LMucko/crystallography-open-database huggingface dataset:
Crystal structure of a high temperature modification of barium-zinc-iron(III) fluoride BaZnFeF7
Von H. Holler; D. Babel; Zeitschrift fur anorganische und allgemeine Chemie 491 (1982) 137–144; doi:

data_1546018
_publ_section_title
;
 Crystal structure of a high temperature modification of
 barium-zinc-iron(III) fluoride BaZnFeF7
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              137
_journal_page_last               144
_journal_volume                  491
_journal_year                    1982
_chemical_formula_sum            'Ba F7 Fe Zn'
_chemical_formula_weight         391.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 92.80(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.603(1)
_cell_length_b                   9.971(3)
_cell_length_c                   9.584(4)
_cell_volume                     534.8(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    14.0
_exptl_crystal_density_diffrn    4.863
_exptl_crystal_F_000             700
_refine_ls_number_reflns         2426
_refine_ls_R_factor_gt           0.052
_cod_data_source_file            Z-Anorg-Allg-Chem-1982-491-137-144.cif
_cod_data_source_block           BaZnFeF7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1546018
Ordered vacancy distribution in 2/1 mullite: a superspace model
Klar, Paul B.; de la Pinta, Noelia; Lopez, Gabriel A.; Etxebarria, Iñigo; Breczewski, Tomasz; Madariaga, Gotzon; Acta Crystallographica Section B 73 (2017) –; doi:10.1107/S2052520617001652

data_2108043
_publ_section_title
;
 Ordered vacancy distribution in 2/1 mullite: a superspace model
;
_journal_coeditor_code           DQ5021SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520617001652
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety
'(Al2 O8),(Si0.8 O0.4),(Al0.4 Si0.4 O0.4),(Al2.4 O0.8)'
_chemical_formula_sum            'Al4.8 O9.6 Si1.2'
_chemical_name_common            '2/1 Mullite'
_space_group_IT_number           36
_space_group_name_H-M_alt        'B b 21 m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'B -2 -2b'
_symmetry_space_group_name_H-M   'B b 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   75.8170(6)
_cell_length_b                   7.6752(7)
_cell_length_c                   5.7686(3)
_cell_volume                     3356.8(4)
_cod_data_source_file            dq5021sup1.cif
_cod_data_source_block           II
_cod_database_code               2108043
Sodium Iron(II) Pyrosilicate Na2Fe2Si2O7: A Potential Cathode Material in the Na2O-FeO-SiO2 System
Panigrahi, Abhishek; Nishimura, Shin-ichi; Shimada, Tatau; Watanabe, Eriko; Zhao, Wenwen; Oyama, Gosuke; Yamada, Atsuo; Chemistry of Materials  (2017) –; doi:10.1021/acs.chemmater.7b00764

data_4002761
_publ_section_title
;
 Sodium Iron(II) Pyrosilicate Na2Fe2Si2O7: A Potential Cathode Material in
 the Na2O-FeO-SiO2 System
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.7b00764
_journal_year                    2017
_chemical_formula_sum            'Fe2 Na2 O7 Si2'
_chemical_formula_weight         325.83634
_chemical_name_mineral           Na2Fe2Si2O7
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.9854(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.07499(8)
_cell_length_b                   12.91082(12)
_cell_length_c                   5.48835(4)
_cell_measurement_temperature    300
_cell_volume                     642.660(9)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  BL-4B2
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.195664
_exptl_crystal_density_diffrn    3.36765(5)
_pd_char_colour                  grey
_pd_proc_ls_prof_wR_factor       0.0565
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_number_parameters     117
_refine_ls_R_I_factor            1.93
_cod_data_source_file            cm7b00764_si_002.cif
_cod_data_source_block           topas
_cod_original_cell_volume        642.660(10)
_cod_database_code               4002761
Compounds with perovskire-type slabs. V. A high-temperature modification of La2Ti2O7
Ishizawa, N.; Marumo, F.; Iwai, S.; Kimura, M.; Kawamura, T.; Acta Crystallographica, Section B 38 (1982) 368–372; doi:10.1107/S0567740882002994

data_2108044
_publ_section_title
;
 Compounds with perovskire-type slabs. V. A high-temperature modification
 of La2Ti2O7
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              368
_journal_page_last               372
_journal_paper_doi               10.1107/S0567740882002994
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'La2 O7 Ti2'
_chemical_formula_weight         485.54
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   3.954(2)
_cell_length_b                   25.952(8)
_cell_length_c                   5.607(2)
_cell_volume                     575.4(4)
_diffrn_ambient_temperature      1173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    17.204
_exptl_crystal_density_diffrn    5.605
_exptl_crystal_F_000             856
_refine_ls_number_reflns         766
_refine_ls_R_factor_gt           0.066
_cod_data_source_file            Acta-Cryst-1982-B38-368-372.cif
_cod_data_source_block           La2Ti2O7
_cod_database_code               2108044
Rietveld crystal structure refinement from high temperature neutron powder diffraction data for the polymorphs of dicalcium silicate
Mumme, W.G.; Cranswick, L.; Chakoumakos, B.; Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-) 170 (1996) 171–188; doi:

data_1546025
_publ_section_title
;
 Rietveld crystal structure refinement from high temperature neutron
 powder diffraction data for the polymorphs of dicalcium silicate
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_page_first              171
_journal_page_last               188
_journal_volume                  170
_journal_year                    1996
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_systematic        'gamma dicalcium silicate'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0762
_cell_length_b                   11.2136
_cell_length_c                   6.7583
_cell_volume                     384.699
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Mumme_NJMIAK_1996_1.cif
_cod_data_source_block           Ca2O4Si1_gamma
_cod_original_cell_volume        384.6992
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               1546025
Rietveld crystal structure refinement from high temperature neutron powder diffraction data for the polymorphs of dicalcium silicate
Mumme, W.G.; Cranswick, L.; Chakoumakos, B.; Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-) 170 (1996) 171–188; doi:

data_1546026
_publ_section_title
;
 Rietveld crystal structure refinement from high temperature neutron
 powder diffraction data for the polymorphs of dicalcium silicate
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_page_first              171
_journal_page_last               188
_journal_volume                  170
_journal_year                    1996
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_systematic        'alpha1L dicalcium silicate'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   20.5266
_cell_length_b                   9.4963
_cell_length_c                   5.5897
_cell_volume                     1089.582
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Mumme_NJMIAK_1996_3.cif
_cod_data_source_block           Ca2O4Si1_alpha1L
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               1546026
Rietveld crystal structure refinement from high temperature neutron powder diffraction data for the polymorphs of dicalcium silicate
Mumme, W.G.; Cranswick, L.; Chakoumakos, B.; Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-) 170 (1996) 171–188; doi:

data_1546027
_publ_section_title
;
 Rietveld crystal structure refinement from high temperature neutron
 powder diffraction data for the polymorphs of dicalcium silicate
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_page_first              171
_journal_page_last               188
_journal_volume                  170
_journal_year                    1996
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_systematic        'alpha1H dicalcium silicate'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8709
_cell_length_b                   5.601
_cell_length_c                   9.5563
_cell_volume                     367.764
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Mumme_NJMIAK_1996_4.cif
_cod_data_source_block           Ca2O4Si1_alphaH
_cod_original_cell_volume        367.7638
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               1546027
Rietveld crystal structure refinement from high temperature neutron powder diffraction data for the polymorphs of dicalcium silicate
Mumme, W.G.; Cranswick, L.; Chakoumakos, B.; Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-) 170 (1996) 171–188; doi:

data_1546028
_publ_section_title
;
 Rietveld crystal structure refinement from high temperature neutron
 powder diffraction data for the polymorphs of dicalcium silicate
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_page_first              171
_journal_page_last               188
_journal_volume                  170
_journal_year                    1996
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_systematic        'alpha dicalcium silicate'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.532
_cell_length_b                   5.532
_cell_length_c                   7.327
_cell_volume                     194.187
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Mumme_NJMIAK_1996_5.cif
_cod_data_source_block           Ca2O4Si1_alpha
_cod_original_cell_volume        194.1875
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               1546028
Structure and luminescence of the alpha-LnNb2O9-type rare earth niobates
Torardi, C. C.; Brixner, L. H.; Foris, C. M.; Journal of Solid State Chemistry 58 (1985) 204–210; doi:10.1016/0022-4596(85)90236-1

data_1546029
_publ_section_title
;
 Structure and luminescence of the alpha-LnNb2O9-type rare earth niobates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              204
_journal_page_last               210
_journal_paper_doi               10.1016/0022-4596(85)90236-1
_journal_volume                  58
_journal_year                    1985
_chemical_formula_sum            'Nb3 O9 Pr'
_chemical_formula_weight         563.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 92.21(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.3784(6)
_cell_length_b                   7.602(2)
_cell_length_c                   16.344(2)
_cell_volume                     667.8(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.98
_exptl_crystal_density_diffrn    5.606
_exptl_crystal_F_000             1016
_refine_ls_number_reflns         1615
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            JSSC-1985-58-204-210.cif
_cod_data_source_block           alpha-PrNb3O9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1546029
Structural and magnetic properties of KPbCr2F9
Vlasse, M.; Chaminade, J. P.; Dance, J. M.; Saux, M.; Hagenmuller, P.; Journal of Solid State Chemistry 41 (1982) 272–276; doi:10.1016/0022-4596(82)90146-3

data_1546030
_publ_section_title
;
 Structural and magnetic properties of KPbCr2F9
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              272
_journal_page_last               276
_journal_paper_doi               10.1016/0022-4596(82)90146-3
_journal_volume                  41
_journal_year                    1982
_chemical_formula_sum            'Cr2 F9 K Pb'
_chemical_formula_weight         521.276
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.812(5)
_cell_length_b                   5.412(3)
_cell_length_c                   13.93(1)
_cell_volume                     739.7(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70942
_exptl_absorpt_coefficient_mu    25.971
_exptl_crystal_density_diffrn    4.679
_exptl_crystal_density_meas      4.680
_exptl_crystal_F_000             920
_refine_ls_number_reflns         1285
_refine_ls_R_factor_gt           0.041
_cod_data_source_file            JSSC-1982-41-272-276.cif
_cod_data_source_block           KPbCr2F9
_cod_database_code               1546030
Structure of new perovskite-related compounds, LiCuM3O9 (M = Nb, Ta)
Mineo Sato; Yoshiki Hama; Journal of Materials Chemistry 3 (1993) 233–236; doi:10.1039/JM9930300233

data_7228257
_publ_section_title
;
 Structure of new perovskite-related compounds, LiCuM3O9 (M = Nb, Ta)
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              233
_journal_page_last               236
_journal_paper_doi               10.1039/JM9930300233
_journal_volume                  3
_journal_year                    1993
_chemical_formula_sum            'Cu2.667 Li2.667 Nb8 O24'
_chemical_formula_weight         1315.22
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   7.5286(1)
_cell_length_b                   7.5286(1)
_cell_length_c                   7.5286(1)
_cell_volume                     426.720(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54185
_exptl_absorpt_coefficient_mu    46.939
_exptl_crystal_density_diffrn    5.117
_exptl_crystal_F_000             605
_pd_proc_ls_prof_R_factor        0.0746
_pd_proc_ls_prof_wR_factor       0.0458
_refine_ls_number_reflns         140
_refine_ls_R_Fsqd_factor         0.0271
_refine_ls_R_I_factor            0.0308
_cod_data_source_file            J-Mater-Chem-1993-3-233-236-1.cif
_cod_data_source_block           LiCuNb3O9
_cod_original_cell_volume        426.720(17)
_cod_database_code               7228257
Structure of new perovskite-related compounds, LiCuM3O9 (M = Nb, Ta)
Mineo Sato; Yoshiki Hama; Journal of Materials Chemistry 3 (1993) 233–236; doi:10.1039/JM9930300233

data_7228258
_publ_section_title
;
 Structure of new perovskite-related compounds, LiCuM3O9 (M = Nb, Ta)
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              233
_journal_page_last               236
_journal_paper_doi               10.1039/JM9930300233
_journal_volume                  3
_journal_year                    1993
_chemical_formula_sum            'Cu2.667 Li2.667 O24 Ta8'
_chemical_formula_weight         2019.56
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   7.5178(1)
_cell_length_b                   7.5178(1)
_cell_length_c                   7.5178(1)
_cell_volume                     424.886(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54185
_exptl_absorpt_coefficient_mu    96.472
_exptl_crystal_density_diffrn    7.892
_exptl_crystal_F_000             861
_pd_proc_ls_prof_R_factor        0.0782
_pd_proc_ls_prof_wR_factor       0.0484
_refine_ls_number_reflns         140
_refine_ls_R_Fsqd_factor         0.0328
_refine_ls_R_I_factor            0.0223
_cod_data_source_file            J-Mater-Chem-1993-3-233-236-2.cif
_cod_data_source_block           LiCuTa3O9
_cod_original_cell_volume        424.90
_cod_original_formula_sum        'Cu2.667 Li2.667 Ta8 O24'
_cod_database_code               7228258
The crystal structure of iron(II) tetrametaphosphate, Fe2P4O12
Nord, Anders G.; Ericsson, T.; Werner, Per-Erik; Zeitschrift fur Kristallographie 192 (1990) 83–90; doi:10.1524/zkri.1990.192.14.83

data_8104526
_publ_section_title
;
 The crystal structure of iron(II) tetrametaphosphate, Fe2P4O12
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              83
_journal_page_last               90
_journal_paper_doi               10.1524/zkri.1990.192.14.83
_journal_volume                  192
_journal_year                    1990
_chemical_formula_sum            'Fe2 O12 P4'
_chemical_formula_weight         427.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.77(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.942(2)
_cell_length_b                   8.370(2)
_cell_length_c                   9.936(2)
_cell_volume                     870.6(3)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.464
_exptl_crystal_density_diffrn    3.262
_pd_proc_ls_prof_R_factor        0.049
_pd_proc_ls_prof_wR_factor       0.066
_refine_ls_number_reflns         462
_refine_ls_R_Fsqd_factor         0.046
_cod_data_source_file            Zeit-Krist-1990-192-83-90.cif
_cod_data_source_block           Fe2P4O12
_cod_original_cell_volume        870.6(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8104526
Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
Rodríguez-Hernández, P.; López-Solano, J.; Radescu, S.; Mujica, A.; Muñoz, A.; Errandonea, D.; Pellicer-Porres, J.; Segura, A.; Ferrer-Roca, Ch.; Manjón, F. J.; Kumard, R. S.; Tschaunerd, O.; Aquilantie, G.; Journal of Physics and Chemistry of Solids 67 (2006) 2164–2171; doi:10.1016/j.jpcs.2006.05.011

data_1546034
_publ_section_title
;
 Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
;
_journal_issue                   9-10
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              2164
_journal_page_last               2171
_journal_paper_doi               10.1016/j.jpcs.2006.05.011
_journal_volume                  67
_journal_year                    2006
_chemical_formula_sum            'Ca O4 W'
_chemical_name_mineral           Scheelite
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.205(5)
_cell_length_b                   5.205(5)
_cell_length_c                   11.275(7)
_cell_measurement_pressure       1.4e6
_diffrn_ambient_pressure         1.4e6
_cod_struct_determination_method 'powder diffraction'
_cod_database_code               1546034