_R_factor_all                  0.0466
_refine_ls_wR_factor_ref                 0.0407
_refine_ls_goodness_of_fit_ref           1.77
_refine_ls_goodness_of_fit_gt            2.04
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 803
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0067
_refine_ls_shift/su_mean                 0.0006
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               1390(120)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18118(5) 0.25 Uani 0.02148(14) 4 0.619(4) d . . .
  Ti1 Ti 0 0.18118(5) 0.25 Uani 0.02148(14) 4 0.381(4) d . . .
  Al2 Al 0 0.13466(4) 0.56211(5) Uani 0.02323(11) 8 0.560(2) d . . .
  Ti2 Ti 0 0.13466(4) 0.56211(5) Uani 0.02323(11) 8 0.375(2) d . . .
  Mg2 Mg 0 0.13466(4) 0.56211(5) Uani 0.02323(11) 8 0.065 d . . .
  O1 O 0 0.7552(2) 0.25 Uani 0.0289(4) 4 1 d . . .
  O2 O 0 0.04751(12) 0.11624(13) Uani 0.0294(3) 8 1 d . . .
  O3 O 0 0.31211(14) 0.07249(15) Uani 0.0297(3) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0209(2) 0.0233(2) 0.0202(3) 0 0 0
 Ti1 Ti 0.0209(2) 0.0233(2) 0.0202(3) 0 0 0
 Al2 Al 0.01941(17) 0.02259(16) 0.0277(2) 0 0 0.00055(13)
 Ti2 Ti 0.01941(17) 0.02259(16) 0.0277(2) 0 0 0.00055(13)
 Mg2 Mg 0.01941(17) 0.02259(16) 0.0277(2) 0 0 0.00055(13)
 O1 O 0.0239(7) 0.0321(7) 0.0305(9) 0 0 0
 O2 O 0.0448(7) 0.0207(4) 0.0227(5) 0 0 -0.0027(4)
 O3 O 0.0206(5) 0.0273(5) 0.0412(7) 0 0 0.0041(5)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9346(10) ?
  Al1 O1 . 9_545 1.9346(10) ?
  Al1 O2 . . 1.8412(14) ?
  Al1 O2 . 3_555 1.8412(14) ?
  Al1 O3 . . 2.1575(16) ?
  Al1 O3 . 3_555 2.1575(16) ?
  Ti1 O1 . 9_445 1.9346(10) ?
  Ti1 O1 . 9_545 1.9346(10) ?
  Ti1 O2 . . 1.8412(14) ?
  Ti1 O2 . 3_555 1.8412(14) ?
  Ti1 O3 . . 2.1575(16) ?
  Ti1 O3 . 3_555 2.1575(16) ?
  Al2 O1 . 2_565 2.1366(13) ?
  Al2 O2 . 2_555 1.8260(14) ?
  Al2 O2 . 3_555 1.9512(16) ?
  Al2 O3 . 10_455 1.8735(8) ?
  Al2 O3 . 10_555 1.8735(8) ?
  Al2 O3 . 3_555 2.1595(16) ?
  Ti2 O1 . 2_565 2.1366(13) ?
  Ti2 O2 . 2_555 1.8260(14) ?
  Ti2 O2 . 3_555 1.9512(16) ?
  Ti2 O3 . 10_455 1.8735(8) ?
  Ti2 O3 . 10_555 1.8735(8) ?
  Ti2 O3 . 3_555 2.1595(16) ?
  Mg2 O1 . 2_565 2.1366(13) ?
  Mg2 O2 . 2_555 1.8260(14) ?
  Mg2 O2 . 3_555 1.9512(16) ?
  Mg2 O3 . 10_455 1.8735(8) ?
  Mg2 O3 . 10_555 1.8735(8) ?
  Mg2 O3 . 3_555 2.1595(16) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 136.98(8) ?
  O1 Al1 O2 9_445 . . 104.78(4) ?
  O1 Al1 O2 9_445 . 3_555 104.78(4) ?
  O1 Al1 O3 9_445 . . 77.69(3) ?
  O1 Al1 O3 9_445 . 3_555 77.69(3) ?
  O1 Al1 O2 9_545 . . 104.78(4) ?
  O1 Al1 O2 9_545 . 3_555 104.78(4) ?
  O1 Al1 O3 9_545 . . 77.69(3) ?
  O1 Al1 O3 9_545 . 3_555 77.69(3) ?
  O2 Al1 O2 . . 3_555 91.83(6) ?
  O2 Al1 O3 . . . 79.65(6) ?
  O2 Al1 O3 . . 3_555 171.48(6) ?
  O2 Al1 O3 3_555 . . 171.48(6) ?
  O2 Al1 O3 3_555 . 3_555 79.65(6) ?
  O3 Al1 O3 . . 3_555 108.88(6) ?
  O1 Ti1 O1 9_445 . 9_545 136.98(8) ?
  O1 Ti1 O2 9_445 . . 104.78(4) ?
  O1 Ti1 O2 9_445 . 3_555 104.78(4) ?
  O1 Ti1 O3 9_445 . . 77.69(3) ?
  O1 Ti1 O3 9_445 . 3_555 77.69(3) ?
  O1 Ti1 O2 9_545 . . 104.78(4) ?
  O1 Ti1 O2 9_545 . 3_555 104.78(4) ?
  O1 Ti1 O3 9_545 . . 77.69(3) ?
  O1 Ti1 O3 9_545 . 3_555 77.69(3) ?
  O2 Ti1 O2 . . 3_555 91.83(6) ?
  O2 Ti1 O3 . . . 79.65(6) ?
  O2 Ti1 O3 . . 3_555 171.48(6) ?
  O2 Ti1 O3 3_555 . . 171.48(6) ?
  O2 Ti1 O3 3_555 . 3_555 79.65(6) ?
  O3 Ti1 O3 . . 3_555 108.88(6) ?
  O1 Al2 O2 2_565 . 2_555 102.56(7) ?
  O1 Al2 O2 2_565 . 3_555 175.74(6) ?
  O1 Al2 O3 2_565 . 10_455 79.50(5) ?
  O1 Al2 O3 2_565 . 10_555 79.50(5) ?
  O1 Al2 O3 2_565 . 3_555 98.44(6) ?
  O2 Al2 O2 2_555 . 3_555 81.70(6) ?
  O2 Al2 O3 2_555 . 10_455 104.14(4) ?
  O2 Al2 O3 2_555 . 10_555 104.14(4) ?
  O2 Al2 O3 2_555 . 3_555 159.00(6) ?
  O2 Al2 O3 3_555 . 10_455 99.56(5) ?
  O2 Al2 O3 3_555 . 10_555 99.56(5) ?
  O2 Al2 O3 3_555 . 3_555 77.30(6) ?
  O3 Al2 O3 10_455 . 10_555 147.75(6) ?
  O3 Al2 O3 10_455 . 3_555 79.59(4) ?
  O3 Al2 O3 10_555 . 3_555 79.59(4) ?
  O1 Ti2 O2 2_565 . 2_555 102.56(7) ?
  O1 Ti2 O2 2_565 . 3_555 175.74(6) ?
  O1 Ti2 O3 2_565 . 10_455 79.50(5) ?
  O1 Ti2 O3 2_565 . 10_555 79.50(5) ?
  O1 Ti2 O3 2_565 . 3_555 98.44(6) ?
  O2 Ti2 O2 2_555 . 3_555 81.70(6) ?
  O2 Ti2 O3 2_555 . 10_455 104.14(4) ?
  O2 Ti2 O3 2_555 . 10_555 104.14(4) ?
  O2 Ti2 O3 2_555 . 3_555 159.00(6) ?
  O2 Ti2 O3 3_555 . 10_455 99.56(5) ?
  O2 Ti2 O3 3_555 . 10_555 99.56(5) ?
  O2 Ti2 O3 3_555 . 3_555 77.30(6) ?
  O3 Ti2 O3 10_455 . 10_555 147.75(6) ?
  O3 Ti2 O3 10_455 . 3_555 79.59(4) ?
  O3 Ti2 O3 10_555 . 3_555 79.59(4) ?
  O1 Mg2 O2 2_565 . 2_555 102.56(7) ?
  O1 Mg2 O2 2_565 . 3_555 175.74(6) ?
  O1 Mg2 O3 2_565 . 10_455 79.50(5) ?
  O1 Mg2 O3 2_565 . 10_555 79.50(5) ?
  O1 Mg2 O3 2_565 . 3_555 98.44(6) ?
  O2 Mg2 O2 2_555 . 3_555 81.70(6) ?
  O2 Mg2 O3 2_555 . 10_455 104.14(4) ?
  O2 Mg2 O3 2_555 . 10_555 104.14(4) ?
  O2 Mg2 O3 2_555 . 3_555 159.00(6) ?
  O2 Mg2 O3 3_555 . 10_455 99.56(5) ?
  O2 Mg2 O3 3_555 . 10_555 99.56(5) ?
  O2 Mg2 O3 3_555 . 3_555 77.30(6) ?
  O3 Mg2 O3 10_455 . 10_555 147.75(6) ?
  O3 Mg2 O3 10_455 . 3_555 79.59(4) ?
  O3 Mg2 O3 10_555 . 3_555 79.59(4) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================



#=======================================================================
data_ATMh_19_d700_995K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.5984(3)
_cell_length_b                           9.5503(9)
_cell_length_c                           9.8268(9)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             337.71(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            995
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6231
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.179
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              995
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    666
_diffrn_reflns_theta_min                 4.15
_diffrn_reflns_theta_max                 30.01
_diffrn_reflns_theta_full                27.14
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0078
_diffrn_reflns_av_unetI/netI             0.0089
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               11
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     286
_reflns_number_gt                        265
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0188
_refine_ls_wR_factor_gt                  0.0348
_refine_ls_R_factor_all                  0.0206
_refine_ls_wR_factor_ref                 0.0354
_refine_ls_goodness_of_fit_ref           2.48
_refine_ls_goodness_of_fit_gt            2.54
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 286
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0063
_refine_ls_shift/su_mean                 0.0011
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               1070(140)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18263(9) 0.25 Uani 0.0172(3) 4 0.604(5) d . . .
  Ti1 Ti 0 0.18263(9) 0.25 Uani 0.0172(3) 4 0.396(5) d . . .
  Al2 Al 0 0.13481(6) 0.56208(7) Uani 0.0181(2) 8 0.568(3) d . . .
  Ti2 Ti 0 0.13481(6) 0.56208(7) Uani 0.0181(2) 8 0.367(3) d . . .
  Mg2 Mg 0 0.13481(6) 0.56208(7) Uani 0.0181(2) 8 0.065 d . . .
  O1 O 0 0.7557(3) 0.25 Uani 0.0227(7) 4 1 d . . .
  O2 O 0 0.0479(2) 0.1164(2) Uani 0.0234(6) 8 1 d . . .
  O3 O 0 0.3123(2) 0.0723(2) Uani 0.0237(6) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0158(4) 0.0188(5) 0.0169(5) 0 0 0
 Ti1 Ti 0.0158(4) 0.0188(5) 0.0169(5) 0 0 0
 Al2 Al 0.0140(4) 0.0181(4) 0.0223(4) 0 0 0.0003(2)
 Ti2 Ti 0.0140(4) 0.0181(4) 0.0223(4) 0 0 0.0003(2)
 Mg2 Mg 0.0140(4) 0.0181(4) 0.0223(4) 0 0 0.0003(2)
 O1 O 0.0177(11) 0.0245(13) 0.0258(14) 0 0 0
 O2 O 0.0354(11) 0.0172(8) 0.0176(9) 0 0 -0.0018(7)
 O3 O 0.0159(9) 0.0230(10) 0.0323(11) 0 0 0.0038(8)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9297(11) ?
  Al1 O1 . 9_545 1.9297(11) ?
  Al1 O2 . . 1.838(2) ?
  Al1 O2 . 3_555 1.838(2) ?
  Al1 O3 . . 2.140(2) ?
  Al1 O3 . 3_555 2.140(2) ?
  Ti1 O1 . 9_445 1.9297(11) ?
  Ti1 O1 . 9_545 1.9297(11) ?
  Ti1 O2 . . 1.838(2) ?
  Ti1 O2 . 3_555 1.838(2) ?
  Ti1 O3 . . 2.140(2) ?
  Ti1 O3 . 3_555 2.140(2) ?
  Al2 O1 . 2_565 2.1223(16) ?
  Al2 O2 . 2_555 1.825(2) ?
  Al2 O2 . 3_555 1.940(2) ?
  Al2 O3 . 10_455 1.8716(6) ?
  Al2 O3 . 10_555 1.8716(6) ?
  Al2 O3 . 3_555 2.149(2) ?
  Ti2 O1 . 2_565 2.1223(16) ?
  Ti2 O2 . 2_555 1.825(2) ?
  Ti2 O2 . 3_555 1.940(2) ?
  Ti2 O3 . 10_455 1.8716(6) ?
  Ti2 O3 . 10_555 1.8716(6) ?
  Ti2 O3 . 3_555 2.149(2) ?
  Mg2 O1 . 2_565 2.1223(16) ?
  Mg2 O2 . 2_555 1.825(2) ?
  Mg2 O2 . 3_555 1.940(2) ?
  Mg2 O3 . 10_455 1.8716(6) ?
  Mg2 O3 . 10_555 1.8716(6) ?
  Mg2 O3 . 3_555 2.149(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.61(12) ?
  O1 Al1 O2 9_445 . . 104.66(6) ?
  O1 Al1 O2 9_445 . 3_555 104.66(6) ?
  O1 Al1 O3 9_445 . . 77.93(5) ?
  O1 Al1 O3 9_445 . 3_555 77.93(5) ?
  O1 Al1 O2 9_545 . . 104.66(6) ?
  O1 Al1 O2 9_545 . 3_555 104.66(6) ?
  O1 Al1 O3 9_545 . . 77.93(5) ?
  O1 Al1 O3 9_545 . 3_555 77.93(5) ?
  O2 Al1 O2 . . 3_555 91.18(9) ?
  O2 Al1 O3 . . . 79.75(8) ?
  O2 Al1 O3 . . 3_555 170.93(9) ?
  O2 Al1 O3 3_555 . . 170.93(9) ?
  O2 Al1 O3 3_555 . 3_555 79.75(8) ?
  O3 Al1 O3 . . 3_555 109.32(9) ?
  O1 Ti1 O1 9_445 . 9_545 137.61(12) ?
  O1 Ti1 O2 9_445 . . 104.66(6) ?
  O1 Ti1 O2 9_445 . 3_555 104.66(6) ?
  O1 Ti1 O3 9_445 . . 77.93(5) ?
  O1 Ti1 O3 9_445 . 3_555 77.93(5) ?
  O1 Ti1 O2 9_545 . . 104.66(6) ?
  O1 Ti1 O2 9_545 . 3_555 104.66(6) ?
  O1 Ti1 O3 9_545 . . 77.93(5) ?
  O1 Ti1 O3 9_545 . 3_555 77.93(5) ?
  O2 Ti1 O2 . . 3_555 91.18(9) ?
  O2 Ti1 O3 . . . 79.75(8) ?
  O2 Ti1 O3 . . 3_555 170.93(9) ?
  O2 Ti1 O3 3_555 . . 170.93(9) ?
  O2 Ti1 O3 3_555 . 3_555 79.75(8) ?
  O3 Ti1 O3 . . 3_555 109.32(9) ?
  O1 Al2 O2 2_565 . 2_555 102.53(10) ?
  O1 Al2 O2 2_565 . 3_555 175.80(9) ?
  O1 Al2 O3 2_565 . 10_455 79.63(7) ?
  O1 Al2 O3 2_565 . 10_555 79.63(7) ?
  O1 Al2 O3 2_565 . 3_555 98.41(9) ?
  O2 Al2 O2 2_555 . 3_555 81.68(9) ?
  O2 Al2 O3 2_555 . 10_455 104.04(6) ?
  O2 Al2 O3 2_555 . 10_555 104.04(6) ?
  O2 Al2 O3 2_555 . 3_555 159.06(9) ?
  O2 Al2 O3 3_555 . 10_455 99.45(7) ?
  O2 Al2 O3 3_555 . 10_555 99.45(7) ?
  O2 Al2 O3 3_555 . 3_555 77.39(8) ?
  O3 Al2 O3 10_455 . 10_555 148.02(9) ?
  O3 Al2 O3 10_455 . 3_555 79.63(6) ?
  O3 Al2 O3 10_555 . 3_555 79.63(6) ?
  O1 Ti2 O2 2_565 . 2_555 102.53(10) ?
  O1 Ti2 O2 2_565 . 3_555 175.80(9) ?
  O1 Ti2 O3 2_565 . 10_455 79.63(7) ?
  O1 Ti2 O3 2_565 . 10_555 79.63(7) ?
  O1 Ti2 O3 2_565 . 3_555 98.41(9) ?
  O2 Ti2 O2 2_555 . 3_555 81.68(9) ?
  O2 Ti2 O3 2_555 . 10_455 104.04(6) ?
  O2 Ti2 O3 2_555 . 10_555 104.04(6) ?
  O2 Ti2 O3 2_555 . 3_555 159.06(9) ?
  O2 Ti2 O3 3_555 . 10_455 99.45(7) ?
  O2 Ti2 O3 3_555 . 10_555 99.45(7) ?
  O2 Ti2 O3 3_555 . 3_555 77.39(8) ?
  O3 Ti2 O3 10_455 . 10_555 148.02(9) ?
  O3 Ti2 O3 10_455 . 3_555 79.63(6) ?
  O3 Ti2 O3 10_555 . 3_555 79.63(6) ?
  O1 Mg2 O2 2_565 . 2_555 102.53(10) ?
  O1 Mg2 O2 2_565 . 3_555 175.80(9) ?
  O1 Mg2 O3 2_565 . 10_455 79.63(7) ?
  O1 Mg2 O3 2_565 . 10_555 79.63(7) ?
  O1 Mg2 O3 2_565 . 3_555 98.41(9) ?
  O2 Mg2 O2 2_555 . 3_555 81.68(9) ?
  O2 Mg2 O3 2_555 . 10_455 104.04(6) ?
  O2 Mg2 O3 2_555 . 10_555 104.04(6) ?
  O2 Mg2 O3 2_555 . 3_555 159.06(9) ?
  O2 Mg2 O3 3_555 . 10_455 99.45(7) ?
  O2 Mg2 O3 3_555 . 10_555 99.45(7) ?
  O2 Mg2 O3 3_555 . 3_555 77.39(8) ?
  O3 Mg2 O3 10_455 . 10_555 148.02(9) ?
  O3 Mg2 O3 10_455 . 3_555 79.63(6) ?
  O3 Mg2 O3 10_555 . 3_555 79.63(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================



#=======================================================================
data_ATMh_19_d500_787K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.5996(3)
_cell_length_b                           9.5269(9)
_cell_length_c                           9.7846(9)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             335.54(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            787
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6464
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.2
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              787
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    670
_diffrn_reflns_theta_min                 4.17
_diffrn_reflns_theta_max                 30.02
_diffrn_reflns_theta_full                27.25
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0086
_diffrn_reflns_av_unetI/netI             0.0099
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               11
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     287
_reflns_number_gt                        264
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0193
_refine_ls_wR_factor_gt                  0.0334
_refine_ls_R_factor_all                  0.0207
_refine_ls_wR_factor_ref                 0.0338
_refine_ls_goodness_of_fit_ref           2.34
_refine_ls_goodness_of_fit_gt            2.42
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 287
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0072
_refine_ls_shift/su_mean                 0.0024
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               940(120)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18384(9) 0.25 Uani 0.0139(3) 4 0.615(5) d . . .
  Ti1 Ti 0 0.18384(9) 0.25 Uani 0.0139(3) 4 0.385(5) d . . .
  Al2 Al 0 0.13492(6) 0.56212(7) Uani 0.0152(2) 8 0.563(3) d . . .
  Ti2 Ti 0 0.13492(6) 0.56212(7) Uani 0.0152(2) 8 0.372(3) d . . .
  Mg2 Mg 0 0.13492(6) 0.56212(7) Uani 0.0152(2) 8 0.065 d . . .
  O1 O 0 0.7572(3) 0.25 Uani 0.0188(7) 4 1 d . . .
  O2 O 0 0.04826(19) 0.11654(19) Uani 0.0192(5) 8 1 d . . .
  O3 O 0 0.31238(20) 0.07232(19) Uani 0.0194(5) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0125(4) 0.0158(5) 0.0134(5) 0 0 0
 Ti1 Ti 0.0125(4) 0.0158(5) 0.0134(5) 0 0 0
 Al2 Al 0.0114(3) 0.0161(4) 0.0181(4) 0 0 0.0003(2)
 Ti2 Ti 0.0114(3) 0.0161(4) 0.0181(4) 0 0 0.0003(2)
 Mg2 Mg 0.0114(3) 0.0161(4) 0.0181(4) 0 0 0.0003(2)
 O1 O 0.0149(11) 0.0201(12) 0.0214(13) 0 0 0
 O2 O 0.0283(10) 0.0148(8) 0.0145(9) 0 0 -0.0009(7)
 O3 O 0.0127(8) 0.0189(9) 0.0265(10) 0 0 0.0036(7)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9307(10) ?
  Al1 O1 . 9_545 1.9307(10) ?
  Al1 O2 . . 1.8367(19) ?
  Al1 O2 . 3_555 1.8367(19) ?
  Al1 O3 . . 2.127(2) ?
  Al1 O3 . 3_555 2.127(2) ?
  Ti1 O1 . 9_445 1.9307(10) ?
  Ti1 O1 . 9_545 1.9307(10) ?
  Ti1 O2 . . 1.8367(19) ?
  Ti1 O2 . 3_555 1.8367(19) ?
  Ti1 O3 . . 2.127(2) ?
  Ti1 O3 . 3_555 2.127(2) ?
  Al2 O1 . 2_565 2.1062(14) ?
  Al2 O2 . 2_555 1.8246(19) ?
  Al2 O2 . 3_555 1.933(2) ?
  Al2 O3 . 10_455 1.8712(6) ?
  Al2 O3 . 10_555 1.8712(6) ?
  Al2 O3 . 3_555 2.142(2) ?
  Ti2 O1 . 2_565 2.1062(14) ?
  Ti2 O2 . 2_555 1.8246(19) ?
  Ti2 O2 . 3_555 1.933(2) ?
  Ti2 O3 . 10_455 1.8712(6) ?
  Ti2 O3 . 10_555 1.8712(6) ?
  Ti2 O3 . 3_555 2.142(2) ?
  Mg2 O1 . 2_565 2.1062(14) ?
  Mg2 O2 . 2_555 1.8246(19) ?
  Mg2 O2 . 3_555 1.933(2) ?
  Mg2 O3 . 10_455 1.8712(6) ?
  Mg2 O3 . 10_555 1.8712(6) ?
  Mg2 O3 . 3_555 2.142(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.56(11) ?
  O1 Al1 O2 9_445 . . 104.75(5) ?
  O1 Al1 O2 9_445 . 3_555 104.75(5) ?
  O1 Al1 O3 9_445 . . 77.97(5) ?
  O1 Al1 O3 9_445 . 3_555 77.97(5) ?
  O1 Al1 O2 9_545 . . 104.75(5) ?
  O1 Al1 O2 9_545 . 3_555 104.75(5) ?
  O1 Al1 O3 9_545 . . 77.97(5) ?
  O1 Al1 O3 9_545 . 3_555 77.97(5) ?
  O2 Al1 O2 . . 3_555 90.62(9) ?
  O2 Al1 O3 . . . 79.85(8) ?
  O2 Al1 O3 . . 3_555 170.47(8) ?
  O2 Al1 O3 3_555 . . 170.47(8) ?
  O2 Al1 O3 3_555 . 3_555 79.85(8) ?
  O3 Al1 O3 . . 3_555 109.68(8) ?
  O1 Ti1 O1 9_445 . 9_545 137.56(11) ?
  O1 Ti1 O2 9_445 . . 104.75(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.75(5) ?
  O1 Ti1 O3 9_445 . . 77.97(5) ?
  O1 Ti1 O3 9_445 . 3_555 77.97(5) ?
  O1 Ti1 O2 9_545 . . 104.75(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.75(5) ?
  O1 Ti1 O3 9_545 . . 77.97(5) ?
  O1 Ti1 O3 9_545 . 3_555 77.97(5) ?
  O2 Ti1 O2 . . 3_555 90.62(9) ?
  O2 Ti1 O3 . . . 79.85(8) ?
  O2 Ti1 O3 . . 3_555 170.47(8) ?
  O2 Ti1 O3 3_555 . . 170.47(8) ?
  O2 Ti1 O3 3_555 . 3_555 79.85(8) ?
  O3 Ti1 O3 . . 3_555 109.68(8) ?
  O1 Al2 O2 2_565 . 2_555 102.24(9) ?
  O1 Al2 O2 2_565 . 3_555 176.07(9) ?
  O1 Al2 O3 2_565 . 10_455 79.78(6) ?
  O1 Al2 O3 2_565 . 10_555 79.78(6) ?
  O1 Al2 O3 2_565 . 3_555 98.67(8) ?
  O2 Al2 O2 2_555 . 3_555 81.69(8) ?
  O2 Al2 O3 2_555 . 10_455 103.95(6) ?
  O2 Al2 O3 2_555 . 10_555 103.95(6) ?
  O2 Al2 O3 2_555 . 3_555 159.09(9) ?
  O2 Al2 O3 3_555 . 10_455 99.37(6) ?
  O2 Al2 O3 3_555 . 10_555 99.37(6) ?
  O2 Al2 O3 3_555 . 3_555 77.39(8) ?
  O3 Al2 O3 10_455 . 10_555 148.24(8) ?
  O3 Al2 O3 10_455 . 3_555 79.69(6) ?
  O3 Al2 O3 10_555 . 3_555 79.69(6) ?
  O1 Ti2 O2 2_565 . 2_555 102.24(9) ?
  O1 Ti2 O2 2_565 . 3_555 176.07(9) ?
  O1 Ti2 O3 2_565 . 10_455 79.78(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.78(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.67(8) ?
  O2 Ti2 O2 2_555 . 3_555 81.69(8) ?
  O2 Ti2 O3 2_555 . 10_455 103.95(6) ?
  O2 Ti2 O3 2_555 . 10_555 103.95(6) ?
  O2 Ti2 O3 2_555 . 3_555 159.09(9) ?
  O2 Ti2 O3 3_555 . 10_455 99.37(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.37(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.39(8) ?
  O3 Ti2 O3 10_455 . 10_555 148.24(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.69(6) ?
  O3 Ti2 O3 10_555 . 3_555 79.69(6) ?
  O1 Mg2 O2 2_565 . 2_555 102.24(9) ?
  O1 Mg2 O2 2_565 . 3_555 176.07(9) ?
  O1 Mg2 O3 2_565 . 10_455 79.78(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.78(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.67(8) ?
  O2 Mg2 O2 2_555 . 3_555 81.69(8) ?
  O2 Mg2 O3 2_555 . 10_455 103.95(6) ?
  O2 Mg2 O3 2_555 . 10_555 103.95(6) ?
  O2 Mg2 O3 2_555 . 3_555 159.09(9) ?
  O2 Mg2 O3 3_555 . 10_455 99.37(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.37(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.39(8) ?
  O3 Mg2 O3 10_455 . 10_555 148.24(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.69(6) ?
  O3 Mg2 O3 10_555 . 3_555 79.69(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================





#=======================================================================
data_ATMh_19_d300_580K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6012(3)
_cell_length_b                           9.5054(9)
_cell_length_c                           9.7455(8)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             333.60(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            580
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6677
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.219
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              580
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    662
_diffrn_reflns_theta_min                 4.18
_diffrn_reflns_theta_max                 30.01
_diffrn_reflns_theta_full                27.36
_diffrn_measured_fraction_theta_max      0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0101
_diffrn_reflns_av_unetI/netI             0.0116
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               11
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     285
_reflns_number_gt                        267
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0193
_refine_ls_wR_factor_gt                  0.0327
_refine_ls_R_factor_all                  0.0204
_refine_ls_wR_factor_ref                 0.0331
_refine_ls_goodness_of_fit_ref           2.29
_refine_ls_goodness_of_fit_gt            2.34
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 285
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0079
_refine_ls_shift/su_mean                 0.0029
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               700(120)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18469(8) 0.25 Uani 0.0109(3) 4 0.620(5) d . . .
  Ti1 Ti 0 0.18469(8) 0.25 Uani 0.0109(3) 4 0.380(5) d . . .
  Al2 Al 0 0.13501(6) 0.56203(6) Uani 0.0120(2) 8 0.560(3) d . . .
  Ti2 Ti 0 0.13501(6) 0.56203(6) Uani 0.0120(2) 8 0.375(3) d . . .
  Mg2 Mg 0 0.13501(6) 0.56203(6) Uani 0.0120(2) 8 0.065 d . . .
  O1 O 0 0.7576(3) 0.25 Uani 0.0147(6) 4 1 d . . .
  O2 O 0 0.04858(17) 0.11653(19) Uani 0.0150(5) 8 1 d . . .
  O3 O 0 0.31243(18) 0.07215(19) Uani 0.0156(5) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0099(4) 0.0127(5) 0.0101(5) 0 0 0
 Ti1 Ti 0.0099(4) 0.0127(5) 0.0101(5) 0 0 0
 Al2 Al 0.0094(3) 0.0127(3) 0.0140(4) 0 0 0.0003(2)
 Ti2 Ti 0.0094(3) 0.0127(3) 0.0140(4) 0 0 0.0003(2)
 Mg2 Mg 0.0094(3) 0.0127(3) 0.0140(4) 0 0 0.0003(2)
 O1 O 0.0124(10) 0.0155(11) 0.0162(12) 0 0 0
 O2 O 0.0216(9) 0.0120(7) 0.0115(8) 0 0 -0.0006(6)
 O3 O 0.0109(8) 0.0154(8) 0.0203(9) 0 0 0.0029(6)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9294(9) ?
  Al1 O1 . 9_545 1.9294(9) ?
  Al1 O2 . . 1.8346(18) ?
  Al1 O2 . 3_555 1.8346(18) ?
  Al1 O3 . . 2.1162(18) ?
  Al1 O3 . 3_555 2.1162(18) ?
  Ti1 O1 . 9_445 1.9294(9) ?
  Ti1 O1 . 9_545 1.9294(9) ?
  Ti1 O2 . . 1.8346(18) ?
  Ti1 O2 . 3_555 1.8346(18) ?
  Ti1 O3 . . 2.1162(18) ?
  Ti1 O3 . 3_555 2.1162(18) ?
  Al2 O1 . 2_565 2.0971(13) ?
  Al2 O2 . 2_555 1.8241(18) ?
  Al2 O2 . 3_555 1.9243(19) ?
  Al2 O3 . 10_455 1.8712(6) ?
  Al2 O3 . 10_555 1.8712(6) ?
  Al2 O3 . 3_555 2.1341(19) ?
  Ti2 O1 . 2_565 2.0971(13) ?
  Ti2 O2 . 2_555 1.8241(18) ?
  Ti2 O2 . 3_555 1.9243(19) ?
  Ti2 O3 . 10_455 1.8712(6) ?
  Ti2 O3 . 10_555 1.8712(6) ?
  Ti2 O3 . 3_555 2.1341(19) ?
  Mg2 O1 . 2_565 2.0971(13) ?
  Mg2 O2 . 2_555 1.8241(18) ?
  Mg2 O2 . 3_555 1.9243(19) ?
  Mg2 O3 . 10_455 1.8712(6) ?
  Mg2 O3 . 10_555 1.8712(6) ?
  Mg2 O3 . 3_555 2.1341(19) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.90(10) ?
  O1 Al1 O2 9_445 . . 104.67(5) ?
  O1 Al1 O2 9_445 . 3_555 104.67(5) ?
  O1 Al1 O3 9_445 . . 78.11(4) ?
  O1 Al1 O3 9_445 . 3_555 78.11(4) ?
  O1 Al1 O2 9_545 . . 104.67(5) ?
  O1 Al1 O2 9_545 . 3_555 104.67(5) ?
  O1 Al1 O3 9_545 . . 78.11(4) ?
  O1 Al1 O3 9_545 . 3_555 78.11(4) ?
  O2 Al1 O2 . . 3_555 90.31(8) ?
  O2 Al1 O3 . . . 79.86(7) ?
  O2 Al1 O3 . . 3_555 170.17(8) ?
  O2 Al1 O3 3_555 . . 170.17(8) ?
  O2 Al1 O3 3_555 . 3_555 79.86(7) ?
  O3 Al1 O3 . . 3_555 109.97(7) ?
  O1 Ti1 O1 9_445 . 9_545 137.90(10) ?
  O1 Ti1 O2 9_445 . . 104.67(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.67(5) ?
  O1 Ti1 O3 9_445 . . 78.11(4) ?
  O1 Ti1 O3 9_445 . 3_555 78.11(4) ?
  O1 Ti1 O2 9_545 . . 104.67(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.67(5) ?
  O1 Ti1 O3 9_545 . . 78.11(4) ?
  O1 Ti1 O3 9_545 . 3_555 78.11(4) ?
  O2 Ti1 O2 . . 3_555 90.31(8) ?
  O2 Ti1 O3 . . . 79.86(7) ?
  O2 Ti1 O3 . . 3_555 170.17(8) ?
  O2 Ti1 O3 3_555 . . 170.17(8) ?
  O2 Ti1 O3 3_555 . 3_555 79.86(7) ?
  O3 Ti1 O3 . . 3_555 109.97(7) ?
  O1 Al2 O2 2_565 . 2_555 102.20(9) ?
  O1 Al2 O2 2_565 . 3_555 176.14(8) ?
  O1 Al2 O3 2_565 . 10_455 79.86(6) ?
  O1 Al2 O3 2_565 . 10_555 79.86(6) ?
  O1 Al2 O3 2_565 . 3_555 98.66(8) ?
  O2 Al2 O2 2_555 . 3_555 81.65(8) ?
  O2 Al2 O3 2_555 . 10_455 103.89(5) ?
  O2 Al2 O3 2_555 . 10_555 103.89(5) ?
  O2 Al2 O3 2_555 . 3_555 159.14(8) ?
  O2 Al2 O3 3_555 . 10_455 99.30(6) ?
  O2 Al2 O3 3_555 . 10_555 99.30(6) ?
  O2 Al2 O3 3_555 . 3_555 77.48(7) ?
  O3 Al2 O3 10_455 . 10_555 148.41(8) ?
  O3 Al2 O3 10_455 . 3_555 79.71(6) ?
  O3 Al2 O3 10_555 . 3_555 79.71(6) ?
  O1 Ti2 O2 2_565 . 2_555 102.20(9) ?
  O1 Ti2 O2 2_565 . 3_555 176.14(8) ?
  O1 Ti2 O3 2_565 . 10_455 79.86(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.86(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.66(8) ?
  O2 Ti2 O2 2_555 . 3_555 81.65(8) ?
  O2 Ti2 O3 2_555 . 10_455 103.89(5) ?
  O2 Ti2 O3 2_555 . 10_555 103.89(5) ?
  O2 Ti2 O3 2_555 . 3_555 159.14(8) ?
  O2 Ti2 O3 3_555 . 10_455 99.30(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.30(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.48(7) ?
  O3 Ti2 O3 10_455 . 10_555 148.41(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.71(6) ?
  O3 Ti2 O3 10_555 . 3_555 79.71(6) ?
  O1 Mg2 O2 2_565 . 2_555 102.20(9) ?
  O1 Mg2 O2 2_565 . 3_555 176.14(8) ?
  O1 Mg2 O3 2_565 . 10_455 79.86(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.86(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.66(8) ?
  O2 Mg2 O2 2_555 . 3_555 81.65(8) ?
  O2 Mg2 O3 2_555 . 10_455 103.89(5) ?
  O2 Mg2 O3 2_555 . 10_555 103.89(5) ?
  O2 Mg2 O3 2_555 . 3_555 159.14(8) ?
  O2 Mg2 O3 3_555 . 10_455 99.30(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.30(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.48(7) ?
  O3 Mg2 O3 10_455 . 10_555 148.41(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.71(6) ?
  O3 Mg2 O3 10_555 . 3_555 79.71(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================




#=======================================================================
data_ATMh_19_d100_373K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6034(3)
_cell_length_b                           9.4862(9)
_cell_length_c                           9.7106(9)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             331.93(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            373
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6861
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.235
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              373
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    664
_diffrn_reflns_theta_min                 4.2
_diffrn_reflns_theta_max                 30.02
_diffrn_reflns_theta_full                27.45
_diffrn_measured_fraction_theta_max      0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0112
_diffrn_reflns_av_unetI/netI             0.0167
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     284
_reflns_number_gt                        271
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0213
_refine_ls_wR_factor_gt                  0.0384
_refine_ls_R_factor_all                  0.0223
_refine_ls_wR_factor_ref                 0.0387
_refine_ls_goodness_of_fit_ref           2.55
_refine_ls_goodness_of_fit_gt            2.59
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 284
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0068
_refine_ls_shift/su_mean                 0.0026
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               720(140)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18556(8) 0.25 Uani 0.0084(3) 4 0.619(6) d . . .
  Ti1 Ti 0 0.18556(8) 0.25 Uani 0.0084(3) 4 0.381(6) d . . .
  Al2 Al 0 0.13515(6) 0.56199(6) Uani 0.0094(2) 8 0.560(3) d . . .
  Ti2 Ti 0 0.13515(6) 0.56199(6) Uani 0.0094(2) 8 0.375(3) d . . .
  Mg2 Mg 0 0.13515(6) 0.56199(6) Uani 0.0094(2) 8 0.065 d . . .
  O1 O 0 0.7581(3) 0.25 Uani 0.0112(7) 4 1 d . . .
  O2 O 0 0.04854(18) 0.1167(2) Uani 0.0114(5) 8 1 d . . .
  O3 O 0 0.31250(19) 0.0721(2) Uani 0.0117(5) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0075(5) 0.0100(5) 0.0076(5) 0 0 0
 Ti1 Ti 0.0075(5) 0.0100(5) 0.0076(5) 0 0 0
 Al2 Al 0.0070(4) 0.0110(4) 0.0102(4) 0 0 0.0003(2)
 Ti2 Ti 0.0070(4) 0.0110(4) 0.0102(4) 0 0 0.0003(2)
 Mg2 Mg 0.0070(4) 0.0110(4) 0.0102(4) 0 0 0.0003(2)
 O1 O 0.0090(10) 0.0113(11) 0.0133(13) 0 0 0
 O2 O 0.0161(9) 0.0094(8) 0.0088(8) 0 0 -0.0007(7)
 O3 O 0.0073(8) 0.0122(9) 0.0156(9) 0 0 0.0023(6)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9287(10) ?
  Al1 O1 . 9_545 1.9287(10) ?
  Al1 O2 . . 1.8343(19) ?
  Al1 O2 . 3_555 1.8343(19) ?
  Al1 O3 . . 2.106(2) ?
  Al1 O3 . 3_555 2.106(2) ?
  Ti1 O1 . 9_445 1.9287(10) ?
  Ti1 O1 . 9_545 1.9287(10) ?
  Ti1 O2 . . 1.8343(19) ?
  Ti1 O2 . 3_555 1.8343(19) ?
  Ti1 O3 . . 2.106(2) ?
  Ti1 O3 . 3_555 2.106(2) ?
  Al2 O1 . 2_565 2.0877(14) ?
  Al2 O2 . 2_555 1.8218(18) ?
  Al2 O2 . 3_555 1.920(2) ?
  Al2 O3 . 10_455 1.8714(6) ?
  Al2 O3 . 10_555 1.8714(6) ?
  Al2 O3 . 3_555 2.127(2) ?
  Ti2 O1 . 2_565 2.0877(14) ?
  Ti2 O2 . 2_555 1.8218(18) ?
  Ti2 O2 . 3_555 1.920(2) ?
  Ti2 O3 . 10_455 1.8714(6) ?
  Ti2 O3 . 10_555 1.8714(6) ?
  Ti2 O3 . 3_555 2.127(2) ?
  Mg2 O1 . 2_565 2.0877(14) ?
  Mg2 O2 . 2_555 1.8218(18) ?
  Mg2 O2 . 3_555 1.920(2) ?
  Mg2 O3 . 10_455 1.8714(6) ?
  Mg2 O3 . 10_555 1.8714(6) ?
  Mg2 O3 . 3_555 2.127(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.19(11) ?
  O1 Al1 O2 9_445 . . 104.65(5) ?
  O1 Al1 O2 9_445 . 3_555 104.65(5) ?
  O1 Al1 O3 9_445 . . 78.23(4) ?
  O1 Al1 O3 9_445 . 3_555 78.23(4) ?
  O1 Al1 O2 9_545 . . 104.65(5) ?
  O1 Al1 O2 9_545 . 3_555 104.65(5) ?
  O1 Al1 O3 9_545 . . 78.23(4) ?
  O1 Al1 O3 9_545 . 3_555 78.23(4) ?
  O2 Al1 O2 . . 3_555 89.75(9) ?
  O2 Al1 O3 . . . 80.00(8) ?
  O2 Al1 O3 . . 3_555 169.75(8) ?
  O2 Al1 O3 3_555 . . 169.75(8) ?
  O2 Al1 O3 3_555 . 3_555 80.00(8) ?
  O3 Al1 O3 . . 3_555 110.25(8) ?
  O1 Ti1 O1 9_445 . 9_545 138.19(11) ?
  O1 Ti1 O2 9_445 . . 104.65(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.65(5) ?
  O1 Ti1 O3 9_445 . . 78.23(4) ?
  O1 Ti1 O3 9_445 . 3_555 78.23(4) ?
  O1 Ti1 O2 9_545 . . 104.65(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.65(5) ?
  O1 Ti1 O3 9_545 . . 78.23(4) ?
  O1 Ti1 O3 9_545 . 3_555 78.23(4) ?
  O2 Ti1 O2 . . 3_555 89.75(9) ?
  O2 Ti1 O3 . . . 80.00(8) ?
  O2 Ti1 O3 . . 3_555 169.75(8) ?
  O2 Ti1 O3 3_555 . . 169.75(8) ?
  O2 Ti1 O3 3_555 . 3_555 80.00(8) ?
  O3 Ti1 O3 . . 3_555 110.25(8) ?
  O1 Al2 O2 2_565 . 2_555 102.05(9) ?
  O1 Al2 O2 2_565 . 3_555 176.32(8) ?
  O1 Al2 O3 2_565 . 10_455 79.95(6) ?
  O1 Al2 O3 2_565 . 10_555 79.95(6) ?
  O1 Al2 O3 2_565 . 3_555 98.72(8) ?
  O2 Al2 O2 2_555 . 3_555 81.63(8) ?
  O2 Al2 O3 2_555 . 10_455 103.80(6) ?
  O2 Al2 O3 2_555 . 10_555 103.80(6) ?
  O2 Al2 O3 2_555 . 3_555 159.23(9) ?
  O2 Al2 O3 3_555 . 10_455 99.25(6) ?
  O2 Al2 O3 3_555 . 10_555 99.25(6) ?
  O2 Al2 O3 3_555 . 3_555 77.60(8) ?
  O3 Al2 O3 10_455 . 10_555 148.62(8) ?
  O3 Al2 O3 10_455 . 3_555 79.76(6) ?
  O3 Al2 O3 10_555 . 3_555 79.76(6) ?
  O1 Ti2 O2 2_565 . 2_555 102.05(9) ?
  O1 Ti2 O2 2_565 . 3_555 176.32(8) ?
  O1 Ti2 O3 2_565 . 10_455 79.95(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.95(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.72(8) ?
  O2 Ti2 O2 2_555 . 3_555 81.63(8) ?
  O2 Ti2 O3 2_555 . 10_455 103.80(6) ?
  O2 Ti2 O3 2_555 . 10_555 103.80(6) ?
  O2 Ti2 O3 2_555 . 3_555 159.23(9) ?
  O2 Ti2 O3 3_555 . 10_455 99.25(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.25(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.60(8) ?
  O3 Ti2 O3 10_455 . 10_555 148.62(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.76(6) ?
  O3 Ti2 O3 10_555 . 3_555 79.76(6) ?
  O1 Mg2 O2 2_565 . 2_555 102.05(9) ?
  O1 Mg2 O2 2_565 . 3_555 176.32(8) ?
  O1 Mg2 O3 2_565 . 10_455 79.95(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.95(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.72(8) ?
  O2 Mg2 O2 2_555 . 3_555 81.63(8) ?
  O2 Mg2 O3 2_555 . 10_455 103.80(6) ?
  O2 Mg2 O3 2_555 . 10_555 103.80(6) ?
  O2 Mg2 O3 2_555 . 3_555 159.23(9) ?
  O2 Mg2 O3 3_555 . 10_455 99.25(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.25(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.60(8) ?
  O3 Mg2 O3 10_455 . 10_555 148.62(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.76(6) ?
  O3 Mg2 O3 10_555 . 3_555 79.76(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================




#=======================================================================
data_ATMh_19_dRT_296K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6090(3)
_cell_length_b                           9.4759(8)
_cell_length_c                           9.7062(9)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             331.94(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            296
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.686
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.235
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              296
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3574
_diffrn_reflns_theta_min                 4.2
_diffrn_reflns_theta_max                 45.33
_diffrn_reflns_theta_full                45.33
_diffrn_measured_fraction_theta_max      0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_av_R_equivalents          0.0182
_diffrn_reflns_av_unetI/netI             0.0166
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               18
_diffrn_reflns_limit_l_min               -19
_diffrn_reflns_limit_l_max               16
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     787
_reflns_number_gt                        699
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0196
_refine_ls_wR_factor_gt                  0.0306
_refine_ls_R_factor_all                  0.0228
_refine_ls_wR_factor_ref                 0.0314
_refine_ls_goodness_of_fit_ref           1.82
_refine_ls_goodness_of_fit_gt            1.89
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 787
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0077
_refine_ls_shift/su_mean                 0.0018
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               780(90)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18569(3) 0.25 Uani 0.00704(8) 4 0.620(4) d . . .
  Ti1 Ti 0 0.18569(3) 0.25 Uani 0.00704(8) 4 0.380(4) d . . .
  Al2 Al 0 0.13500(2) 0.56181(3) Uani 0.00813(6) 8 0.5599(19) d . . .
  Ti2 Ti 0 0.13500(2) 0.56181(3) Uani 0.00813(6) 8 0.3751(19) d . . .
  Mg2 Mg 0 0.13500(2) 0.56181(3) Uani 0.00813(6) 8 0.065 d . . .
  O1 O 0 0.75790(11) 0.25 Uani 0.0096(2) 4 1 d . . .
  O2 O 0 0.04840(7) 0.11646(8) Uani 0.00937(15) 8 1 d . . .
  O3 O 0 0.31222(8) 0.07191(9) Uani 0.00998(15) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.00660(13) 0.00816(13) 0.00637(15) 0 0 0
 Ti1 Ti 0.00660(13) 0.00816(13) 0.00637(15) 0 0 0
 Al2 Al 0.00674(10) 0.00885(10) 0.00879(12) 0 0 0.00030(6)
 Ti2 Ti 0.00674(10) 0.00885(10) 0.00879(12) 0 0 0.00030(6)
 Mg2 Mg 0.00674(10) 0.00885(10) 0.00879(12) 0 0 0.00030(6)
 O1 O 0.0087(3) 0.0108(3) 0.0093(4) 0 0 0
 O2 O 0.0131(3) 0.0078(2) 0.0072(3) 0 0 -0.00117(19)
 O3 O 0.0073(2) 0.0095(2) 0.0131(3) 0 0 0.0015(2)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9300(5) ?
  Al1 O1 . 9_545 1.9300(5) ?
  Al1 O2 . . 1.8366(8) ?
  Al1 O2 . 3_555 1.8366(8) ?
  Al1 O3 . . 2.1037(9) ?
  Al1 O3 . 3_555 2.1037(9) ?
  Ti1 O1 . 9_445 1.9300(5) ?
  Ti1 O1 . 9_545 1.9300(5) ?
  Ti1 O2 . . 1.8366(8) ?
  Ti1 O2 . 3_555 1.8366(8) ?
  Ti1 O3 . . 2.1037(9) ?
  Ti1 O3 . 3_555 2.1037(9) ?
  Al2 O1 . 2_565 2.0894(7) ?
  Al2 O2 . 2_555 1.8168(8) ?
  Al2 O2 . 3_555 1.9151(9) ?
  Al2 O3 . 10_455 1.8751(4) ?
  Al2 O3 . 10_555 1.8751(4) ?
  Al2 O3 . 3_555 2.1226(9) ?
  Ti2 O1 . 2_565 2.0894(7) ?
  Ti2 O2 . 2_555 1.8168(8) ?
  Ti2 O2 . 3_555 1.9151(9) ?
  Ti2 O3 . 10_455 1.8751(4) ?
  Ti2 O3 . 10_555 1.8751(4) ?
  Ti2 O3 . 3_555 2.1226(9) ?
  Mg2 O1 . 2_565 2.0894(7) ?
  Mg2 O2 . 2_555 1.8168(8) ?
  Mg2 O2 . 3_555 1.9151(9) ?
  Mg2 O3 . 10_455 1.8751(4) ?
  Mg2 O3 . 10_555 1.8751(4) ?
  Mg2 O3 . 3_555 2.1226(9) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.45(4) ?
  O1 Al1 O2 9_445 . . 104.55(2) ?
  O1 Al1 O2 9_445 . 3_555 104.55(2) ?
  O1 Al1 O3 9_445 . . 78.335(18) ?
  O1 Al1 O3 9_445 . 3_555 78.335(18) ?
  O1 Al1 O2 9_545 . . 104.55(2) ?
  O1 Al1 O2 9_545 . 3_555 104.55(2) ?
  O1 Al1 O3 9_545 . . 78.335(18) ?
  O1 Al1 O3 9_545 . 3_555 78.335(18) ?
  O2 Al1 O2 . . 3_555 89.78(4) ?
  O2 Al1 O3 . . . 79.86(3) ?
  O2 Al1 O3 . . 3_555 169.64(3) ?
  O2 Al1 O3 3_555 . . 169.64(3) ?
  O2 Al1 O3 3_555 . 3_555 79.86(3) ?
  O3 Al1 O3 . . 3_555 110.50(3) ?
  O1 Ti1 O1 9_445 . 9_545 138.45(4) ?
  O1 Ti1 O2 9_445 . . 104.55(2) ?
  O1 Ti1 O2 9_445 . 3_555 104.55(2) ?
  O1 Ti1 O3 9_445 . . 78.335(18) ?
  O1 Ti1 O3 9_445 . 3_555 78.335(18) ?
  O1 Ti1 O2 9_545 . . 104.55(2) ?
  O1 Ti1 O2 9_545 . 3_555 104.55(2) ?
  O1 Ti1 O3 9_545 . . 78.335(18) ?
  O1 Ti1 O3 9_545 . 3_555 78.335(18) ?
  O2 Ti1 O2 . . 3_555 89.78(4) ?
  O2 Ti1 O3 . . . 79.86(3) ?
  O2 Ti1 O3 . . 3_555 169.64(3) ?
  O2 Ti1 O3 3_555 . . 169.64(3) ?
  O2 Ti1 O3 3_555 . 3_555 79.86(3) ?
  O3 Ti1 O3 . . 3_555 110.50(3) ?
  O1 Al2 O2 2_565 . 2_555 102.07(4) ?
  O1 Al2 O2 2_565 . 3_555 176.33(4) ?
  O1 Al2 O3 2_565 . 10_455 79.91(3) ?
  O1 Al2 O3 2_565 . 10_555 79.91(3) ?
  O1 Al2 O3 2_565 . 3_555 98.65(4) ?
  O2 Al2 O2 2_555 . 3_555 81.60(3) ?
  O2 Al2 O3 2_555 . 10_455 103.87(2) ?
  O2 Al2 O3 2_555 . 10_555 103.87(2) ?
  O2 Al2 O3 2_555 . 3_555 159.27(4) ?
  O2 Al2 O3 3_555 . 10_455 99.30(3) ?
  O2 Al2 O3 3_555 . 10_555 99.30(3) ?
  O2 Al2 O3 3_555 . 3_555 77.68(3) ?
  O3 Al2 O3 10_455 . 10_555 148.47(3) ?
  O3 Al2 O3 10_455 . 3_555 79.69(2) ?
  O3 Al2 O3 10_555 . 3_555 79.69(2) ?
  O1 Ti2 O2 2_565 . 2_555 102.07(4) ?
  O1 Ti2 O2 2_565 . 3_555 176.33(4) ?
  O1 Ti2 O3 2_565 . 10_455 79.91(3) ?
  O1 Ti2 O3 2_565 . 10_555 79.91(3) ?
  O1 Ti2 O3 2_565 . 3_555 98.65(4) ?
  O2 Ti2 O2 2_555 . 3_555 81.60(3) ?
  O2 Ti2 O3 2_555 . 10_455 103.87(2) ?
  O2 Ti2 O3 2_555 . 10_555 103.87(2) ?
  O2 Ti2 O3 2_555 . 3_555 159.27(4) ?
  O2 Ti2 O3 3_555 . 10_455 99.30(3) ?
  O2 Ti2 O3 3_555 . 10_555 99.30(3) ?
  O2 Ti2 O3 3_555 . 3_555 77.68(3) ?
  O3 Ti2 O3 10_455 . 10_555 148.47(3) ?
  O3 Ti2 O3 10_455 . 3_555 79.69(2) ?
  O3 Ti2 O3 10_555 . 3_555 79.69(2) ?
  O1 Mg2 O2 2_565 . 2_555 102.07(4) ?
  O1 Mg2 O2 2_565 . 3_555 176.33(4) ?
  O1 Mg2 O3 2_565 . 10_455 79.91(3) ?
  O1 Mg2 O3 2_565 . 10_555 79.91(3) ?
  O1 Mg2 O3 2_565 . 3_555 98.65(4) ?
  O2 Mg2 O2 2_555 . 3_555 81.60(3) ?
  O2 Mg2 O3 2_555 . 10_455 103.87(2) ?
  O2 Mg2 O3 2_555 . 10_555 103.87(2) ?
  O2 Mg2 O3 2_555 . 3_555 159.27(4) ?
  O2 Mg2 O3 3_555 . 10_455 99.30(3) ?
  O2 Mg2 O3 3_555 . 10_555 99.30(3) ?
  O2 Mg2 O3 3_555 . 3_555 77.68(3) ?
  O3 Mg2 O3 10_455 . 10_555 148.47(3) ?
  O3 Mg2 O3 10_455 . 3_555 79.69(2) ?
  O3 Mg2 O3 10_555 . 3_555 79.69(2) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


#=======================================================================
data_ATMh_19_2RT_296K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6094
_cell_length_b                           9.48370(10)
_cell_length_c                           9.6980(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             331.967(8)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            296
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6857
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.234
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              296
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71075
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3960
_diffrn_reflns_theta_min                 4.2
_diffrn_reflns_theta_max                 45.29
_diffrn_reflns_theta_full                45.29
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.019
_diffrn_reflns_av_unetI/netI             0.013
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               17
_diffrn_reflns_limit_l_min               -18
_diffrn_reflns_limit_l_max               19
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     795
_reflns_number_gt                        713
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0200
_refine_ls_wR_factor_gt                  0.0283
_refine_ls_R_factor_all                  0.0230
_refine_ls_wR_factor_ref                 0.0288
_refine_ls_goodness_of_fit_ref           1.77
_refine_ls_goodness_of_fit_gt            1.83
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 795
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0049
_refine_ls_shift/su_mean                 0.0008
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               640(100)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18577(3) 0.25 Uani 0.00701(7) 4 0.622(4) d . . .
  Ti1 Ti 0 0.18577(3) 0.25 Uani 0.00701(7) 4 0.378(4) d . . .
  Al2 Al 0 0.13500(2) 0.56178(2) Uani 0.00812(6) 8 0.5588(18) d . . .
  Ti2 Ti 0 0.13500(2) 0.56178(2) Uani 0.00812(6) 8 0.3762(18) d . . .
  Mg2 Mg 0 0.13500(2) 0.56178(2) Uani 0.00812(6) 8 0.065 d . . .
  O1 O 0 0.75800(11) 0.25 Uani 0.00970(18) 4 1 d . . .
  O2 O 0 0.04827(7) 0.11640(7) Uani 0.00939(13) 8 1 d . . .
  O3 O 0 0.31228(7) 0.07194(8) Uani 0.00995(14) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.00639(13) 0.00812(13) 0.00652(13) 0 0 0
 Ti1 Ti 0.00639(13) 0.00812(13) 0.00652(13) 0 0 0
 Al2 Al 0.00659(10) 0.00872(9) 0.00907(10) 0 0 0.00028(5)
 Ti2 Ti 0.00659(10) 0.00872(9) 0.00907(10) 0 0 0.00028(5)
 Mg2 Mg 0.00659(10) 0.00872(9) 0.00907(10) 0 0 0.00028(5)
 O1 O 0.0087(3) 0.0113(3) 0.0091(3) 0 0 0
 O2 O 0.0130(3) 0.0079(2) 0.0073(2) 0 0 -0.00119(16)
 O3 O 0.0071(2) 0.0095(2) 0.0133(3) 0 0 0.00142(17)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9303(4) ?
  Al1 O1 . 9_545 1.9303(4) ?
  Al1 O2 . . 1.8383(7) ?
  Al1 O2 . 3_555 1.8383(7) ?
  Al1 O3 . . 2.1027(7) ?
  Al1 O3 . 3_555 2.1027(7) ?
  Ti1 O1 . 9_445 1.9303(4) ?
  Ti1 O1 . 9_545 1.9303(4) ?
  Ti1 O2 . . 1.8383(7) ?
  Ti1 O2 . 3_555 1.8383(7) ?
  Ti1 O3 . . 2.1027(7) ?
  Ti1 O3 . 3_555 2.1027(7) ?
  Al2 O1 . 2_565 2.0885(5) ?
  Al2 O2 . 2_555 1.8169(7) ?
  Al2 O2 . 3_555 1.9137(7) ?
  Al2 O3 . 10_455 1.87528(19) ?
  Al2 O3 . 10_555 1.87528(19) ?
  Al2 O3 . 3_555 2.1233(7) ?
  Ti2 O1 . 2_565 2.0885(5) ?
  Ti2 O2 . 2_555 1.8169(7) ?
  Ti2 O2 . 3_555 1.9137(7) ?
  Ti2 O3 . 10_455 1.87528(19) ?
  Ti2 O3 . 10_555 1.87528(19) ?
  Ti2 O3 . 3_555 2.1233(7) ?
  Mg2 O1 . 2_565 2.0885(5) ?
  Mg2 O2 . 2_555 1.8169(7) ?
  Mg2 O2 . 3_555 1.9137(7) ?
  Mg2 O3 . 10_455 1.87528(19) ?
  Mg2 O3 . 10_555 1.87528(19) ?
  Mg2 O3 . 3_555 2.1233(7) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.43(4) ?
  O1 Al1 O2 9_445 . . 104.58(2) ?
  O1 Al1 O2 9_445 . 3_555 104.58(2) ?
  O1 Al1 O3 9_445 . . 78.318(17) ?
  O1 Al1 O3 9_445 . 3_555 78.318(17) ?
  O1 Al1 O2 9_545 . . 104.58(2) ?
  O1 Al1 O2 9_545 . 3_555 104.58(2) ?
  O1 Al1 O3 9_545 . . 78.318(17) ?
  O1 Al1 O3 9_545 . 3_555 78.318(17) ?
  O2 Al1 O2 . . 3_555 89.63(3) ?
  O2 Al1 O3 . . . 79.98(3) ?
  O2 Al1 O3 . . 3_555 169.61(3) ?
  O2 Al1 O3 3_555 . . 169.61(3) ?
  O2 Al1 O3 3_555 . 3_555 79.98(3) ?
  O3 Al1 O3 . . 3_555 110.42(3) ?
  O1 Ti1 O1 9_445 . 9_545 138.43(4) ?
  O1 Ti1 O2 9_445 . . 104.58(2) ?
  O1 Ti1 O2 9_445 . 3_555 104.58(2) ?
  O1 Ti1 O3 9_445 . . 78.318(17) ?
  O1 Ti1 O3 9_445 . 3_555 78.318(17) ?
  O1 Ti1 O2 9_545 . . 104.58(2) ?
  O1 Ti1 O2 9_545 . 3_555 104.58(2) ?
  O1 Ti1 O3 9_545 . . 78.318(17) ?
  O1 Ti1 O3 9_545 . 3_555 78.318(17) ?
  O2 Ti1 O2 . . 3_555 89.63(3) ?
  O2 Ti1 O3 . . . 79.98(3) ?
  O2 Ti1 O3 . . 3_555 169.61(3) ?
  O2 Ti1 O3 3_555 . . 169.61(3) ?
  O2 Ti1 O3 3_555 . 3_555 79.98(3) ?
  O3 Ti1 O3 . . 3_555 110.42(3) ?
  O1 Al2 O2 2_565 . 2_555 102.12(3) ?
  O1 Al2 O2 2_565 . 3_555 176.38(3) ?
  O1 Al2 O3 2_565 . 10_455 79.89(2) ?
  O1 Al2 O3 2_565 . 10_555 79.89(2) ?
  O1 Al2 O3 2_565 . 3_555 98.57(3) ?
  O2 Al2 O2 2_555 . 3_555 81.50(3) ?
  O2 Al2 O3 2_555 . 10_455 103.87(2) ?
  O2 Al2 O3 2_555 . 10_555 103.87(2) ?
  O2 Al2 O3 2_555 . 3_555 159.31(3) ?
  O2 Al2 O3 3_555 . 10_455 99.33(2) ?
  O2 Al2 O3 3_555 . 10_555 99.33(2) ?
  O2 Al2 O3 3_555 . 3_555 77.81(3) ?
  O3 Al2 O3 10_455 . 10_555 148.46(3) ?
  O3 Al2 O3 10_455 . 3_555 79.69(2) ?
  O3 Al2 O3 10_555 . 3_555 79.69(2) ?
  O1 Ti2 O2 2_565 . 2_555 102.12(3) ?
  O1 Ti2 O2 2_565 . 3_555 176.38(3) ?
  O1 Ti2 O3 2_565 . 10_455 79.89(2) ?
  O1 Ti2 O3 2_565 . 10_555 79.89(2) ?
  O1 Ti2 O3 2_565 . 3_555 98.57(3) ?
  O2 Ti2 O2 2_555 . 3_555 81.50(3) ?
  O2 Ti2 O3 2_555 . 10_455 103.87(2) ?
  O2 Ti2 O3 2_555 . 10_555 103.87(2) ?
  O2 Ti2 O3 2_555 . 3_555 159.31(3) ?
  O2 Ti2 O3 3_555 . 10_455 99.33(2) ?
  O2 Ti2 O3 3_555 . 10_555 99.33(2) ?
  O2 Ti2 O3 3_555 . 3_555 77.81(3) ?
  O3 Ti2 O3 10_455 . 10_555 148.46(3) ?
  O3 Ti2 O3 10_455 . 3_555 79.69(2) ?
  O3 Ti2 O3 10_555 . 3_555 79.69(2) ?
  O1 Mg2 O2 2_565 . 2_555 102.12(3) ?
  O1 Mg2 O2 2_565 . 3_555 176.38(3) ?
  O1 Mg2 O3 2_565 . 10_455 79.89(2) ?
  O1 Mg2 O3 2_565 . 10_555 79.89(2) ?
  O1 Mg2 O3 2_565 . 3_555 98.57(3) ?
  O2 Mg2 O2 2_555 . 3_555 81.50(3) ?
  O2 Mg2 O3 2_555 . 10_455 103.87(2) ?
  O2 Mg2 O3 2_555 . 10_555 103.87(2) ?
  O2 Mg2 O3 2_555 . 3_555 159.31(3) ?
  O2 Mg2 O3 3_555 . 10_455 99.33(2) ?
  O2 Mg2 O3 3_555 . 10_555 99.33(2) ?
  O2 Mg2 O3 3_555 . 3_555 77.81(3) ?
  O3 Mg2 O3 10_455 . 10_555 148.46(3) ?
  O3 Mg2 O3 10_455 . 3_555 79.69(2) ?
  O3 Mg2 O3 10_555 . 3_555 79.69(2) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================





#=======================================================================
data_ATMh_19_2i350_631K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6054
_cell_length_b                           9.51460(10)
_cell_length_c                           9.75490(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             334.632(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            631
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6564
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.209
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              631
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    4005
_diffrn_reflns_theta_min                 4.18
_diffrn_reflns_theta_max                 45.28
_diffrn_reflns_theta_full                45.28
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0203
_diffrn_reflns_av_unetI/netI             0.0134
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               17
_diffrn_reflns_limit_l_min               -18
_diffrn_reflns_limit_l_max               19
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     802
_reflns_number_gt                        686
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0222
_refine_ls_wR_factor_gt                  0.0317
_refine_ls_R_factor_all                  0.0265
_refine_ls_wR_factor_ref                 0.0325
_refine_ls_goodness_of_fit_ref           1.86
_refine_ls_goodness_of_fit_gt            1.97
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 802
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0063
_refine_ls_shift/su_mean                 0.0014
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               600(110)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18438(4) 0.25 Uani 0.01128(9) 4 0.618(4) d . . .
  Ti1 Ti 0 0.18438(4) 0.25 Uani 0.01128(9) 4 0.382(4) d . . .
  Al2 Al 0 0.13481(3) 0.56186(3) Uani 0.01241(7) 8 0.5608(19) d . . .
  Ti2 Ti 0 0.13481(3) 0.56186(3) Uani 0.01241(7) 8 0.3742(19) d . . .
  Mg2 Mg 0 0.13481(3) 0.56186(3) Uani 0.01241(7) 8 0.065 d . . .
  O1 O 0 0.75716(13) 0.25 Uani 0.0152(2) 4 1 d . . .
  O2 O 0 0.04813(8) 0.11645(8) Uani 0.01555(18) 8 1 d . . .
  O3 O 0 0.31214(9) 0.07199(10) Uani 0.01561(18) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.01042(16) 0.01274(15) 0.01069(15) 0 0 0
 Ti1 Ti 0.01042(16) 0.01274(15) 0.01069(15) 0 0 0
 Al2 Al 0.00999(11) 0.01285(11) 0.01439(12) 0 0 0.00025(7)
 Ti2 Ti 0.00999(11) 0.01285(11) 0.01439(12) 0 0 0.00025(7)
 Mg2 Mg 0.00999(11) 0.01285(11) 0.01439(12) 0 0 0.00025(7)
 O1 O 0.0126(4) 0.0178(4) 0.0153(4) 0 0 0
 O2 O 0.0230(4) 0.0118(3) 0.0118(3) 0 0 -0.0016(2)
 O3 O 0.0108(3) 0.0150(3) 0.0211(3) 0 0 0.0024(2)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9311(5) ?
  Al1 O1 . 9_545 1.9311(5) ?
  Al1 O2 . . 1.8379(8) ?
  Al1 O2 . 3_555 1.8379(8) ?
  Al1 O3 . . 2.1196(9) ?
  Al1 O3 . 3_555 2.1196(9) ?
  Ti1 O1 . 9_445 1.9311(5) ?
  Ti1 O1 . 9_545 1.9311(5) ?
  Ti1 O2 . . 1.8379(8) ?
  Ti1 O2 . 3_555 1.8379(8) ?
  Ti1 O3 . . 2.1196(9) ?
  Ti1 O3 . 3_555 2.1196(9) ?
  Al2 O1 . 2_565 2.1035(7) ?
  Al2 O2 . 2_555 1.8202(8) ?
  Al2 O2 . 3_555 1.9250(9) ?
  Al2 O3 . 10_455 1.8746(2) ?
  Al2 O3 . 10_555 1.8746(2) ?
  Al2 O3 . 3_555 2.1335(9) ?
  Ti2 O1 . 2_565 2.1035(7) ?
  Ti2 O2 . 2_555 1.8202(8) ?
  Ti2 O2 . 3_555 1.9250(9) ?
  Ti2 O3 . 10_455 1.8746(2) ?
  Ti2 O3 . 10_555 1.8746(2) ?
  Ti2 O3 . 3_555 2.1335(9) ?
  Mg2 O1 . 2_565 2.1035(7) ?
  Mg2 O2 . 2_555 1.8202(8) ?
  Mg2 O2 . 3_555 1.9250(9) ?
  Mg2 O3 . 10_455 1.8746(2) ?
  Mg2 O3 . 10_555 1.8746(2) ?
  Mg2 O3 . 3_555 2.1335(9) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.97(5) ?
  O1 Al1 O2 9_445 . . 104.65(3) ?
  O1 Al1 O2 9_445 . 3_555 104.65(3) ?
  O1 Al1 O3 9_445 . . 78.13(2) ?
  O1 Al1 O3 9_445 . 3_555 78.13(2) ?
  O1 Al1 O2 9_545 . . 104.65(3) ?
  O1 Al1 O2 9_545 . 3_555 104.65(3) ?
  O1 Al1 O3 9_545 . . 78.13(2) ?
  O1 Al1 O3 9_545 . 3_555 78.13(2) ?
  O2 Al1 O2 . . 3_555 90.28(4) ?
  O2 Al1 O3 . . . 79.85(3) ?
  O2 Al1 O3 . . 3_555 170.13(4) ?
  O2 Al1 O3 3_555 . . 170.13(4) ?
  O2 Al1 O3 3_555 . 3_555 79.85(3) ?
  O3 Al1 O3 . . 3_555 110.01(4) ?
  O1 Ti1 O1 9_445 . 9_545 137.97(5) ?
  O1 Ti1 O2 9_445 . . 104.65(3) ?
  O1 Ti1 O2 9_445 . 3_555 104.65(3) ?
  O1 Ti1 O3 9_445 . . 78.13(2) ?
  O1 Ti1 O3 9_445 . 3_555 78.13(2) ?
  O1 Ti1 O2 9_545 . . 104.65(3) ?
  O1 Ti1 O2 9_545 . 3_555 104.65(3) ?
  O1 Ti1 O3 9_545 . . 78.13(2) ?
  O1 Ti1 O3 9_545 . 3_555 78.13(2) ?
  O2 Ti1 O2 . . 3_555 90.28(4) ?
  O2 Ti1 O3 . . . 79.85(3) ?
  O2 Ti1 O3 . . 3_555 170.13(4) ?
  O2 Ti1 O3 3_555 . . 170.13(4) ?
  O2 Ti1 O3 3_555 . 3_555 79.85(3) ?
  O3 Ti1 O3 . . 3_555 110.01(4) ?
  O1 Al2 O2 2_565 . 2_555 102.24(4) ?
  O1 Al2 O2 2_565 . 3_555 176.12(4) ?
  O1 Al2 O3 2_565 . 10_455 79.77(3) ?
  O1 Al2 O3 2_565 . 10_555 79.77(3) ?
  O1 Al2 O3 2_565 . 3_555 98.48(4) ?
  O2 Al2 O2 2_555 . 3_555 81.64(4) ?
  O2 Al2 O3 2_555 . 10_455 104.01(3) ?
  O2 Al2 O3 2_555 . 10_555 104.01(3) ?
  O2 Al2 O3 2_555 . 3_555 159.28(4) ?
  O2 Al2 O3 3_555 . 10_455 99.38(3) ?
  O2 Al2 O3 3_555 . 10_555 99.38(3) ?
  O2 Al2 O3 3_555 . 3_555 77.63(4) ?
  O3 Al2 O3 10_455 . 10_555 148.15(4) ?
  O3 Al2 O3 10_455 . 3_555 79.59(3) ?
  O3 Al2 O3 10_555 . 3_555 79.59(3) ?
  O1 Ti2 O2 2_565 . 2_555 102.24(4) ?
  O1 Ti2 O2 2_565 . 3_555 176.12(4) ?
  O1 Ti2 O3 2_565 . 10_455 79.77(3) ?
  O1 Ti2 O3 2_565 . 10_555 79.77(3) ?
  O1 Ti2 O3 2_565 . 3_555 98.48(4) ?
  O2 Ti2 O2 2_555 . 3_555 81.64(4) ?
  O2 Ti2 O3 2_555 . 10_455 104.01(3) ?
  O2 Ti2 O3 2_555 . 10_555 104.01(3) ?
  O2 Ti2 O3 2_555 . 3_555 159.28(4) ?
  O2 Ti2 O3 3_555 . 10_455 99.38(3) ?
  O2 Ti2 O3 3_555 . 10_555 99.38(3) ?
  O2 Ti2 O3 3_555 . 3_555 77.63(4) ?
  O3 Ti2 O3 10_455 . 10_555 148.15(4) ?
  O3 Ti2 O3 10_455 . 3_555 79.59(3) ?
  O3 Ti2 O3 10_555 . 3_555 79.59(3) ?
  O1 Mg2 O2 2_565 . 2_555 102.24(4) ?
  O1 Mg2 O2 2_565 . 3_555 176.12(4) ?
  O1 Mg2 O3 2_565 . 10_455 79.77(3) ?
  O1 Mg2 O3 2_565 . 10_555 79.77(3) ?
  O1 Mg2 O3 2_565 . 3_555 98.48(4) ?
  O2 Mg2 O2 2_555 . 3_555 81.64(4) ?
  O2 Mg2 O3 2_555 . 10_455 104.01(3) ?
  O2 Mg2 O3 2_555 . 10_555 104.01(3) ?
  O2 Mg2 O3 2_555 . 3_555 159.28(4) ?
  O2 Mg2 O3 3_555 . 10_455 99.38(3) ?
  O2 Mg2 O3 3_555 . 10_555 99.38(3) ?
  O2 Mg2 O3 3_555 . 3_555 77.63(4) ?
  O3 Mg2 O3 10_455 . 10_555 148.15(4) ?
  O3 Mg2 O3 10_455 . 3_555 79.59(3) ?
  O3 Mg2 O3 10_555 . 3_555 79.59(3) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================





#=======================================================================
data_ATMh_19_2i700_995K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6029
_cell_length_b                           9.55220(10)
_cell_length_c                           9.82630(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             338.178(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            995
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.618
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.175
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              995
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    4051
_diffrn_reflns_theta_min                 4.15
_diffrn_reflns_theta_max                 45.28
_diffrn_reflns_theta_full                45.28
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0224
_diffrn_reflns_av_unetI/netI             0.0133
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               17
_diffrn_reflns_limit_l_min               -18
_diffrn_reflns_limit_l_max               19
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     807
_reflns_number_gt                        643
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0266
_refine_ls_wR_factor_gt                  0.0349
_refine_ls_R_factor_all                  0.0334
_refine_ls_wR_factor_ref                 0.0360
_refine_ls_goodness_of_fit_ref           1.91
_refine_ls_goodness_of_fit_gt            2.09
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 807
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0058
_refine_ls_shift/su_mean                 0.0012
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               730(120)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18264(5) 0.25 Uani 0.01655(10) 4 0.617(4) d . . .
  Ti1 Ti 0 0.18264(5) 0.25 Uani 0.01655(10) 4 0.383(4) d . . .
  Al2 Al 0 0.13468(3) 0.56195(3) Uani 0.01795(8) 8 0.5615(19) d . . .
  Ti2 Ti 0 0.13468(3) 0.56195(3) Uani 0.01795(8) 8 0.3735(19) d . . .
  Mg2 Mg 0 0.13468(3) 0.56195(3) Uani 0.01795(8) 8 0.065 d . . .
  O1 O 0 0.75628(17) 0.25 Uani 0.0225(3) 4 1 d . . .
  O2 O 0 0.04787(10) 0.11622(10) Uani 0.0231(2) 8 1 d . . .
  O3 O 0 0.31217(11) 0.07220(12) Uani 0.0231(2) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.01586(19) 0.01796(19) 0.01584(18) 0 0 0
 Ti1 Ti 0.01586(19) 0.01796(19) 0.01584(18) 0 0 0
 Al2 Al 0.01454(13) 0.01772(14) 0.02159(15) 0 0 0.00027(9)
 Ti2 Ti 0.01454(13) 0.01772(14) 0.02159(15) 0 0 0.00027(9)
 Mg2 Mg 0.01454(13) 0.01772(14) 0.02159(15) 0 0 0.00027(9)
 O1 O 0.0190(5) 0.0256(6) 0.0231(6) 0 0 0
 O2 O 0.0352(6) 0.0165(3) 0.0176(4) 0 0 -0.0023(3)
 O3 O 0.0155(4) 0.0217(4) 0.0320(5) 0 0 0.0035(4)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9339(6) ?
  Al1 O1 . 9_545 1.9339(6) ?
  Al1 O2 . . 1.8399(10) ?
  Al1 O2 . 3_555 1.8399(10) ?
  Al1 O3 . . 2.1409(12) ?
  Al1 O3 . 3_555 2.1409(12) ?
  Ti1 O1 . 9_445 1.9339(6) ?
  Ti1 O1 . 9_545 1.9339(6) ?
  Ti1 O2 . . 1.8399(10) ?
  Ti1 O2 . 3_555 1.8399(10) ?
  Ti1 O3 . . 2.1409(12) ?
  Ti1 O3 . 3_555 2.1409(12) ?
  Al2 O1 . 2_565 2.1211(8) ?
  Al2 O2 . 2_555 1.8235(10) ?
  Al2 O2 . 3_555 1.9372(10) ?
  Al2 O3 . 10_455 1.8743(3) ?
  Al2 O3 . 10_555 1.8743(3) ?
  Al2 O3 . 3_555 2.1476(11) ?
  Ti2 O1 . 2_565 2.1211(8) ?
  Ti2 O2 . 2_555 1.8235(10) ?
  Ti2 O2 . 3_555 1.9372(10) ?
  Ti2 O3 . 10_455 1.8743(3) ?
  Ti2 O3 . 10_555 1.8743(3) ?
  Ti2 O3 . 3_555 2.1476(11) ?
  Mg2 O1 . 2_565 2.1211(8) ?
  Mg2 O2 . 2_555 1.8235(10) ?
  Mg2 O2 . 3_555 1.9372(10) ?
  Mg2 O3 . 10_455 1.8743(3) ?
  Mg2 O3 . 10_555 1.8743(3) ?
  Mg2 O3 . 3_555 2.1476(11) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.34(7) ?
  O1 Al1 O2 9_445 . . 104.74(3) ?
  O1 Al1 O2 9_445 . 3_555 104.74(3) ?
  O1 Al1 O3 9_445 . . 77.86(3) ?
  O1 Al1 O3 9_445 . 3_555 77.86(3) ?
  O1 Al1 O2 9_545 . . 104.74(3) ?
  O1 Al1 O2 9_545 . 3_555 104.74(3) ?
  O1 Al1 O3 9_545 . . 77.86(3) ?
  O1 Al1 O3 9_545 . 3_555 77.86(3) ?
  O2 Al1 O2 . . 3_555 91.20(5) ?
  O2 Al1 O3 . . . 79.71(4) ?
  O2 Al1 O3 . . 3_555 170.91(5) ?
  O2 Al1 O3 3_555 . . 170.91(5) ?
  O2 Al1 O3 3_555 . 3_555 79.71(4) ?
  O3 Al1 O3 . . 3_555 109.39(5) ?
  O1 Ti1 O1 9_445 . 9_545 137.34(7) ?
  O1 Ti1 O2 9_445 . . 104.74(3) ?
  O1 Ti1 O2 9_445 . 3_555 104.74(3) ?
  O1 Ti1 O3 9_445 . . 77.86(3) ?
  O1 Ti1 O3 9_445 . 3_555 77.86(3) ?
  O1 Ti1 O2 9_545 . . 104.74(3) ?
  O1 Ti1 O2 9_545 . 3_555 104.74(3) ?
  O1 Ti1 O3 9_545 . . 77.86(3) ?
  O1 Ti1 O3 9_545 . 3_555 77.86(3) ?
  O2 Ti1 O2 . . 3_555 91.20(5) ?
  O2 Ti1 O3 . . . 79.71(4) ?
  O2 Ti1 O3 . . 3_555 170.91(5) ?
  O2 Ti1 O3 3_555 . . 170.91(5) ?
  O2 Ti1 O3 3_555 . 3_555 79.71(4) ?
  O3 Ti1 O3 . . 3_555 109.39(5) ?
  O1 Al2 O2 2_565 . 2_555 102.41(5) ?
  O1 Al2 O2 2_565 . 3_555 175.93(5) ?
  O1 Al2 O3 2_565 . 10_455 79.64(4) ?
  O1 Al2 O3 2_565 . 10_555 79.64(4) ?
  O1 Al2 O3 2_565 . 3_555 98.46(5) ?
  O2 Al2 O2 2_555 . 3_555 81.66(4) ?
  O2 Al2 O3 2_555 . 10_455 104.08(3) ?
  O2 Al2 O3 2_555 . 10_555 104.08(3) ?
  O2 Al2 O3 2_555 . 3_555 159.14(5) ?
  O2 Al2 O3 3_555 . 10_455 99.47(4) ?
  O2 Al2 O3 3_555 . 10_555 99.47(4) ?
  O2 Al2 O3 3_555 . 3_555 77.48(4) ?
  O3 Al2 O3 10_455 . 10_555 147.94(5) ?
  O3 Al2 O3 10_455 . 3_555 79.58(4) ?
  O3 Al2 O3 10_555 . 3_555 79.58(4) ?
  O1 Ti2 O2 2_565 . 2_555 102.41(5) ?
  O1 Ti2 O2 2_565 . 3_555 175.93(5) ?
  O1 Ti2 O3 2_565 . 10_455 79.64(4) ?
  O1 Ti2 O3 2_565 . 10_555 79.64(4) ?
  O1 Ti2 O3 2_565 . 3_555 98.46(5) ?
  O2 Ti2 O2 2_555 . 3_555 81.66(4) ?
  O2 Ti2 O3 2_555 . 10_455 104.08(3) ?
  O2 Ti2 O3 2_555 . 10_555 104.08(3) ?
  O2 Ti2 O3 2_555 . 3_555 159.14(5) ?
  O2 Ti2 O3 3_555 . 10_455 99.47(4) ?
  O2 Ti2 O3 3_555 . 10_555 99.47(4) ?
  O2 Ti2 O3 3_555 . 3_555 77.48(4) ?
  O3 Ti2 O3 10_455 . 10_555 147.94(5) ?
  O3 Ti2 O3 10_455 . 3_555 79.58(4) ?
  O3 Ti2 O3 10_555 . 3_555 79.58(4) ?
  O1 Mg2 O2 2_565 . 2_555 102.41(5) ?
  O1 Mg2 O2 2_565 . 3_555 175.93(5) ?
  O1 Mg2 O3 2_565 . 10_455 79.64(4) ?
  O1 Mg2 O3 2_565 . 10_555 79.64(4) ?
  O1 Mg2 O3 2_565 . 3_555 98.46(5) ?
  O2 Mg2 O2 2_555 . 3_555 81.66(4) ?
  O2 Mg2 O3 2_555 . 10_455 104.08(3) ?
  O2 Mg2 O3 2_555 . 10_555 104.08(3) ?
  O2 Mg2 O3 2_555 . 3_555 159.14(5) ?
  O2 Mg2 O3 3_555 . 10_455 99.47(4) ?
  O2 Mg2 O3 3_555 . 10_555 99.47(4) ?
  O2 Mg2 O3 3_555 . 3_555 77.48(4) ?
  O3 Mg2 O3 10_455 . 10_555 147.94(5) ?
  O3 Mg2 O3 10_455 . 3_555 79.58(4) ?
  O3 Mg2 O3 10_555 . 3_555 79.58(4) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================





#=======================================================================
data_ATMh_19_2i1000_1306K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.5998(2)
_cell_length_b                           9.5963(5)
_cell_length_c                           9.8933(5)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             341.76(3)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            1306
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.5801
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.142
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              1306
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    658
_diffrn_reflns_theta_min                 4.25
_diffrn_reflns_theta_max                 29.99
_diffrn_reflns_theta_full                29.67
_diffrn_measured_fraction_theta_max      0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0117
_diffrn_reflns_av_unetI/netI             0.0149
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     291
_reflns_number_gt                        265
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0274
_refine_ls_wR_factor_gt                  0.0449
_refine_ls_R_factor_all                  0.0298
_refine_ls_wR_factor_ref                 0.0454
_refine_ls_goodness_of_fit_ref           2.83
_refine_ls_goodness_of_fit_gt            2.95
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 291
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0055
_refine_ls_shift/su_mean                 0.0016
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               2100(300)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18090(11) 0.25 Uani 0.0231(4) 4 0.610(6) d . . .
  Ti1 Ti 0 0.18090(11) 0.25 Uani 0.0231(4) 4 0.390(6) d . . .
  Al2 Al 0 0.13483(7) 0.56222(9) Uani 0.0242(3) 8 0.565(3) d . . .
  Ti2 Ti 0 0.13483(7) 0.56222(9) Uani 0.0242(3) 8 0.370(3) d . . .
  Mg2 Mg 0 0.13483(7) 0.56222(9) Uani 0.0242(3) 8 0.065 d . . .
  O1 O 0 0.7554(3) 0.25 Uani 0.0308(10) 4 1 d . . .
  O2 O 0 0.0478(2) 0.1165(3) Uani 0.0298(8) 8 1 d . . .
  O3 O 0 0.3118(3) 0.0729(3) Uani 0.0306(8) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0213(6) 0.0255(6) 0.0226(6) 0 0 0
 Ti1 Ti 0.0213(6) 0.0255(6) 0.0226(6) 0 0 0
 Al2 Al 0.0184(5) 0.0239(5) 0.0303(6) 0 0 0.0007(3)
 Ti2 Ti 0.0184(5) 0.0239(5) 0.0303(6) 0 0 0.0007(3)
 Mg2 Mg 0.0184(5) 0.0239(5) 0.0303(6) 0 0 0.0007(3)
 O1 O 0.0223(16) 0.0326(16) 0.038(2) 0 0 0
 O2 O 0.0421(17) 0.0224(9) 0.0248(12) 0 0 -0.0021(9)
 O3 O 0.0187(13) 0.0294(12) 0.0436(15) 0 0 0.0043(9)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9368(13) ?
  Al1 O1 . 9_545 1.9368(13) ?
  Al1 O2 . . 1.838(2) ?
  Al1 O2 . 3_555 1.838(2) ?
  Al1 O3 . . 2.156(3) ?
  Al1 O3 . 3_555 2.156(3) ?
  Ti1 O1 . 9_445 1.9368(13) ?
  Ti1 O1 . 9_545 1.9368(13) ?
  Ti1 O2 . . 1.838(2) ?
  Ti1 O2 . 3_555 1.838(2) ?
  Ti1 O3 . . 2.156(3) ?
  Ti1 O3 . 3_555 2.156(3) ?
  Al2 O1 . 2_565 2.1355(18) ?
  Al2 O2 . 2_555 1.833(2) ?
  Al2 O2 . 3_555 1.955(3) ?
  Al2 O3 . 10_455 1.8743(7) ?
  Al2 O3 . 10_555 1.8743(7) ?
  Al2 O3 . 3_555 2.161(3) ?
  Ti2 O1 . 2_565 2.1355(18) ?
  Ti2 O2 . 2_555 1.833(2) ?
  Ti2 O2 . 3_555 1.955(3) ?
  Ti2 O3 . 10_455 1.8743(7) ?
  Ti2 O3 . 10_555 1.8743(7) ?
  Ti2 O3 . 3_555 2.161(3) ?
  Mg2 O1 . 2_565 2.1355(18) ?
  Mg2 O2 . 2_555 1.833(2) ?
  Mg2 O2 . 3_555 1.955(3) ?
  Mg2 O3 . 10_455 1.8743(7) ?
  Mg2 O3 . 10_555 1.8743(7) ?
  Mg2 O3 . 3_555 2.161(3) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 136.66(14) ?
  O1 Al1 O2 9_445 . . 104.87(6) ?
  O1 Al1 O2 9_445 . 3_555 104.87(6) ?
  O1 Al1 O3 9_445 . . 77.58(6) ?
  O1 Al1 O3 9_445 . 3_555 77.58(6) ?
  O1 Al1 O2 9_545 . . 104.87(6) ?
  O1 Al1 O2 9_545 . 3_555 104.87(6) ?
  O1 Al1 O3 9_545 . . 77.58(6) ?
  O1 Al1 O3 9_545 . 3_555 77.58(6) ?
  O2 Al1 O2 . . 3_555 91.91(11) ?
  O2 Al1 O3 . . . 79.68(10) ?
  O2 Al1 O3 . . 3_555 171.59(11) ?
  O2 Al1 O3 3_555 . . 171.59(11) ?
  O2 Al1 O3 3_555 . 3_555 79.68(10) ?
  O3 Al1 O3 . . 3_555 108.72(10) ?
  O1 Ti1 O1 9_445 . 9_545 136.66(14) ?
  O1 Ti1 O2 9_445 . . 104.87(6) ?
  O1 Ti1 O2 9_445 . 3_555 104.87(6) ?
  O1 Ti1 O3 9_445 . . 77.58(6) ?
  O1 Ti1 O3 9_445 . 3_555 77.58(6) ?
  O1 Ti1 O2 9_545 . . 104.87(6) ?
  O1 Ti1 O2 9_545 . 3_555 104.87(6) ?
  O1 Ti1 O3 9_545 . . 77.58(6) ?
  O1 Ti1 O3 9_545 . 3_555 77.58(6) ?
  O2 Ti1 O2 . . 3_555 91.91(11) ?
  O2 Ti1 O3 . . . 79.68(10) ?
  O2 Ti1 O3 . . 3_555 171.59(11) ?
  O2 Ti1 O3 3_555 . . 171.59(11) ?
  O2 Ti1 O3 3_555 . 3_555 79.68(10) ?
  O3 Ti1 O3 . . 3_555 108.72(10) ?
  O1 Al2 O2 2_565 . 2_555 102.52(12) ?
  O1 Al2 O2 2_565 . 3_555 175.75(11) ?
  O1 Al2 O3 2_565 . 10_455 79.42(8) ?
  O1 Al2 O3 2_565 . 10_555 79.42(8) ?
  O1 Al2 O3 2_565 . 3_555 98.65(11) ?
  O2 Al2 O2 2_555 . 3_555 81.73(11) ?
  O2 Al2 O3 2_555 . 10_455 104.16(8) ?
  O2 Al2 O3 2_555 . 10_555 104.16(8) ?
  O2 Al2 O3 2_555 . 3_555 158.83(11) ?
  O2 Al2 O3 3_555 . 10_455 99.65(8) ?
  O2 Al2 O3 3_555 . 10_555 99.65(8) ?
  O2 Al2 O3 3_555 . 3_555 77.10(10) ?
  O3 Al2 O3 10_455 . 10_555 147.61(11) ?
  O3 Al2 O3 10_455 . 3_555 79.64(8) ?
  O3 Al2 O3 10_555 . 3_555 79.64(8) ?
  O1 Ti2 O2 2_565 . 2_555 102.52(12) ?
  O1 Ti2 O2 2_565 . 3_555 175.75(11) ?
  O1 Ti2 O3 2_565 . 10_455 79.42(8) ?
  O1 Ti2 O3 2_565 . 10_555 79.42(8) ?
  O1 Ti2 O3 2_565 . 3_555 98.65(11) ?
  O2 Ti2 O2 2_555 . 3_555 81.73(11) ?
  O2 Ti2 O3 2_555 . 10_455 104.16(8) ?
  O2 Ti2 O3 2_555 . 10_555 104.16(8) ?
  O2 Ti2 O3 2_555 . 3_555 158.83(11) ?
  O2 Ti2 O3 3_555 . 10_455 99.65(8) ?
  O2 Ti2 O3 3_555 . 10_555 99.65(8) ?
  O2 Ti2 O3 3_555 . 3_555 77.10(10) ?
  O3 Ti2 O3 10_455 . 10_555 147.61(11) ?
  O3 Ti2 O3 10_455 . 3_555 79.64(8) ?
  O3 Ti2 O3 10_555 . 3_555 79.64(8) ?
  O1 Mg2 O2 2_565 . 2_555 102.52(12) ?
  O1 Mg2 O2 2_565 . 3_555 175.75(11) ?
  O1 Mg2 O3 2_565 . 10_455 79.42(8) ?
  O1 Mg2 O3 2_565 . 10_555 79.42(8) ?
  O1 Mg2 O3 2_565 . 3_555 98.65(11) ?
  O2 Mg2 O2 2_555 . 3_555 81.73(11) ?
  O2 Mg2 O3 2_555 . 10_455 104.16(8) ?
  O2 Mg2 O3 2_555 . 10_555 104.16(8) ?
  O2 Mg2 O3 2_555 . 3_555 158.83(11) ?
  O2 Mg2 O3 3_555 . 10_455 99.65(8) ?
  O2 Mg2 O3 3_555 . 10_555 99.65(8) ?
  O2 Mg2 O3 3_555 . 3_555 77.10(10) ?
  O3 Mg2 O3 10_455 . 10_555 147.61(11) ?
  O3 Mg2 O3 10_455 . 3_555 79.64(8) ?
  O3 Mg2 O3 10_555 . 3_555 79.64(8) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================





#=======================================================================
data_ATMh_19_2d700_995K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60220(10)
_cell_length_b                           9.5505(2)
_cell_length_c                           9.8241(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             337.977(14)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            995
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6202
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.177
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              995
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    657
_diffrn_reflns_theta_min                 4.27
_diffrn_reflns_theta_max                 30
_diffrn_reflns_theta_full                29.65
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0091
_diffrn_reflns_av_unetI/netI             0.0112
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     288
_reflns_number_gt                        266
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0208
_refine_ls_wR_factor_gt                  0.0334
_refine_ls_R_factor_all                  0.0224
_refine_ls_wR_factor_ref                 0.0337
_refine_ls_goodness_of_fit_ref           2.25
_refine_ls_goodness_of_fit_gt            2.33
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 288
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0098
_refine_ls_shift/su_mean                 0.0032
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               1060(160)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18275(9) 0.25 Uani 0.0166(3) 4 0.617(5) d . . .
  Ti1 Ti 0 0.18275(9) 0.25 Uani 0.0166(3) 4 0.383(5) d . . .
  Al2 Al 0 0.13485(6) 0.56214(7) Uani 0.0180(2) 8 0.561(3) d . . .
  Ti2 Ti 0 0.13485(6) 0.56214(7) Uani 0.0180(2) 8 0.374(3) d . . .
  Mg2 Mg 0 0.13485(6) 0.56214(7) Uani 0.0180(2) 8 0.065 d . . .
  O1 O 0 0.7566(3) 0.25 Uani 0.0228(7) 4 1 d . . .
  O2 O 0 0.04794(18) 0.1164(2) Uani 0.0227(6) 8 1 d . . .
  O3 O 0 0.31216(19) 0.07239(20) Uani 0.0232(6) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0149(5) 0.0185(5) 0.0164(5) 0 0 0
 Ti1 Ti 0.0149(5) 0.0185(5) 0.0164(5) 0 0 0
 Al2 Al 0.0134(4) 0.0180(4) 0.0225(4) 0 0 0.0005(2)
 Ti2 Ti 0.0134(4) 0.0180(4) 0.0225(4) 0 0 0.0005(2)
 Mg2 Mg 0.0134(4) 0.0180(4) 0.0225(4) 0 0 0.0005(2)
 O1 O 0.0176(13) 0.0249(12) 0.0260(13) 0 0 0
 O2 O 0.0331(12) 0.0168(7) 0.0181(8) 0 0 -0.0015(7)
 O3 O 0.0154(10) 0.0223(9) 0.0320(10) 0 0 0.0030(8)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9342(10) ?
  Al1 O1 . 9_545 1.9342(10) ?
  Al1 O2 . . 1.8384(19) ?
  Al1 O2 . 3_555 1.8384(19) ?
  Al1 O3 . . 2.138(2) ?
  Al1 O3 . 3_555 2.138(2) ?
  Ti1 O1 . 9_445 1.9342(10) ?
  Ti1 O1 . 9_545 1.9342(10) ?
  Ti1 O2 . . 1.8384(19) ?
  Ti1 O2 . 3_555 1.8384(19) ?
  Ti1 O3 . . 2.138(2) ?
  Ti1 O3 . 3_555 2.138(2) ?
  Al2 O1 . 2_565 2.1168(14) ?
  Al2 O2 . 2_555 1.8254(18) ?
  Al2 O2 . 3_555 1.941(2) ?
  Al2 O3 . 10_455 1.8736(5) ?
  Al2 O3 . 10_555 1.8736(5) ?
  Al2 O3 . 3_555 2.148(2) ?
  Ti2 O1 . 2_565 2.1168(14) ?
  Ti2 O2 . 2_555 1.8254(18) ?
  Ti2 O2 . 3_555 1.941(2) ?
  Ti2 O3 . 10_455 1.8736(5) ?
  Ti2 O3 . 10_555 1.8736(5) ?
  Ti2 O3 . 3_555 2.148(2) ?
  Mg2 O1 . 2_565 2.1168(14) ?
  Mg2 O2 . 2_555 1.8254(18) ?
  Mg2 O2 . 3_555 1.941(2) ?
  Mg2 O3 . 10_455 1.8736(5) ?
  Mg2 O3 . 10_555 1.8736(5) ?
  Mg2 O3 . 3_555 2.148(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.23(11) ?
  O1 Al1 O2 9_445 . . 104.80(5) ?
  O1 Al1 O2 9_445 . 3_555 104.80(5) ?
  O1 Al1 O3 9_445 . . 77.83(5) ?
  O1 Al1 O3 9_445 . 3_555 77.83(5) ?
  O1 Al1 O2 9_545 . . 104.80(5) ?
  O1 Al1 O2 9_545 . 3_555 104.80(5) ?
  O1 Al1 O3 9_545 . . 77.83(5) ?
  O1 Al1 O3 9_545 . 3_555 77.83(5) ?
  O2 Al1 O2 . . 3_555 91.08(9) ?
  O2 Al1 O3 . . . 79.77(8) ?
  O2 Al1 O3 . . 3_555 170.85(8) ?
  O2 Al1 O3 3_555 . . 170.85(8) ?
  O2 Al1 O3 3_555 . 3_555 79.77(8) ?
  O3 Al1 O3 . . 3_555 109.38(8) ?
  O1 Ti1 O1 9_445 . 9_545 137.23(11) ?
  O1 Ti1 O2 9_445 . . 104.80(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.80(5) ?
  O1 Ti1 O3 9_445 . . 77.83(5) ?
  O1 Ti1 O3 9_445 . 3_555 77.83(5) ?
  O1 Ti1 O2 9_545 . . 104.80(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.80(5) ?
  O1 Ti1 O3 9_545 . . 77.83(5) ?
  O1 Ti1 O3 9_545 . 3_555 77.83(5) ?
  O2 Ti1 O2 . . 3_555 91.08(9) ?
  O2 Ti1 O3 . . . 79.77(8) ?
  O2 Ti1 O3 . . 3_555 170.85(8) ?
  O2 Ti1 O3 3_555 . . 170.85(8) ?
  O2 Ti1 O3 3_555 . 3_555 79.77(8) ?
  O3 Ti1 O3 . . 3_555 109.38(8) ?
  O1 Al2 O2 2_565 . 2_555 102.34(9) ?
  O1 Al2 O2 2_565 . 3_555 175.99(9) ?
  O1 Al2 O3 2_565 . 10_455 79.68(6) ?
  O1 Al2 O3 2_565 . 10_555 79.68(6) ?
  O1 Al2 O3 2_565 . 3_555 98.65(8) ?
  O2 Al2 O2 2_555 . 3_555 81.67(8) ?
  O2 Al2 O3 2_555 . 10_455 104.04(6) ?
  O2 Al2 O3 2_555 . 10_555 104.04(6) ?
  O2 Al2 O3 2_555 . 3_555 159.02(9) ?
  O2 Al2 O3 3_555 . 10_455 99.45(6) ?
  O2 Al2 O3 3_555 . 10_555 99.45(6) ?
  O2 Al2 O3 3_555 . 3_555 77.35(8) ?
  O3 Al2 O3 10_455 . 10_555 148.02(8) ?
  O3 Al2 O3 10_455 . 3_555 79.64(6) ?
  O3 Al2 O3 10_555 . 3_555 79.64(6) ?
  O1 Ti2 O2 2_565 . 2_555 102.34(9) ?
  O1 Ti2 O2 2_565 . 3_555 175.99(9) ?
  O1 Ti2 O3 2_565 . 10_455 79.68(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.68(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.65(8) ?
  O2 Ti2 O2 2_555 . 3_555 81.67(8) ?
  O2 Ti2 O3 2_555 . 10_455 104.04(6) ?
  O2 Ti2 O3 2_555 . 10_555 104.04(6) ?
  O2 Ti2 O3 2_555 . 3_555 159.02(9) ?
  O2 Ti2 O3 3_555 . 10_455 99.45(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.45(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.35(8) ?
  O3 Ti2 O3 10_455 . 10_555 148.02(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.64(6) ?
  O3 Ti2 O3 10_555 . 3_555 79.64(6) ?
  O1 Mg2 O2 2_565 . 2_555 102.34(9) ?
  O1 Mg2 O2 2_565 . 3_555 175.99(9) ?
  O1 Mg2 O3 2_565 . 10_455 79.68(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.68(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.65(8) ?
  O2 Mg2 O2 2_555 . 3_555 81.67(8) ?
  O2 Mg2 O3 2_555 . 10_455 104.04(6) ?
  O2 Mg2 O3 2_555 . 10_555 104.04(6) ?
  O2 Mg2 O3 2_555 . 3_555 159.02(9) ?
  O2 Mg2 O3 3_555 . 10_455 99.45(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.45(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.35(8) ?
  O3 Mg2 O3 10_455 . 10_555 148.02(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.64(6) ?
  O3 Mg2 O3 10_555 . 3_555 79.64(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================



#=======================================================================
data_ATMh_19_2d350_631K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60390(10)
_cell_length_b                           9.5136(3)
_cell_length_c                           9.7525(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             334.375(17)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            631
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6592
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.211
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              631
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    654
_diffrn_reflns_theta_min                 4.28
_diffrn_reflns_theta_max                 29.92
_diffrn_reflns_theta_full                16.95
_diffrn_measured_fraction_theta_max      0.74
_diffrn_measured_fraction_theta_full     0.93
_diffrn_reflns_av_R_equivalents          0.0129
_diffrn_reflns_av_unetI/netI             0.0126
_diffrn_reflns_limit_h_min               -3
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               4
_diffrn_reflns_limit_l_min               -9
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     217
_reflns_number_gt                        204
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0196
_refine_ls_wR_factor_gt                  0.0375
_refine_ls_R_factor_all                  0.0206
_refine_ls_wR_factor_ref                 0.0378
_refine_ls_goodness_of_fit_ref           2.78
_refine_ls_goodness_of_fit_gt            2.85
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 217
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0092
_refine_ls_shift/su_mean                 0.0028
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               1100(200)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18435(8) 0.25 Uani 0.0119(4) 4 0.607(6) d . . .
  Ti1 Ti 0 0.18435(8) 0.25 Uani 0.0119(4) 4 0.393(6) d . . .
  Al2 Al 0 0.13502(6) 0.56198(9) Uani 0.0126(4) 8 0.567(3) d . . .
  Ti2 Ti 0 0.13502(6) 0.56198(9) Uani 0.0126(4) 8 0.368(3) d . . .
  Mg2 Mg 0 0.13502(6) 0.56198(9) Uani 0.0126(4) 8 0.065 d . . .
  O1 O 0 0.7572(3) 0.25 Uani 0.0163(11) 4 1 d . . .
  O2 O 0 0.04860(17) 0.1168(3) Uani 0.0149(7) 8 1 d . . .
  O3 O 0 0.31247(18) 0.0722(3) Uani 0.0158(8) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0105(6) 0.0134(5) 0.0119(10) 0 0 0
 Ti1 Ti 0.0105(6) 0.0134(5) 0.0119(10) 0 0 0
 Al2 Al 0.0092(5) 0.0132(4) 0.0155(9) 0 0 0.0004(2)
 Ti2 Ti 0.0092(5) 0.0132(4) 0.0155(9) 0 0 0.0004(2)
 Mg2 Mg 0.0092(5) 0.0132(4) 0.0155(9) 0 0 0.0004(2)
 O1 O 0.0114(14) 0.0167(11) 0.021(3) 0 0 0
 O2 O 0.0213(12) 0.0123(7) 0.0112(16) 0 0 -0.0007(7)
 O3 O 0.0098(11) 0.0160(9) 0.0215(19) 0 0 0.0030(7)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9308(9) ?
  Al1 O1 . 9_545 1.9308(9) ?
  Al1 O2 . . 1.832(2) ?
  Al1 O2 . 3_555 1.832(2) ?
  Al1 O3 . . 2.120(2) ?
  Al1 O3 . 3_555 2.120(2) ?
  Ti1 O1 . 9_445 1.9308(9) ?
  Ti1 O1 . 9_545 1.9308(9) ?
  Ti1 O2 . . 1.832(2) ?
  Ti1 O2 . 3_555 1.832(2) ?
  Ti1 O3 . . 2.120(2) ?
  Ti1 O3 . 3_555 2.120(2) ?
  Al2 O1 . 2_565 2.1008(15) ?
  Al2 O2 . 2_555 1.8269(18) ?
  Al2 O2 . 3_555 1.928(3) ?
  Al2 O3 . 10_455 1.8726(5) ?
  Al2 O3 . 10_555 1.8726(5) ?
  Al2 O3 . 3_555 2.136(2) ?
  Ti2 O1 . 2_565 2.1008(15) ?
  Ti2 O2 . 2_555 1.8269(18) ?
  Ti2 O2 . 3_555 1.928(3) ?
  Ti2 O3 . 10_455 1.8726(5) ?
  Ti2 O3 . 10_555 1.8726(5) ?
  Ti2 O3 . 3_555 2.136(2) ?
  Mg2 O1 . 2_565 2.1008(15) ?
  Mg2 O2 . 2_555 1.8269(18) ?
  Mg2 O2 . 3_555 1.928(3) ?
  Mg2 O3 . 10_455 1.8726(5) ?
  Mg2 O3 . 10_555 1.8726(5) ?
  Mg2 O3 . 3_555 2.136(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.91(11) ?
  O1 Al1 O2 9_445 . . 104.67(5) ?
  O1 Al1 O2 9_445 . 3_555 104.67(5) ?
  O1 Al1 O3 9_445 . . 78.08(4) ?
  O1 Al1 O3 9_445 . 3_555 78.08(4) ?
  O1 Al1 O2 9_545 . . 104.67(5) ?
  O1 Al1 O2 9_545 . 3_555 104.67(5) ?
  O1 Al1 O3 9_545 . . 78.08(4) ?
  O1 Al1 O3 9_545 . 3_555 78.08(4) ?
  O2 Al1 O2 . . 3_555 90.33(10) ?
  O2 Al1 O3 . . . 79.94(9) ?
  O2 Al1 O3 . . 3_555 170.27(9) ?
  O2 Al1 O3 3_555 . . 170.27(9) ?
  O2 Al1 O3 3_555 . 3_555 79.94(9) ?
  O3 Al1 O3 . . 3_555 109.79(8) ?
  O1 Ti1 O1 9_445 . 9_545 137.91(11) ?
  O1 Ti1 O2 9_445 . . 104.67(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.67(5) ?
  O1 Ti1 O3 9_445 . . 78.08(4) ?
  O1 Ti1 O3 9_445 . 3_555 78.08(4) ?
  O1 Ti1 O2 9_545 . . 104.67(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.67(5) ?
  O1 Ti1 O3 9_545 . . 78.08(4) ?
  O1 Ti1 O3 9_545 . 3_555 78.08(4) ?
  O2 Ti1 O2 . . 3_555 90.33(10) ?
  O2 Ti1 O3 . . . 79.94(9) ?
  O2 Ti1 O3 . . 3_555 170.27(9) ?
  O2 Ti1 O3 3_555 . . 170.27(9) ?
  O2 Ti1 O3 3_555 . 3_555 79.94(9) ?
  O3 Ti1 O3 . . 3_555 109.79(8) ?
  O1 Al2 O2 2_565 . 2_555 102.19(11) ?
  O1 Al2 O2 2_565 . 3_555 176.04(9) ?
  O1 Al2 O3 2_565 . 10_455 79.83(8) ?
  O1 Al2 O3 2_565 . 10_555 79.83(8) ?
  O1 Al2 O3 2_565 . 3_555 98.57(9) ?
  O2 Al2 O2 2_555 . 3_555 81.77(10) ?
  O2 Al2 O3 2_555 . 10_455 103.86(6) ?
  O2 Al2 O3 2_555 . 10_555 103.86(6) ?
  O2 Al2 O3 2_555 . 3_555 159.24(11) ?
  O2 Al2 O3 3_555 . 10_455 99.32(8) ?
  O2 Al2 O3 3_555 . 10_555 99.32(8) ?
  O2 Al2 O3 3_555 . 3_555 77.47(9) ?
  O3 Al2 O3 10_455 . 10_555 148.43(8) ?
  O3 Al2 O3 10_455 . 3_555 79.73(7) ?
  O3 Al2 O3 10_555 . 3_555 79.73(7) ?
  O1 Ti2 O2 2_565 . 2_555 102.19(11) ?
  O1 Ti2 O2 2_565 . 3_555 176.04(9) ?
  O1 Ti2 O3 2_565 . 10_455 79.83(8) ?
  O1 Ti2 O3 2_565 . 10_555 79.83(8) ?
  O1 Ti2 O3 2_565 . 3_555 98.57(9) ?
  O2 Ti2 O2 2_555 . 3_555 81.77(10) ?
  O2 Ti2 O3 2_555 . 10_455 103.86(6) ?
  O2 Ti2 O3 2_555 . 10_555 103.86(6) ?
  O2 Ti2 O3 2_555 . 3_555 159.24(11) ?
  O2 Ti2 O3 3_555 . 10_455 99.32(8) ?
  O2 Ti2 O3 3_555 . 10_555 99.32(8) ?
  O2 Ti2 O3 3_555 . 3_555 77.47(9) ?
  O3 Ti2 O3 10_455 . 10_555 148.43(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.73(7) ?
  O3 Ti2 O3 10_555 . 3_555 79.73(7) ?
  O1 Mg2 O2 2_565 . 2_555 102.19(11) ?
  O1 Mg2 O2 2_565 . 3_555 176.04(9) ?
  O1 Mg2 O3 2_565 . 10_455 79.83(8) ?
  O1 Mg2 O3 2_565 . 10_555 79.83(8) ?
  O1 Mg2 O3 2_565 . 3_555 98.57(9) ?
  O2 Mg2 O2 2_555 . 3_555 81.77(10) ?
  O2 Mg2 O3 2_555 . 10_455 103.86(6) ?
  O2 Mg2 O3 2_555 . 10_555 103.86(6) ?
  O2 Mg2 O3 2_555 . 3_555 159.24(11) ?
  O2 Mg2 O3 3_555 . 10_455 99.32(8) ?
  O2 Mg2 O3 3_555 . 10_555 99.32(8) ?
  O2 Mg2 O3 3_555 . 3_555 77.47(9) ?
  O3 Mg2 O3 10_455 . 10_555 148.43(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.73(7) ?
  O3 Mg2 O3 10_555 . 3_555 79.73(7) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================




#=======================================================================
data_ATMh_19_2d350_2nd_631K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60440(10)
_cell_length_b                           9.5130(2)
_cell_length_c                           9.7537(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             334.441(14)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            631
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6584
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.21
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              631
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    648
_diffrn_reflns_theta_min                 4.28
_diffrn_reflns_theta_max                 29.98
_diffrn_reflns_theta_full                29.66
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0094
_diffrn_reflns_av_unetI/netI             0.0104
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     284
_reflns_number_gt                        268
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0201
_refine_ls_wR_factor_gt                  0.0348
_refine_ls_R_factor_all                  0.0212
_refine_ls_wR_factor_ref                 0.0350
_refine_ls_goodness_of_fit_ref           2.57
_refine_ls_goodness_of_fit_gt            2.64
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 284
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0086
_refine_ls_shift/su_mean                 0.0033
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               760(160)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18441(8) 0.25 Uani 0.0115(3) 4 0.615(5) d . . .
  Ti1 Ti 0 0.18441(8) 0.25 Uani 0.0115(3) 4 0.385(5) d . . .
  Al2 Al 0 0.13502(5) 0.56202(6) Uani 0.0125(2) 8 0.563(3) d . . .
  Ti2 Ti 0 0.13502(5) 0.56202(6) Uani 0.0125(2) 8 0.372(3) d . . .
  Mg2 Mg 0 0.13502(5) 0.56202(6) Uani 0.0125(2) 8 0.065 d . . .
  O1 O 0 0.7574(2) 0.25 Uani 0.0157(6) 4 1 d . . .
  O2 O 0 0.04836(17) 0.11642(18) Uani 0.0151(5) 8 1 d . . .
  O3 O 0 0.31247(18) 0.07224(18) Uani 0.0159(5) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0106(5) 0.0133(4) 0.0107(4) 0 0 0
 Ti1 Ti 0.0106(5) 0.0133(4) 0.0107(4) 0 0 0
 Al2 Al 0.0097(4) 0.0133(4) 0.0146(4) 0 0 0.00037(19)
 Ti2 Ti 0.0097(4) 0.0133(4) 0.0146(4) 0 0 0.00037(19)
 Mg2 Mg 0.0097(4) 0.0133(4) 0.0146(4) 0 0 0.00037(19)
 O1 O 0.0126(11) 0.0172(10) 0.0173(11) 0 0 0
 O2 O 0.0214(10) 0.0124(7) 0.0116(7) 0 0 -0.0007(6)
 O3 O 0.0107(9) 0.0155(8) 0.0215(8) 0 0 0.0023(6)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9312(9) ?
  Al1 O1 . 9_545 1.9312(9) ?
  Al1 O2 . . 1.8365(18) ?
  Al1 O2 . 3_555 1.8365(18) ?
  Al1 O3 . . 2.1190(18) ?
  Al1 O3 . 3_555 2.1190(18) ?
  Ti1 O1 . 9_445 1.9312(9) ?
  Ti1 O1 . 9_545 1.9312(9) ?
  Ti1 O2 . . 1.8365(18) ?
  Ti1 O2 . 3_555 1.8365(18) ?
  Ti1 O3 . . 2.1190(18) ?
  Ti1 O3 . 3_555 2.1190(18) ?
  Al2 O1 . 2_565 2.1000(13) ?
  Al2 O2 . 2_555 1.8234(17) ?
  Al2 O2 . 3_555 1.9259(18) ?
  Al2 O3 . 10_455 1.8728(5) ?
  Al2 O3 . 10_555 1.8728(5) ?
  Al2 O3 . 3_555 2.1364(18) ?
  Ti2 O1 . 2_565 2.1000(13) ?
  Ti2 O2 . 2_555 1.8234(17) ?
  Ti2 O2 . 3_555 1.9259(18) ?
  Ti2 O3 . 10_455 1.8728(5) ?
  Ti2 O3 . 10_555 1.8728(5) ?
  Ti2 O3 . 3_555 2.1364(18) ?
  Mg2 O1 . 2_565 2.1000(13) ?
  Mg2 O2 . 2_555 1.8234(17) ?
  Mg2 O2 . 3_555 1.9259(18) ?
  Mg2 O3 . 10_455 1.8728(5) ?
  Mg2 O3 . 10_555 1.8728(5) ?
  Mg2 O3 . 3_555 2.1364(18) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 137.89(10) ?
  O1 Al1 O2 9_445 . . 104.67(5) ?
  O1 Al1 O2 9_445 . 3_555 104.67(5) ?
  O1 Al1 O3 9_445 . . 78.08(4) ?
  O1 Al1 O3 9_445 . 3_555 78.08(4) ?
  O1 Al1 O2 9_545 . . 104.67(5) ?
  O1 Al1 O2 9_545 . 3_555 104.67(5) ?
  O1 Al1 O3 9_545 . . 78.08(4) ?
  O1 Al1 O3 9_545 . 3_555 78.08(4) ?
  O2 Al1 O2 . . 3_555 90.38(8) ?
  O2 Al1 O3 . . . 79.90(7) ?
  O2 Al1 O3 . . 3_555 170.28(8) ?
  O2 Al1 O3 3_555 . . 170.28(8) ?
  O2 Al1 O3 3_555 . 3_555 79.90(7) ?
  O3 Al1 O3 . . 3_555 109.82(7) ?
  O1 Ti1 O1 9_445 . 9_545 137.89(10) ?
  O1 Ti1 O2 9_445 . . 104.67(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.67(5) ?
  O1 Ti1 O3 9_445 . . 78.08(4) ?
  O1 Ti1 O3 9_445 . 3_555 78.08(4) ?
  O1 Ti1 O2 9_545 . . 104.67(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.67(5) ?
  O1 Ti1 O3 9_545 . . 78.08(4) ?
  O1 Ti1 O3 9_545 . 3_555 78.08(4) ?
  O2 Ti1 O2 . . 3_555 90.38(8) ?
  O2 Ti1 O3 . . . 79.90(7) ?
  O2 Ti1 O3 . . 3_555 170.28(8) ?
  O2 Ti1 O3 3_555 . . 170.28(8) ?
  O2 Ti1 O3 3_555 . 3_555 79.90(7) ?
  O3 Ti1 O3 . . 3_555 109.82(7) ?
  O1 Al2 O2 2_565 . 2_555 102.26(8) ?
  O1 Al2 O2 2_565 . 3_555 176.16(8) ?
  O1 Al2 O3 2_565 . 10_455 79.83(6) ?
  O1 Al2 O3 2_565 . 10_555 79.83(6) ?
  O1 Al2 O3 2_565 . 3_555 98.62(8) ?
  O2 Al2 O2 2_555 . 3_555 81.57(8) ?
  O2 Al2 O3 2_555 . 10_455 103.87(5) ?
  O2 Al2 O3 2_555 . 10_555 103.87(5) ?
  O2 Al2 O3 2_555 . 3_555 159.12(8) ?
  O2 Al2 O3 3_555 . 10_455 99.34(6) ?
  O2 Al2 O3 3_555 . 10_555 99.34(6) ?
  O2 Al2 O3 3_555 . 3_555 77.54(7) ?
  O3 Al2 O3 10_455 . 10_555 148.43(8) ?
  O3 Al2 O3 10_455 . 3_555 79.74(6) ?
  O3 Al2 O3 10_555 . 3_555 79.74(6) ?
  O1 Ti2 O2 2_565 . 2_555 102.26(8) ?
  O1 Ti2 O2 2_565 . 3_555 176.16(8) ?
  O1 Ti2 O3 2_565 . 10_455 79.83(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.83(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.62(8) ?
  O2 Ti2 O2 2_555 . 3_555 81.57(8) ?
  O2 Ti2 O3 2_555 . 10_455 103.87(5) ?
  O2 Ti2 O3 2_555 . 10_555 103.87(5) ?
  O2 Ti2 O3 2_555 . 3_555 159.12(8) ?
  O2 Ti2 O3 3_555 . 10_455 99.34(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.34(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.54(7) ?
  O3 Ti2 O3 10_455 . 10_555 148.43(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.74(6) ?
  O3 Ti2 O3 10_555 . 3_555 79.74(6) ?
  O1 Mg2 O2 2_565 . 2_555 102.26(8) ?
  O1 Mg2 O2 2_565 . 3_555 176.16(8) ?
  O1 Mg2 O3 2_565 . 10_455 79.83(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.83(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.62(8) ?
  O2 Mg2 O2 2_555 . 3_555 81.57(8) ?
  O2 Mg2 O3 2_555 . 10_455 103.87(5) ?
  O2 Mg2 O3 2_555 . 10_555 103.87(5) ?
  O2 Mg2 O3 2_555 . 3_555 159.12(8) ?
  O2 Mg2 O3 3_555 . 10_455 99.34(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.34(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.54(7) ?
  O3 Mg2 O3 10_455 . 10_555 148.43(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.74(6) ?
  O3 Mg2 O3 10_555 . 3_555 79.74(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


#=======================================================================
data_ATMh_19_2d100_373K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60700(10)
_cell_length_b                           9.4886(3)
_cell_length_c                           9.7074(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             332.239(17)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            373
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6827
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.232
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              373
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    655
_diffrn_reflns_theta_min                 4.3
_diffrn_reflns_theta_max                 30.01
_diffrn_reflns_theta_full                17.03
_diffrn_measured_fraction_theta_max      0.74
_diffrn_measured_fraction_theta_full     0.93
_diffrn_reflns_av_R_equivalents          0.0111
_diffrn_reflns_av_unetI/netI             0.0126
_diffrn_reflns_limit_h_min               -3
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               4
_diffrn_reflns_limit_l_min               -9
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     217
_reflns_number_gt                        210
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0203
_refine_ls_wR_factor_gt                  0.0399
_refine_ls_R_factor_all                  0.0208
_refine_ls_wR_factor_ref                 0.0401
_refine_ls_goodness_of_fit_ref           2.96
_refine_ls_goodness_of_fit_gt            3.01
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 217
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0089
_refine_ls_shift/su_mean                 0.0034
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               800(200)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18549(8) 0.25 Uani 0.0081(5) 4 0.616(7) d . . .
  Ti1 Ti 0 0.18549(8) 0.25 Uani 0.0081(5) 4 0.384(7) d . . .
  Al2 Al 0 0.13518(6) 0.56197(9) Uani 0.0092(4) 8 0.562(4) d . . .
  Ti2 Ti 0 0.13518(6) 0.56197(9) Uani 0.0092(4) 8 0.373(4) d . . .
  Mg2 Mg 0 0.13518(6) 0.56197(9) Uani 0.0092(4) 8 0.065 d . . .
  O1 O 0 0.7580(3) 0.25 Uani 0.0119(11) 4 1 d . . .
  O2 O 0 0.04850(17) 0.1169(3) Uani 0.0104(7) 8 1 d . . .
  O3 O 0 0.31252(19) 0.0720(3) Uani 0.0112(8) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0071(6) 0.0097(5) 0.0074(11) 0 0 0
 Ti1 Ti 0.0071(6) 0.0097(5) 0.0074(11) 0 0 0
 Al2 Al 0.0069(5) 0.0103(4) 0.0103(9) 0 0 0.0004(2)
 Ti2 Ti 0.0069(5) 0.0103(4) 0.0103(9) 0 0 0.0004(2)
 Mg2 Mg 0.0069(5) 0.0103(4) 0.0103(9) 0 0 0.0004(2)
 O1 O 0.0076(14) 0.0121(11) 0.016(3) 0 0 0
 O2 O 0.0139(12) 0.0099(7) 0.0073(16) 0 0 -0.0002(8)
 O3 O 0.0077(12) 0.0122(9) 0.014(2) 0 0 0.0017(7)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9302(9) ?
  Al1 O1 . 9_545 1.9302(9) ?
  Al1 O2 . . 1.833(2) ?
  Al1 O2 . 3_555 1.833(2) ?
  Al1 O3 . . 2.107(2) ?
  Al1 O3 . 3_555 2.107(2) ?
  Ti1 O1 . 9_445 1.9302(9) ?
  Ti1 O1 . 9_545 1.9302(9) ?
  Ti1 O2 . . 1.833(2) ?
  Ti1 O2 . 3_555 1.833(2) ?
  Ti1 O3 . . 2.107(2) ?
  Ti1 O3 . 3_555 2.107(2) ?
  Al2 O1 . 2_565 2.0879(15) ?
  Al2 O2 . 2_555 1.8225(19) ?
  Al2 O2 . 3_555 1.921(3) ?
  Al2 O3 . 10_455 1.8731(5) ?
  Al2 O3 . 10_555 1.8731(5) ?
  Al2 O3 . 3_555 2.127(2) ?
  Ti2 O1 . 2_565 2.0879(15) ?
  Ti2 O2 . 2_555 1.8225(19) ?
  Ti2 O2 . 3_555 1.921(3) ?
  Ti2 O3 . 10_455 1.8731(5) ?
  Ti2 O3 . 10_555 1.8731(5) ?
  Ti2 O3 . 3_555 2.127(2) ?
  Mg2 O1 . 2_565 2.0879(15) ?
  Mg2 O2 . 2_555 1.8225(19) ?
  Mg2 O2 . 3_555 1.921(3) ?
  Mg2 O3 . 10_455 1.8731(5) ?
  Mg2 O3 . 10_555 1.8731(5) ?
  Mg2 O3 . 3_555 2.127(2) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.24(11) ?
  O1 Al1 O2 9_445 . . 104.64(5) ?
  O1 Al1 O2 9_445 . 3_555 104.64(5) ?
  O1 Al1 O3 9_445 . . 78.23(5) ?
  O1 Al1 O3 9_445 . 3_555 78.23(5) ?
  O1 Al1 O2 9_545 . . 104.64(5) ?
  O1 Al1 O2 9_545 . 3_555 104.64(5) ?
  O1 Al1 O3 9_545 . . 78.23(5) ?
  O1 Al1 O3 9_545 . 3_555 78.23(5) ?
  O2 Al1 O2 . . 3_555 89.67(11) ?
  O2 Al1 O3 . . . 80.07(9) ?
  O2 Al1 O3 . . 3_555 169.74(10) ?
  O2 Al1 O3 3_555 . . 169.74(10) ?
  O2 Al1 O3 3_555 . 3_555 80.07(9) ?
  O3 Al1 O3 . . 3_555 110.20(9) ?
  O1 Ti1 O1 9_445 . 9_545 138.24(11) ?
  O1 Ti1 O2 9_445 . . 104.64(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.64(5) ?
  O1 Ti1 O3 9_445 . . 78.23(5) ?
  O1 Ti1 O3 9_445 . 3_555 78.23(5) ?
  O1 Ti1 O2 9_545 . . 104.64(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.64(5) ?
  O1 Ti1 O3 9_545 . . 78.23(5) ?
  O1 Ti1 O3 9_545 . 3_555 78.23(5) ?
  O2 Ti1 O2 . . 3_555 89.67(11) ?
  O2 Ti1 O3 . . . 80.07(9) ?
  O2 Ti1 O3 . . 3_555 169.74(10) ?
  O2 Ti1 O3 3_555 . . 169.74(10) ?
  O2 Ti1 O3 3_555 . 3_555 80.07(9) ?
  O3 Ti1 O3 . . 3_555 110.20(9) ?
  O1 Al2 O2 2_565 . 2_555 102.04(11) ?
  O1 Al2 O2 2_565 . 3_555 176.31(9) ?
  O1 Al2 O3 2_565 . 10_455 79.97(8) ?
  O1 Al2 O3 2_565 . 10_555 79.97(8) ?
  O1 Al2 O3 2_565 . 3_555 98.66(9) ?
  O2 Al2 O2 2_555 . 3_555 81.65(11) ?
  O2 Al2 O3 2_555 . 10_455 103.78(6) ?
  O2 Al2 O3 2_555 . 10_555 103.78(6) ?
  O2 Al2 O3 2_555 . 3_555 159.30(12) ?
  O2 Al2 O3 3_555 . 10_455 99.24(8) ?
  O2 Al2 O3 3_555 . 10_555 99.24(8) ?
  O2 Al2 O3 3_555 . 3_555 77.65(9) ?
  O3 Al2 O3 10_455 . 10_555 148.67(8) ?
  O3 Al2 O3 10_455 . 3_555 79.76(7) ?
  O3 Al2 O3 10_555 . 3_555 79.76(7) ?
  O1 Ti2 O2 2_565 . 2_555 102.04(11) ?
  O1 Ti2 O2 2_565 . 3_555 176.31(9) ?
  O1 Ti2 O3 2_565 . 10_455 79.97(8) ?
  O1 Ti2 O3 2_565 . 10_555 79.97(8) ?
  O1 Ti2 O3 2_565 . 3_555 98.66(9) ?
  O2 Ti2 O2 2_555 . 3_555 81.65(11) ?
  O2 Ti2 O3 2_555 . 10_455 103.78(6) ?
  O2 Ti2 O3 2_555 . 10_555 103.78(6) ?
  O2 Ti2 O3 2_555 . 3_555 159.30(12) ?
  O2 Ti2 O3 3_555 . 10_455 99.24(8) ?
  O2 Ti2 O3 3_555 . 10_555 99.24(8) ?
  O2 Ti2 O3 3_555 . 3_555 77.65(9) ?
  O3 Ti2 O3 10_455 . 10_555 148.67(8) ?
  O3 Ti2 O3 10_455 . 3_555 79.76(7) ?
  O3 Ti2 O3 10_555 . 3_555 79.76(7) ?
  O1 Mg2 O2 2_565 . 2_555 102.04(11) ?
  O1 Mg2 O2 2_565 . 3_555 176.31(9) ?
  O1 Mg2 O3 2_565 . 10_455 79.97(8) ?
  O1 Mg2 O3 2_565 . 10_555 79.97(8) ?
  O1 Mg2 O3 2_565 . 3_555 98.66(9) ?
  O2 Mg2 O2 2_555 . 3_555 81.65(11) ?
  O2 Mg2 O3 2_555 . 10_455 103.78(6) ?
  O2 Mg2 O3 2_555 . 10_555 103.78(6) ?
  O2 Mg2 O3 2_555 . 3_555 159.30(12) ?
  O2 Mg2 O3 3_555 . 10_455 99.24(8) ?
  O2 Mg2 O3 3_555 . 10_555 99.24(8) ?
  O2 Mg2 O3 3_555 . 3_555 77.65(9) ?
  O3 Mg2 O3 10_455 . 10_555 148.67(8) ?
  O3 Mg2 O3 10_455 . 3_555 79.76(7) ?
  O3 Mg2 O3 10_555 . 3_555 79.76(7) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================





#=======================================================================
data_ATMh_19_2d100_2nd_373K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.60720(10)
_cell_length_b                           9.4879(2)
_cell_length_c                           9.7086(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             332.274(13)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            373
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6823
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.231
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              373
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    649
_diffrn_reflns_theta_min                 4.78
_diffrn_reflns_theta_max                 30.02
_diffrn_reflns_theta_full                29.67
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0114
_diffrn_reflns_av_unetI/netI             0.014
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -13
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     282
_reflns_number_gt                        270
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0199
_refine_ls_wR_factor_gt                  0.0354
_refine_ls_R_factor_all                  0.0209
_refine_ls_wR_factor_ref                 0.0359
_refine_ls_goodness_of_fit_ref           2.49
_refine_ls_goodness_of_fit_gt            2.52
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 282
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0088
_refine_ls_shift/su_mean                 0.0033
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               740(170)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18551(7) 0.25 Uani 0.0080(3) 4 0.614(6) d . . .
  Ti1 Ti 0 0.18551(7) 0.25 Uani 0.0080(3) 4 0.386(6) d . . .
  Al2 Al 0 0.13520(5) 0.56190(6) Uani 0.0089(2) 8 0.563(3) d . . .
  Ti2 Ti 0 0.13520(5) 0.56190(6) Uani 0.0089(2) 8 0.372(3) d . . .
  Mg2 Mg 0 0.13520(5) 0.56190(6) Uani 0.0089(2) 8 0.065 d . . .
  O1 O 0 0.7580(2) 0.25 Uani 0.0110(6) 4 1 d . . .
  O2 O 0 0.04848(16) 0.11659(19) Uani 0.0105(5) 8 1 d . . .
  O3 O 0 0.31242(17) 0.07203(19) Uani 0.0114(5) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.0071(5) 0.0098(4) 0.0070(4) 0 0 0
 Ti1 Ti 0.0071(5) 0.0098(4) 0.0070(4) 0 0 0
 Al2 Al 0.0070(4) 0.0101(4) 0.0097(4) 0 0 0.00024(18)
 Ti2 Ti 0.0070(4) 0.0101(4) 0.0097(4) 0 0 0.00024(18)
 Mg2 Mg 0.0070(4) 0.0101(4) 0.0097(4) 0 0 0.00024(18)
 O1 O 0.0096(12) 0.0132(10) 0.0101(11) 0 0 0
 O2 O 0.0140(10) 0.0095(6) 0.0079(7) 0 0 -0.0005(6)
 O3 O 0.0078(9) 0.0116(8) 0.0149(8) 0 0 0.0018(6)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9303(9) ?
  Al1 O1 . 9_545 1.9303(9) ?
  Al1 O2 . . 1.8352(17) ?
  Al1 O2 . 3_555 1.8352(17) ?
  Al1 O3 . . 2.1060(18) ?
  Al1 O3 . 3_555 2.1060(18) ?
  Ti1 O1 . 9_445 1.9303(9) ?
  Ti1 O1 . 9_545 1.9303(9) ?
  Ti1 O2 . . 1.8352(17) ?
  Ti1 O2 . 3_555 1.8352(17) ?
  Ti1 O3 . . 2.1060(18) ?
  Ti1 O3 . 3_555 2.1060(18) ?
  Al2 O1 . 2_565 2.0884(12) ?
  Al2 O2 . 2_555 1.8218(16) ?
  Al2 O2 . 3_555 1.9183(18) ?
  Al2 O3 . 10_455 1.8734(5) ?
  Al2 O3 . 10_555 1.8734(5) ?
  Al2 O3 . 3_555 2.1256(18) ?
  Ti2 O1 . 2_565 2.0884(12) ?
  Ti2 O2 . 2_555 1.8218(16) ?
  Ti2 O2 . 3_555 1.9183(18) ?
  Ti2 O3 . 10_455 1.8734(5) ?
  Ti2 O3 . 10_555 1.8734(5) ?
  Ti2 O3 . 3_555 2.1256(18) ?
  Mg2 O1 . 2_565 2.0884(12) ?
  Mg2 O2 . 2_555 1.8218(16) ?
  Mg2 O2 . 3_555 1.9183(18) ?
  Mg2 O3 . 10_455 1.8734(5) ?
  Mg2 O3 . 10_555 1.8734(5) ?
  Mg2 O3 . 3_555 2.1256(18) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.24(10) ?
  O1 Al1 O2 9_445 . . 104.62(5) ?
  O1 Al1 O2 9_445 . 3_555 104.62(5) ?
  O1 Al1 O3 9_445 . . 78.24(4) ?
  O1 Al1 O3 9_445 . 3_555 78.24(4) ?
  O1 Al1 O2 9_545 . . 104.62(5) ?
  O1 Al1 O2 9_545 . 3_555 104.62(5) ?
  O1 Al1 O3 9_545 . . 78.24(4) ?
  O1 Al1 O3 9_545 . 3_555 78.24(4) ?
  O2 Al1 O2 . . 3_555 89.78(8) ?
  O2 Al1 O3 . . . 79.98(7) ?
  O2 Al1 O3 . . 3_555 169.76(8) ?
  O2 Al1 O3 3_555 . . 169.76(8) ?
  O2 Al1 O3 3_555 . 3_555 79.98(7) ?
  O3 Al1 O3 . . 3_555 110.26(7) ?
  O1 Ti1 O1 9_445 . 9_545 138.24(10) ?
  O1 Ti1 O2 9_445 . . 104.62(5) ?
  O1 Ti1 O2 9_445 . 3_555 104.62(5) ?
  O1 Ti1 O3 9_445 . . 78.24(4) ?
  O1 Ti1 O3 9_445 . 3_555 78.24(4) ?
  O1 Ti1 O2 9_545 . . 104.62(5) ?
  O1 Ti1 O2 9_545 . 3_555 104.62(5) ?
  O1 Ti1 O3 9_545 . . 78.24(4) ?
  O1 Ti1 O3 9_545 . 3_555 78.24(4) ?
  O2 Ti1 O2 . . 3_555 89.78(8) ?
  O2 Ti1 O3 . . . 79.98(7) ?
  O2 Ti1 O3 . . 3_555 169.76(8) ?
  O2 Ti1 O3 3_555 . . 169.76(8) ?
  O2 Ti1 O3 3_555 . 3_555 79.98(7) ?
  O3 Ti1 O3 . . 3_555 110.26(7) ?
  O1 Al2 O2 2_565 . 2_555 102.08(8) ?
  O1 Al2 O2 2_565 . 3_555 176.38(8) ?
  O1 Al2 O3 2_565 . 10_455 79.94(6) ?
  O1 Al2 O3 2_565 . 10_555 79.94(6) ?
  O1 Al2 O3 2_565 . 3_555 98.69(7) ?
  O2 Al2 O2 2_555 . 3_555 81.55(8) ?
  O2 Al2 O3 2_555 . 10_455 103.80(5) ?
  O2 Al2 O3 2_555 . 10_555 103.80(5) ?
  O2 Al2 O3 2_555 . 3_555 159.23(8) ?
  O2 Al2 O3 3_555 . 10_455 99.28(6) ?
  O2 Al2 O3 3_555 . 10_555 99.28(6) ?
  O2 Al2 O3 3_555 . 3_555 77.68(7) ?
  O3 Al2 O3 10_455 . 10_555 148.62(7) ?
  O3 Al2 O3 10_455 . 3_555 79.76(5) ?
  O3 Al2 O3 10_555 . 3_555 79.76(5) ?
  O1 Ti2 O2 2_565 . 2_555 102.08(8) ?
  O1 Ti2 O2 2_565 . 3_555 176.38(8) ?
  O1 Ti2 O3 2_565 . 10_455 79.94(6) ?
  O1 Ti2 O3 2_565 . 10_555 79.94(6) ?
  O1 Ti2 O3 2_565 . 3_555 98.69(7) ?
  O2 Ti2 O2 2_555 . 3_555 81.55(8) ?
  O2 Ti2 O3 2_555 . 10_455 103.80(5) ?
  O2 Ti2 O3 2_555 . 10_555 103.80(5) ?
  O2 Ti2 O3 2_555 . 3_555 159.23(8) ?
  O2 Ti2 O3 3_555 . 10_455 99.28(6) ?
  O2 Ti2 O3 3_555 . 10_555 99.28(6) ?
  O2 Ti2 O3 3_555 . 3_555 77.68(7) ?
  O3 Ti2 O3 10_455 . 10_555 148.62(7) ?
  O3 Ti2 O3 10_455 . 3_555 79.76(5) ?
  O3 Ti2 O3 10_555 . 3_555 79.76(5) ?
  O1 Mg2 O2 2_565 . 2_555 102.08(8) ?
  O1 Mg2 O2 2_565 . 3_555 176.38(8) ?
  O1 Mg2 O3 2_565 . 10_455 79.94(6) ?
  O1 Mg2 O3 2_565 . 10_555 79.94(6) ?
  O1 Mg2 O3 2_565 . 3_555 98.69(7) ?
  O2 Mg2 O2 2_555 . 3_555 81.55(8) ?
  O2 Mg2 O3 2_555 . 10_455 103.80(5) ?
  O2 Mg2 O3 2_555 . 10_555 103.80(5) ?
  O2 Mg2 O3 2_555 . 3_555 159.23(8) ?
  O2 Mg2 O3 3_555 . 10_455 99.28(6) ?
  O2 Mg2 O3 3_555 . 10_555 99.28(6) ?
  O2 Mg2 O3 3_555 . 3_555 77.68(7) ?
  O3 Mg2 O3 10_455 . 10_555 148.62(7) ?
  O3 Mg2 O3 10_455 . 3_555 79.76(5) ?
  O3 Mg2 O3 10_555 . 3_555 79.76(5) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================


#=======================================================================
data_ATMh_19_2dRT_296K
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.74 Mg0.13 O5 Ti1.13'
_chemical_formula_weight                 184.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           3.6093
_cell_length_b                           9.48340(10)
_cell_length_c                           9.69810(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             331.951(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            296
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.6859
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     356

_exptl_absorpt_coefficient_mu            3.234
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              296
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3964
_diffrn_reflns_theta_min                 4.2
_diffrn_reflns_theta_max                 45.29
_diffrn_reflns_theta_full                45.29
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0193
_diffrn_reflns_av_unetI/netI             0.0127
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               17
_diffrn_reflns_limit_l_min               -18
_diffrn_reflns_limit_l_max               19
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     794
_reflns_number_gt                        715
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0217
_refine_ls_wR_factor_gt                  0.0308
_refine_ls_R_factor_all                  0.0247
_refine_ls_wR_factor_ref                 0.0316
_refine_ls_goodness_of_fit_ref           1.94
_refine_ls_goodness_of_fit_gt            2.00
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 794
_refine_ls_number_parameters             29
_refine_ls_number_restraints             0
_refine_ls_number_constraints            20
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0078
_refine_ls_shift/su_mean                 0.0034
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               340(100)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti   0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Al1 Al 0 0.18572(3) 0.25 Uani 0.00719(8) 4 0.618(4) d . . .
  Ti1 Ti 0 0.18572(3) 0.25 Uani 0.00719(8) 4 0.382(4) d . . .
  Al2 Al 0 0.13504(2) 0.56176(3) Uani 0.00815(6) 8 0.5610(19) d . . .
  Ti2 Ti 0 0.13504(2) 0.56176(3) Uani 0.00815(6) 8 0.3740(19) d . . .
  Mg2 Mg 0 0.13504(2) 0.56176(3) Uani 0.00815(6) 8 0.065 d . . .
  O1 O 0 0.75793(11) 0.25 Uani 0.0096(2) 4 1 d . . .
  O2 O 0 0.04824(7) 0.11652(7) Uani 0.00955(15) 8 1 d . . .
  O3 O 0 0.31229(8) 0.07199(8) Uani 0.01001(15) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.00662(14) 0.00826(14) 0.00670(14) 0 0 0
 Ti1 Ti 0.00662(14) 0.00826(14) 0.00670(14) 0 0 0
 Al2 Al 0.00660(11) 0.00888(10) 0.00897(11) 0 0 0.00028(6)
 Ti2 Ti 0.00660(11) 0.00888(10) 0.00897(11) 0 0 0.00028(6)
 Mg2 Mg 0.00660(11) 0.00888(10) 0.00897(11) 0 0 0.00028(6)
 O1 O 0.0087(4) 0.0111(3) 0.0089(3) 0 0 0
 O2 O 0.0130(3) 0.0081(2) 0.0075(2) 0 0 -0.00104(17)
 O3 O 0.0074(3) 0.0094(2) 0.0132(3) 0 0 0.00133(19)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 O1 . 9_445 1.9302(4) ?
  Al1 O1 . 9_545 1.9302(4) ?
  Al1 O2 . . 1.8372(7) ?
  Al1 O2 . 3_555 1.8372(7) ?
  Al1 O3 . . 2.1026(8) ?
  Al1 O3 . 3_555 2.1026(8) ?
  Ti1 O1 . 9_445 1.9302(4) ?
  Ti1 O1 . 9_545 1.9302(4) ?
  Ti1 O2 . . 1.8372(7) ?
  Ti1 O2 . 3_555 1.8372(7) ?
  Ti1 O3 . . 2.1026(8) ?
  Ti1 O3 . 3_555 2.1026(8) ?
  Al2 O1 . 2_565 2.0888(6) ?
  Al2 O2 . 2_555 1.8174(7) ?
  Al2 O2 . 3_555 1.9150(8) ?
  Al2 O3 . 10_455 1.8751(2) ?
  Al2 O3 . 10_555 1.8751(2) ?
  Al2 O3 . 3_555 2.1232(8) ?
  Ti2 O1 . 2_565 2.0888(6) ?
  Ti2 O2 . 2_555 1.8174(7) ?
  Ti2 O2 . 3_555 1.9150(8) ?
  Ti2 O3 . 10_455 1.8751(2) ?
  Ti2 O3 . 10_555 1.8751(2) ?
  Ti2 O3 . 3_555 2.1232(8) ?
  Mg2 O1 . 2_565 2.0888(6) ?
  Mg2 O2 . 2_555 1.8174(7) ?
  Mg2 O2 . 3_555 1.9150(8) ?
  Mg2 O3 . 10_455 1.8751(2) ?
  Mg2 O3 . 10_555 1.8751(2) ?
  Mg2 O3 . 3_555 2.1232(8) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Al1 O1 9_445 . 9_545 138.44(5) ?
  O1 Al1 O2 9_445 . . 104.58(2) ?
  O1 Al1 O2 9_445 . 3_555 104.58(2) ?
  O1 Al1 O3 9_445 . . 78.315(19) ?
  O1 Al1 O3 9_445 . 3_555 78.315(19) ?
  O1 Al1 O2 9_545 . . 104.58(2) ?
  O1 Al1 O2 9_545 . 3_555 104.58(2) ?
  O1 Al1 O3 9_545 . . 78.315(19) ?
  O1 Al1 O3 9_545 . 3_555 78.315(19) ?
  O2 Al1 O2 . . 3_555 89.59(3) ?
  O2 Al1 O3 . . . 80.01(3) ?
  O2 Al1 O3 . . 3_555 169.61(3) ?
  O2 Al1 O3 3_555 . . 169.61(3) ?
  O2 Al1 O3 3_555 . 3_555 80.01(3) ?
  O3 Al1 O3 . . 3_555 110.38(3) ?
  O1 Ti1 O1 9_445 . 9_545 138.44(5) ?
  O1 Ti1 O2 9_445 . . 104.58(2) ?
  O1 Ti1 O2 9_445 . 3_555 104.58(2) ?
  O1 Ti1 O3 9_445 . . 78.315(19) ?
  O1 Ti1 O3 9_445 . 3_555 78.315(19) ?
  O1 Ti1 O2 9_545 . . 104.58(2) ?
  O1 Ti1 O2 9_545 . 3_555 104.58(2) ?
  O1 Ti1 O3 9_545 . . 78.315(19) ?
  O1 Ti1 O3 9_545 . 3_555 78.315(19) ?
  O2 Ti1 O2 . . 3_555 89.59(3) ?
  O2 Ti1 O3 . . . 80.01(3) ?
  O2 Ti1 O3 . . 3_555 169.61(3) ?
  O2 Ti1 O3 3_555 . . 169.61(3) ?
  O2 Ti1 O3 3_555 . 3_555 80.01(3) ?
  O3 Ti1 O3 . . 3_555 110.38(3) ?
  O1 Al2 O2 2_565 . 2_555 102.08(4) ?
  O1 Al2 O2 2_565 . 3_555 176.39(4) ?
  O1 Al2 O3 2_565 . 10_455 79.88(3) ?
  O1 Al2 O3 2_565 . 10_555 79.88(3) ?
  O1 Al2 O3 2_565 . 3_555 98.58(3) ?
  O2 Al2 O2 2_555 . 3_555 81.53(3) ?
  O2 Al2 O3 2_555 . 10_455 103.85(2) ?
  O2 Al2 O3 2_555 . 10_555 103.85(2) ?
  O2 Al2 O3 2_555 . 3_555 159.33(3) ?
  O2 Al2 O3 3_555 . 10_455 99.34(3) ?
  O2 Al2 O3 3_555 . 10_555 99.34(3) ?
  O2 Al2 O3 3_555 . 3_555 77.80(3) ?
  O3 Al2 O3 10_455 . 10_555 148.48(3) ?
  O3 Al2 O3 10_455 . 3_555 79.71(2) ?
  O3 Al2 O3 10_555 . 3_555 79.71(2) ?
  O1 Ti2 O2 2_565 . 2_555 102.08(4) ?
  O1 Ti2 O2 2_565 . 3_555 176.39(4) ?
  O1 Ti2 O3 2_565 . 10_455 79.88(3) ?
  O1 Ti2 O3 2_565 . 10_555 79.88(3) ?
  O1 Ti2 O3 2_565 . 3_555 98.58(3) ?
  O2 Ti2 O2 2_555 . 3_555 81.53(3) ?
  O2 Ti2 O3 2_555 . 10_455 103.85(2) ?
  O2 Ti2 O3 2_555 . 10_555 103.85(2) ?
  O2 Ti2 O3 2_555 . 3_555 159.33(3) ?
  O2 Ti2 O3 3_555 . 10_455 99.34(3) ?
  O2 Ti2 O3 3_555 . 10_555 99.34(3) ?
  O2 Ti2 O3 3_555 . 3_555 77.80(3) ?
  O3 Ti2 O3 10_455 . 10_555 148.48(3) ?
  O3 Ti2 O3 10_455 . 3_555 79.71(2) ?
  O3 Ti2 O3 10_555 . 3_555 79.71(2) ?
  O1 Mg2 O2 2_565 . 2_555 102.08(4) ?
  O1 Mg2 O2 2_565 . 3_555 176.39(4) ?
  O1 Mg2 O3 2_565 . 10_455 79.88(3) ?
  O1 Mg2 O3 2_565 . 10_555 79.88(3) ?
  O1 Mg2 O3 2_565 . 3_555 98.58(3) ?
  O2 Mg2 O2 2_555 . 3_555 81.53(3) ?
  O2 Mg2 O3 2_555 . 10_455 103.85(2) ?
  O2 Mg2 O3 2_555 . 10_555 103.85(2) ?
  O2 Mg2 O3 2_555 . 3_555 159.33(3) ?
  O2 Mg2 O3 3_555 . 10_455 99.34(3) ?
  O2 Mg2 O3 3_555 . 10_555 99.34(3) ?
  O2 Mg2 O3 3_555 . 3_555 77.80(3) ?
  O3 Mg2 O3 10_455 . 10_555 148.48(3) ?
  O3 Mg2 O3 10_455 . 3_555 79.71(2) ?
  O3 Mg2 O3 10_555 . 3_555 79.71(2) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================























