LMucko/crystallography-open-database huggingface dataset:
A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500055
_publ_section_title
;
 A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et
 al., J. Mater Chem. 1995, 5, 1177-1182
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Solid state synthesis
traces of MgO as impurity
;
_chemical_formula_sum            'Li3 Mg2 Nb O6'
_chemical_formula_weight         258.336
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   8.55816(12)
_cell_length_b                   5.90289(9)
_cell_length_c                   17.7437(3)
_cell_measurement_temperature    295
_cell_volume                     896.37(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    24.473
_exptl_crystal_density_diffrn    3.838
_exptl_crystal_F_000             979
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        6251
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        129.8149
_pd_proc_2theta_range_min        4.8149
_pd_proc_ls_prof_R_factor        7.5043
_pd_proc_ls_prof_wR_expected     3.0030
_pd_proc_ls_prof_wR_factor       10.5461
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     69
_refine_ls_number_reflns         396
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.6603
_cod_data_source_file            Li3Mg2NbO6-RX.cif
_cod_data_source_block           Li3Mg2NbO6-RX
_cod_original_cell_volume        896.38(2)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               3500055
_pd_proc_ls_prof_cr_factor       11.8651
_pd_proc_ls_prof_cwr_factor      14.4032
_pd_proc_ls_prof_cwr_expected    4.1013
_pd_proc_ls_prof_chi2            12.3334
_pd_proc_ls_prof_echi2           14.1791
The structural study on Fe-pumpellyite: An application of Weissenberg technique combined with a synchrotron radiation and an imaging plate
Ohkawa, M.; Takeno, S.; Yoshiasa, A.; Ohsumi, K.; Mineralogical Journal 21 (1999) 151–156; doi:

data_1544725
_publ_section_title
;
 The structural study on Fe-pumpellyite: An application of Weissenberg
 technique combined with a synchrotron radiation and an imaging plate
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              151
_journal_page_last               156
_journal_volume                  21
_journal_year                    1999
_chemical_formula_sum            'Al8.73 Ca7.65 Fe2.39 Mg0.83 O56 Si12.37'
_chemical_name_common            Ca7.65(Al2.2Mg0.84Fe0.96)(Al6.53Fe1.43)Si12O56
_chemical_name_mineral           Fe-pumpellyite
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-A 2y'
_space_group_name_H-M_alt        'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.884(3)
_cell_length_b                   5.899(4)
_cell_length_c                   19.292(6)
_cell_volume                     1002.4(8)
_cod_data_source_file            Fe-pumpellyite.cif
_cod_data_source_block           Fe-pumpellyite
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_sg_symbol_H-M      'A 2/m'
_cod_original_formula_sum        'Ca7.65 Al8.73 Mg0.83 Fe2.39 Si12.37 O56'
_cod_database_code               1544725
The crystal structure refinements of the strontium and barium orthophosphates
Sugiyama, K.; Tokonami, M.; Mineralogical Journal 15 (1990) 141–146; doi:

data_1544726
_publ_section_title
;
 The crystal structure refinements of the strontium and barium
 orthophosphates
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              141
_journal_page_last               146
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum            'Ba3 O8 P2'
_chemical_name_common            Ba3(PO4)2
_chemical_name_mineral           Ba3(PO4)2
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.6038(7)
_cell_length_b                   5.6038(7)
_cell_length_c                   21.000(5)
_cell_volume                     571.10(17)
_cod_data_source_file            Ba3PO42.cif
_cod_data_source_block           Ba3(PO4)2
_cod_depositor_comments
'Atoms in M sites are Ba, not Sr. I corrected them.'
_cod_original_formula_sum        'Ba3 P2 O8'
_cod_database_code               1544726
The crystal structure refinements of the strontium and barium orthophosphates
Sugiyama, K.; Tokonami, M.; Mineralogical Journal 15 (1990) 141–146; doi:10.2465/minerj.15.141

data_1544727
_publ_section_title
;
 The crystal structure refinements of the strontium and barium
 orthophosphates
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              141
_journal_page_last               146
_journal_paper_doi               10.2465/minerj.15.141
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum            'O8 P2 Sr3'
_chemical_name_common            Sr3(PO4)2
_chemical_name_mineral           Sr3(PO4)2
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.3901(8)
_cell_length_b                   5.3901(8)
_cell_length_c                   19.785(5)
_cell_volume                     497.81(16)
_cod_data_source_file            Sr3PO42.cif
_cod_data_source_block           Sr3(PO4)2
_cod_original_formula_sum        'Sr3 P2 O8'
_cod_database_code               1544727
Ab initio structure determination using conventional X-ray powder diffraction – the crystal structure of [Co(NH~3~)~5~Br]Br~2~
Wu, H. X.; Ma, L. D.; Sun, J.; Kong, X. F.; Acta Chimica Sinica 56 (1998) 1184–1191; doi:

data_1544728
_publ_section_title
;
 Ab initio structure determination using conventional X-ray powder
 diffraction -- the crystal structure of [Co(NH~3~)~5~Br]Br~2~
;
_journal_name_full               'Acta Chimica Sinica'
_journal_page_first              1184
_journal_page_last               1191
_journal_volume                  56
_journal_year                    1998
_chemical_formula_sum            'Br3 Co H15 N5'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.679(6)
_cell_length_b                   10.706(4)
_cell_length_c                   6.944(6)
_cell_volume                     1016(1)
_refine_ls_R_factor_all          0.028
_refine_ls_wR_factor_all         0.037
_cod_struct_determination_method 'single crystal'
_cod_database_code               1544728
Synthesis and crystal structdures of compounds in the system Ba2TiGe2O8-Ba2TiSi2O8 :Sample at 890 C
Iijima, K.; Marumo, F.; Kimura, M.; Kawamura, T.; Mineralogical Journal 11 (1982) 107–118; doi:

data_1544729
_publ_section_title
;
 Synthesis and crystal structdures of compounds in the system
 Ba2TiGe2O8-Ba2TiSi2O8 :Sample at 890 C
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              107
_journal_page_last               118
_journal_volume                  11
_journal_year                    1982
_chemical_formula_sum            'Ba2 Ge0.5 O8 Si1.5 Ti'
_chemical_name_common            Ba2Ti(Ge0.25Si0.75)2O8
_chemical_name_mineral           'Ba2Ti(Ge0.25Si0.75)2O8 at 890 C'
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.770(1)
_cell_length_b                   8.770(1)
_cell_length_c                   5.433(1)
_cell_volume                     417.87(10)
_cod_data_source_file            Ba2TiGe2O8-at-890C.cif
_cod_data_source_block           Ba2TiGe2O8@890C
_cod_original_formula_sum        'Ba2 Ti Ge0.5 Si1.5 O8'
_cod_database_code               1544729
Synthesis and crystal structdures of compounds in the system Ba2TiGe2O8-Ba2TiSi2O8
Iijima, K.; Marumo, F.; Kimura, M.; Kawamura, T.; Mineralogical Journal 11 (1982) 107–118; doi:

data_1544730
_publ_section_title
;
 Synthesis and crystal structdures of compounds in the system
 Ba2TiGe2O8-Ba2TiSi2O8
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              107
_journal_page_last               118
_journal_volume                  11
_journal_year                    1982
_chemical_formula_sum            'Ba2 Ge0.5 O8 Si1.5 Ti'
_chemical_name_common            Ba2Ti(Ge0.25Si0.75)2O8
_chemical_name_mineral           Ba2Ti(Ge0.25Si0.75)2O8
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.583(1)
_cell_length_b                   8.583(1)
_cell_length_c                   5.268(1)
_cell_volume                     388.08(10)
_cod_data_source_file            Ba2TiGe0.5Si1.5O8.cif
_cod_data_source_block           Ba2TiGe0.5Si1.5O8
_cod_original_formula_sum        'Ba2 Ti Ge0.5 Si1.5 O8'
_cod_database_code               1544730
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 1 bar
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1544731
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 1 bar
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 1bar'
_space_group_IT_number           136
_diffrn_ambient_pressure         100
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1797(2)
_cell_length_b                   4.1797(2)
_cell_length_c                   2.6669(1)
_cell_volume                     46.590(4)
_cod_data_source_file            stishovite-1bar.cif
_cod_data_source_block           stishovite_at_1bar
_cod_original_formula_sum        'Si O2'
_cod_database_code               1544731
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 0.95 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1544732
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 0.95 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 0.95 GPa'
_space_group_IT_number           136
_diffrn_ambient_pressure         9.5E+5
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1738(6)
_cell_length_b                   4.1738(6)
_cell_length_c                   2.6663(5)
_cell_volume                     46.449(13)
_cod_data_source_file            stishovite-0.95GPa.cif
_cod_data_source_block           stishovite_at_0.95GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1544732
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 1.99 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1544733
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 1.99 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 1.99 GPa'
_space_group_IT_number           136
_diffrn_ambient_pressure         1.99E+6
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1693(7)
_cell_length_b                   4.1693(7)
_cell_length_c                   2.6652(6)
_cell_volume                     46.329(15)
_cod_data_source_file            stishovite-1.99GPa.cif
_cod_data_source_block           stishovite_at_1.99GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1544733
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 2.96 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1544734
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 2.96 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 2.96 GPa'
_space_group_IT_number           136
_diffrn_ambient_pressure         2.96E+6
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1642(6)
_cell_length_b                   4.1642(6)
_cell_length_c                   2.6636(6)
_cell_volume                     46.188(14)
_cod_data_source_file            stishovite-2.96GPa.cif
_cod_data_source_block           stishovite_at_2.96GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1544734
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 4.55 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1544735
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 4.55 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 4.55 GPa'
_space_group_IT_number           136
_diffrn_ambient_pressure         4.55E+6
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1564(6)
_cell_length_b                   4.1564(6)
_cell_length_c                   2.6602(5)
_cell_volume                     45.957(13)
_cod_data_source_file            stishovite-4.55GPa.cif
_cod_data_source_block           stishovite_at_4.55GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1544735
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 5.17 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1544736
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 5.17 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 5.17 GPa'
_space_group_IT_number           136
_diffrn_ambient_pressure         5.17E+6
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.152(1)
_cell_length_b                   4.152(1)
_cell_length_c                   2.6590(9)
_cell_volume                     45.84(2)
_cod_data_source_file            stishovite-5.17GPa.cif
_cod_data_source_block           stishovite_at_5.17GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1544736
Structural behaviour of NiS2 up to 54 kbar :Sample at 1 atm
Fujii, T.; Tanaka, K.; Marumo, F.; Noda, Y.; Mineralogical Journal 13 (1987) 448–454; doi:

data_1544738
_publ_section_title
;
 Structural behaviour of NiS2 up to 54 kbar :Sample at 1 atm
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              448
_journal_page_last               454
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'Ni S2'
_chemical_name_common            NiS2
_chemical_name_mineral           'NiS2 at 1 atm'
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6845(4)
_cell_length_b                   5.6845(4)
_cell_length_c                   5.6845(4)
_cell_volume                     183.69(2)
_cod_data_source_file            NiS2-1atm.cif
_cod_data_source_block           NiS2-1atm
_cod_database_code               1544738
Structural behaviour of NiS2 up to 54 kbar :Sample at 32 kbar
Fujii, T.; Tanaka, K.; Marumo, F.; Noda, Y.; Mineralogical Journal 13 (1987) 448–454; doi:

data_1544739
_publ_section_title
;
 Structural behaviour of NiS2 up to 54 kbar :Sample at 32 kbar
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              448
_journal_page_last               454
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'Ni S2'
_chemical_name_common            NiS2
_chemical_name_mineral           'NiS2 at 32 kbar'
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6196(6)
_cell_length_b                   5.6196(6)
_cell_length_c                   5.6196(6)
_cell_volume                     177.47(3)
_cod_data_source_file            NiS2-32kb.cif
_cod_data_source_block           NiS2-32kbar
_cod_database_code               1544739
Structural behaviour of NiS2 up to 54 kbar :Sample at 49 kbar
Fujii, T.; Tanaka, K.; Marumo, F.; Noda, Y.; Mineralogical Journal 13 (1987) 448–454; doi:

data_1544740
_publ_section_title
;
 Structural behaviour of NiS2 up to 54 kbar :Sample at 49 kbar
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              448
_journal_page_last               454
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'Ni S2'
_chemical_name_common            NiS2
_chemical_name_mineral           'NiS2 at 49 kbar'
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5852(4)
_cell_length_b                   5.5852(4)
_cell_length_c                   5.5852(4)
_cell_volume                     174.23(2)
_cod_data_source_file            NiS2-49kb.cif
_cod_data_source_block           NiS2-49kbar
_cod_database_code               1544740
Structural behaviour of NiS2 up to 54 kbar :Sample at 54 kbar
Fujii, T.; Tanaka, K.; Marumo, F.; Noda, Y.; Mineralogical Journal 13 (1987) 448–454; doi:

data_1544741
_publ_section_title
;
 Structural behaviour of NiS2 up to 54 kbar :Sample at 54 kbar
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              448
_journal_page_last               454
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'Ni S2'
_chemical_name_common            NiS2
_chemical_name_mineral           'NiS2 at 54 kbar'
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5745(4)
_cell_length_b                   5.5745(4)
_cell_length_c                   5.5745(4)
_cell_volume                     173.23(2)
_cod_data_source_file            NiS2-54kb.cif
_cod_data_source_block           NiS2-54kbar
_cod_database_code               1544741