LMucko/crystallography-open-database huggingface dataset:
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101157
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H12 N2'
_chemical_formula_weight         160.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 91.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.468(2)
_cell_length_b                   7.821(2)
_cell_length_c                   15.187(2)
_cell_volume                     886.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             344
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122i
_cod_original_cell_volume        886.9(2)
_cod_database_code               2101157
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101158
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 N2'
_chemical_formula_weight         146.2
_symmetry_cell_setting           monoclinic
_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                 98.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.100(2)
_cell_length_b                   22.385(2)
_cell_length_c                   8.747(2)
_cell_volume                     3307.1(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1248
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122j
_cod_original_cell_volume        3307.1(6)
_cod_database_code               2101158
Structure refinement of the iron‒aluminium phase with the approximate composition Fe~2~Al~5~
Burkhardt, U.; Grin, Yu.; Ellner, M.; Peters, K.; Acta Crystallographica Section B 50 (1994) 313–316; doi:10.1107/S0108768193013989

data_2101159
_publ_section_title
;
 Structure refinement of the iron--aluminium phase with the approximate
 composition Fe~2~Al~5~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              313
_journal_page_last               316
_journal_paper_doi               10.1107/S0108768193013989
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al5 Fe2'
_chemical_formula_weight         246.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6559(8)
_cell_length_b                   6.4154(6)
_cell_length_c                   4.2184(4)
_cell_volume                     207.19(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     .71073
_exptl_absorpt_coefficient_mu    8.2
_exptl_crystal_density_diffrn    3.950(10)
_exptl_crystal_density_meas      4.200(10)
_exptl_crystal_F_000             234
_cod_data_source_file            se0133.cif
_cod_data_source_block           se0133a
_cod_original_cell_volume        207.19(6)
_cod_database_code               2101159
Structure of SAPO-31 refined from single-crystal diffraction data: substitution of P by Si established by diffraction methods
Baur, W. H.; Joswig, W.; Kassner, D.; Kornatowski, J.; Finger, G.; Acta Crystallographica Section B 50 (1994) 290–294; doi:10.1107/S0108768193012625

data_2101160
_publ_section_title
;
 Structure of SAPO-31 refined from single-crystal diffraction data:
 substitution of P by Si established by diffraction methods
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              290
_journal_page_last               294
_journal_paper_doi               10.1107/S0108768193012625
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al9 O36 P8 Si'
_chemical_formula_weight         1094.71
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   20.839(2)
_cell_length_b                   20.839(2)
_cell_length_c                   5.0140(10)
_cell_volume                     1885.7(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.72
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_F_000             1123
_cod_data_source_file            sh0036.cif
_cod_data_source_block           sh0036a
_cod_original_cell_volume        1886.0(10)
_cod_original_sg_symbol_H-M      'R -3 {hexagonal axes}'
_cod_database_code               2101160
X-ray Rietveld structure determination of ammonium Rochelle salt at 120 (paraelectric phase) and 100 K (ferroelectric phase)
Brożek, Z.; Mucha, D.; Stadnicka, K.; Acta Crystallographica Section B 50 (1994) 465–472; doi:10.1107/S0108768194000479

data_2101161
_publ_section_title
;
 X-ray Rietveld structure determination of ammonium Rochelle salt at
 120 (paraelectric phase) and 100 K (ferroelectric phase)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1107/S0108768194000479
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C4 H16 N Na O10'
_chemical_formula_weight         261.16
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0762(4)
_cell_length_b                   14.3621(6)
_cell_length_c                   6.1829(2)
_cell_volume                     1072.36(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_cod_data_source_file            ab0318.cif
_cod_data_source_block           ab0318a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05
;
_cod_original_cell_volume        1072.40(10)
_cod_database_code               2101161
X-ray Rietveld structure determination of ammonium Rochelle salt at 120 (paraelectric phase) and 100 K (ferroelectric phase)
Brożek, Z.; Mucha, D.; Stadnicka, K.; Acta Crystallographica Section B 50 (1994) 465–472; doi:10.1107/S0108768194000479

data_2101162
_publ_section_title
;
 X-ray Rietveld structure determination of ammonium Rochelle salt at
 120 (paraelectric phase) and 100 K (ferroelectric phase)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1107/S0108768194000479
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C4 H16 N Na O10'
_chemical_formula_weight         261.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb (x+1/4,y,z)'
_space_group_name_H-M_alt        'P 1 21 1 (a-1/4,b,c)'
_cell_angle_alpha                90
_cell_angle_beta                 91.03920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1252(2)
_cell_length_b                   14.4144(2)
_cell_length_c                   6.19890(10)
_cell_volume                     1083.25(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_cod_data_source_file            ab0318.cif
_cod_data_source_block           ab0318b
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05

 Correcting the space group by changing it from 'P 1 21 1' to
 'P 1 21 1 (a-1/4,b,c)' after consulting the original publication.

 Antanas Vaitkus,
 2018-02-05
;
_cod_original_cell_volume        1083.20(10)
_cod_database_code               2101162
Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~ and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~
Büttner, H. G.; Kearley, G. J.; Howard, C. J.; Fillaux, F.; Acta Crystallographica Section B 50 (1994) 431–435; doi:10.1107/S0108768193013539

data_2101163
_publ_section_title
;
 Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~
 and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              431
_journal_page_last               435
_journal_paper_doi               10.1107/S0108768193013539
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H6 N6 Ni2,2(C6 D6)'
_chemical_formula_sum            'C16 H6 D12 N6 Ni2'
_chemical_formula_weight         423
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   7.2358(6)
_cell_length_b                   7.2358(6)
_cell_length_c                   8.3104(8)
_cell_volume                     435.11(7)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.884
_cod_data_source_file            al0564.cif
_cod_data_source_block           al0564a
_cod_original_cell_volume        435
_cod_database_code               2101163
Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~ and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~
Büttner, H. G.; Kearley, G. J.; Howard, C. J.; Fillaux, F.; Acta Crystallographica Section B 50 (1994) 431–435; doi:10.1107/S0108768193013539

data_2101164
_publ_section_title
;
 Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~
 and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              431
_journal_page_last               435
_journal_paper_doi               10.1107/S0108768193013539
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H6 D12 N6 Ni2'
_chemical_formula_weight         423
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   7.2196(3)
_cell_length_b                   7.2196(3)
_cell_length_c                   8.1007(5)
_cell_volume                     422.23(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.884
_cod_data_source_file            al0564.cif
_cod_data_source_block           al0564b
_cod_original_cell_volume        422
_cod_database_code               2101164
Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~ and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~
Büttner, H. G.; Kearley, G. J.; Howard, C. J.; Fillaux, F.; Acta Crystallographica Section B 50 (1994) 431–435; doi:10.1107/S0108768193013539

data_2101165
_publ_section_title
;
 Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~
 and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              431
_journal_page_last               435
_journal_paper_doi               10.1107/S0108768193013539
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H18 N6 Ni Zn'
_chemical_formula_weight         418
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   7.3294(3)
_cell_length_b                   7.3294(3)
_cell_length_c                   8.0722(4)
_cell_volume                     433.64(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.884
_cod_data_source_file            al0564.cif
_cod_data_source_block           al0564c
_cod_original_cell_volume        434
_cod_database_code               2101165
The optical activity and absolute optical chirality of NaNH~4~SO~4~.2H~2~O
Arzt, S.; Glazer, A. M.; Acta Crystallographica Section B 50 (1994) 425–431; doi:10.1107/S0108768193014569

data_2101166
_publ_section_title
;
 The optical activity and absolute optical chirality of
 NaNH~4~SO~4~.2H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              425
_journal_page_last               431
_journal_paper_doi               10.1107/S0108768193014569
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'H4 N1 Na1 O4 S1,2H2 O1'
_chemical_formula_sum            'H8 N Na O6 S'
_chemical_formula_weight         173.124
_chemical_name_mineral           Lecontite
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.2530(10)
_cell_length_b                   8.2280(10)
_cell_length_c                   12.8560(10)
_cell_volume                     661.44(14)
_database_code_amcsd             0009882
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.72
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             360
_cod_data_source_file            al0574.cif
_cod_original_formula_sum        'H8 N1 Na1 O6 S1'
_cod_database_code               2101166
Synchrotron X-ray study of the electron density in α-Fe~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica Section B 50 (1994) 435–441; doi:10.1107/S0108768194002284

data_2101167
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Fe~2~O~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              435
_journal_page_last               441
_journal_paper_doi               10.1107/S0108768194002284
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 O3'
_chemical_formula_weight         159.7
_chemical_name_mineral           Hematite
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.0355(5)
_cell_length_b                   5.0355(5)
_cell_length_c                   13.7471(7)
_cell_volume                     301.88(7)
_database_code_amcsd             0017806
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000(2)
_exptl_absorpt_coefficient_mu    13.68
_exptl_crystal_density_diffrn    5.270
_exptl_crystal_F_000             456
_cod_data_source_file            as0661.cif
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101167
Synchrotron X-ray study of the electron density in α-Fe~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica Section B 50 (1994) 435–441; doi:10.1107/S0108768194002284

data_2101168
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Fe~2~O~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              435
_journal_page_last               441
_journal_paper_doi               10.1107/S0108768194002284
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 O3'
_chemical_formula_weight         159.7
_chemical_name_mineral           Hematite
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.0355(5)
_cell_length_b                   5.0355(5)
_cell_length_c                   13.7471(7)
_cell_volume                     301.88(7)
_database_code_amcsd             0017807
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000(2)
_exptl_absorpt_coefficient_mu    13.68
_exptl_crystal_density_diffrn    5.270
_exptl_crystal_F_000             456
_cod_data_source_file            as0661.cif
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101168
Synchrotron X-ray study of the electron density in α-Fe~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica Section B 50 (1994) 435–441; doi:10.1107/S0108768194002284

data_2101169
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Fe~2~O~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              435
_journal_page_last               441
_journal_paper_doi               10.1107/S0108768194002284
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Fe2 O3'
_chemical_formula_weight         159.7
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.0355(5)
_cell_length_b                   5.0355(5)
_cell_length_c                   13.7471(7)
_cell_volume                     301.88(7)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000(2)
_exptl_absorpt_coefficient_mu    13.68
_exptl_crystal_density_diffrn    5.270
_exptl_crystal_F_000             456
_cod_data_source_file            as0661.cif
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101169
Structure determination with Laue diffraction data ‒ including refinement when anomalous scatterers are present
Dodd, I. M.; Hao, Q.; Harding, M. M.; Prince, S. M.; Acta Crystallographica Section B 50 (1994) 441–447; doi:10.1107/S0108768193014442

data_2101170
_publ_section_title
;
 Structure determination with Laue diffraction data -- including
 refinement when anomalous scatterers are present
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              441
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768193014442
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C51 H37 Au O8 Os3 P3 , P F6 , .5C6 H5 Cl'
_chemical_formula_sum            'C53 H39.5 Au Cl0.5 F6 O8 Os3 P4'
_chemical_formula_weight         1838.5
_symmetry_cell_setting           monoclinic
_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                 104.60(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.46(4)
_cell_length_b                   9.645(10)
_cell_length_c                   34.86(4)
_cell_volume                     12188(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.12
_exptl_crystal_density_diffrn    2.00
_exptl_crystal_F_000             6848
_cod_data_source_file            li0165.cif
_cod_data_source_block           li0165a
_cod_original_cell_volume        12188
_cod_database_code               2101170
Structure determination with Laue diffraction data ‒ including refinement when anomalous scatterers are present
Dodd, I. M.; Hao, Q.; Harding, M. M.; Prince, S. M.; Acta Crystallographica Section B 50 (1994) 441–447; doi:10.1107/S0108768193014442

data_2101171
_publ_section_title
;
 Structure determination with Laue diffraction data -- including
 refinement when anomalous scatterers are present
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              441
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768193014442
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H32 O6 P2 Ru'
_chemical_formula_weight         651.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.367(10)
_cell_length_b                   13.69(2)
_cell_length_c                   23.04(3)
_cell_volume                     2955(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_F_000             1336
_cod_data_source_file            li0165.cif
_cod_data_source_block           li0165b
_cod_original_cell_volume        2955
_cod_database_code               2101171