LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of guanidinium <small>L</small>-monohydrogentartrate: encapsulation of an optically nonlinear octupolar cation
Zyss, J.; Pecaut, J.; Levy, J. P.; Masse, R.; Acta Crystallographica Section B 49 (1993) 334–342; doi:10.1107/S0108768192008395

data_2100933
_publ_section_title
;
 Synthesis and crystal structure of guanidinium
 <small>L</small>-monohydrogentartrate: encapsulation of an optically
 nonlinear octupolar cation
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              334
_journal_page_last               342
_journal_paper_doi               10.1107/S0108768192008395
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C4 H5 O6,C1 H6 N3'
_chemical_formula_sum            'C5 H11 N3 O6'
_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                   11.347(2)
_cell_length_b                   11.162(2)
_cell_length_c                   6.668(2)
_cell_volume                     844.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.1624
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             440
_cod_data_source_file            pa0280.cif
_cod_data_source_block           pa0280a
_cod_original_cell_volume        844.5(5)
_cod_database_code               2100933
Structure of bis(2-amino-5-nitropyridinium) dichromate as a step towards the design of efficient organic–inorganic non-linear optical crystals
Pecaut, J.; Masse, R.; Acta Crystallographica Section B 49 (1993) 277–282; doi:10.1107/S0108768192008553

data_2100934
_publ_section_title
;
 Structure of bis(2-amino-5-nitropyridinium) dichromate as a step
 towards the design of efficient organic--inorganic non-linear optical
 crystals
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              277
_journal_page_last               282
_journal_paper_doi               10.1107/S0108768192008553
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H12 N6 O4,Cr2 O7'
_chemical_formula_sum            'C10 H12 Cr2 N6 O11'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.454(6)
_cell_length_b                   15.129(2)
_cell_length_c                   5.189(2)
_cell_volume                     1762.7(9)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.55941
_exptl_absorpt_coefficient_mu    0.6589
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             1000
_cod_data_source_file            pa0281.cif
_cod_data_source_block           pa0281a
_cod_original_cell_volume        1762.9(8)
_cod_original_sg_symbol_H-M      P21nb
_cod_database_code               2100934
Structure of <i>N</i>-(dichlorophosphinoyl)phosphorimidic trichloride, Cl~3~PNP(O)Cl~2~, at 100 K
Belaj, F.; Acta Crystallographica Section B 49 (1993) 254–258; doi:10.1107/S0108768192009406

data_2100935
_publ_section_title
;
 Structure of <i>N</i>-(dichlorophosphinoyl)phosphorimidic trichloride,
 Cl~3~PNP(O)Cl~2~, at 100 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              254
_journal_page_last               258
_journal_paper_doi               10.1107/S0108768192009406
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cl5 N O P2'
_chemical_formula_weight         269.22
_symmetry_cell_setting           monoclinic
_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                 110.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.573(5)
_cell_length_b                   19.183(4)
_cell_length_c                   14.985(4)
_cell_volume                     3393.2(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.02
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_F_000             2080
_cod_data_source_file            se0101.cif
_cod_data_source_block           se0101a
_cod_original_cell_volume        3393.0(10)
_cod_database_code               2100935
The modulated structure of synthetic Co-åkermanite, Ca~2~CoSi~2~O~7~
Hagiya, K.; Ohmasa, M.; Iishi, K.; Acta Crystallographica Section B 49 (1993) 172–179; doi:10.1107/S0108768192008048

data_2100936
_publ_section_title
;
 The modulated structure of synthetic Co-\%akermanite, Ca~2~CoSi~2~O~7~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              172
_journal_page_last               179
_journal_paper_doi               10.1107/S0108768192008048
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ca2 Co O7 Si2'
_chemical_formula_weight         307.26
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8417(6)
_cell_length_b                   7.8417(6)
_cell_length_c                   5.0249(3)
_cell_volume                     308.99(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.77
_exptl_crystal_density_diffrn    3.302
_exptl_crystal_F_000             302
_cod_data_source_file            st0589.cif
_cod_data_source_block           st0589a
_cod_original_cell_volume        308.99
_cod_original_formula_sum        'Ca2 Co1 O7 Si2'
_cod_database_code               2100936
Ionic distribution in the solid-state laser material Na^+^/Nd^3+^ β<i>''</i>-alumina
Wolf, M.; Thomas, J. O.; Acta Crystallographica Section B 49 (1993) 491–496; doi:10.1107/S0108768193000916

data_2100937
_publ_section_title
;
 Ionic distribution in the solid-state laser material Na^+^/Nd^3+^
 \b<i>''</i>-alumina
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              491
_journal_page_last               496
_journal_paper_doi               10.1107/S0108768193000916
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al10 Mg Na Nd O17'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.627(3)
_cell_length_b                   5.627(3)
_cell_length_c                   33.390(10)
_cell_volume                     915.6(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    3.43
_cod_data_source_file            ab0294.cif
_cod_data_source_block           ab0294a
_cod_original_cell_volume        915.5
_cod_original_sg_symbol_H-M      'R -3 m {hexagonal axes}'
_cod_original_formula_sum        'Al10 Mg1 Na1 Nd1 O17'
_cod_database_code               2100937
Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43
Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.; Acta Crystallographica Section B 49 (1993) 413–420; doi:10.1107/S0108768192009005

data_2100938
_publ_section_title
;
 Structure determination from small crystals of two aluminophosphates
 CrAPO-14 and SAPO-43
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              413
_journal_page_last               420
_journal_paper_doi               10.1107/S0108768192009005
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C3 H11 Al3.96 Cr0.04 N1 O17 P4,H2 O1'
_chemical_formula_sum            'C3 H13 Al3.96 Cr0.04 N O18 P4'
_chemical_formula_weight         583.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.161(8)
_cell_angle_beta                 74.675(8)
_cell_angle_gamma                88.974(8)
_cell_formula_units_Z            2
_cell_length_a                   9.6680(10)
_cell_length_b                   9.6572(8)
_cell_length_c                   10.6230(10)
_cell_volume                     918.67(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    6.83
_exptl_crystal_density_diffrn    2.1
_exptl_crystal_F_000             588
_cod_data_source_file            al0541.cif
_cod_data_source_block           al0541a
_cod_original_cell_volume        918.7
_cod_original_formula_sum        'C3 H13 Al3.96 Cr0.04 N1 O18 P4'
_cod_database_code               2100938
Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43
Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.; Acta Crystallographica Section B 49 (1993) 413–420; doi:10.1107/S0108768192009005

data_2100939
_publ_section_title
;
 Structure determination from small crystals of two aluminophosphates
 CrAPO-14 and SAPO-43
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              413
_journal_page_last               420
_journal_paper_doi               10.1107/S0108768192009005
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C3 H11 Al3.96 Cr0.04 N1 O17 P4,H2 O1'
_chemical_formula_sum            'C3 H13 Al3.96 Cr0.04 N O18 P4'
_chemical_formula_weight         583.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.159(6)
_cell_angle_beta                 74.714(10)
_cell_angle_gamma                88.955(9)
_cell_formula_units_Z            2
_cell_length_a                   9.6455(13)
_cell_length_b                   9.6406(17)
_cell_length_c                   10.599(3)
_cell_volume                     913.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.634
_exptl_crystal_density_diffrn    2.1
_exptl_crystal_F_000             588
_cod_data_source_file            al0541.cif
_cod_data_source_block           al0541b
_cod_original_cell_volume        913.1
_cod_original_formula_sum        'C3 H13 Al3.96 Cr0.04 N1 O18 P4'
_cod_database_code               2100939
Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43
Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.; Acta Crystallographica Section B 49 (1993) 413–420; doi:10.1107/S0108768192009005

data_2100940
_publ_section_title
;
 Structure determination from small crystals of two aluminophosphates
 CrAPO-14 and SAPO-43
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              413
_journal_page_last               420
_journal_paper_doi               10.1107/S0108768192009005
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 H10 Al2 N O8 P2'
_chemical_formula_weight         304.02
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d {origin @ -1 @ d d d}'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.158(2)
_cell_length_b                   14.4410(10)
_cell_length_c                   10.062(2)
_cell_volume                     2057.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    5.94
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_F_000             1240
_cod_data_source_file            al0541.cif
_cod_data_source_block           al0541c
_cod_original_cell_volume        2057.3
_cod_original_formula_sum        'C3 H10 Al2 N1 O8 P2'
_cod_database_code               2100940
Structure determination from small crystals of two aluminophosphates CrAPO-14 and SAPO-43
Helliwell, M.; Kaucic, V.; Cheetham, G. M. T.; Harding, M. M.; Kariuki, B. M.; Rizkallah, P. J.; Acta Crystallographica Section B 49 (1993) 413–420; doi:10.1107/S0108768192009005

data_2100941
_publ_section_title
;
 Structure determination from small crystals of two aluminophosphates
 CrAPO-14 and SAPO-43
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              413
_journal_page_last               420
_journal_paper_doi               10.1107/S0108768192009005
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 H10 Al2 N O8 P2'
_chemical_formula_weight         304.02
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d {origin @ -1 @ d d d}'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.052(5)
_cell_length_b                   14.360(5)
_cell_length_c                   10.012(3)
_cell_volume                     2020.3(12)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895(5)
_exptl_absorpt_coefficient_mu    1.12
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_F_000             620
_cod_data_source_file            al0541.cif
_cod_data_source_block           al0541d
_cod_original_cell_volume        2020.3
_cod_original_formula_sum        'C3 H10 Al2 N1 O8 P2'
_cod_database_code               2100941
Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate and prediction of a new structure
Gatehouse, B. M.; Platts, S. N.; Williams, T. B.; Acta Crystallographica Section B 49 (1993) 428–435; doi:10.1107/S010876819201320X

data_2100942
_publ_section_title
;
 Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate
 and prediction of a new structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               435
_journal_paper_doi               10.1107/S010876819201320X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'O5 S Ti'
_chemical_formula_weight         159.96
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   10.9420(10)
_cell_length_b                   5.1580(10)
_cell_length_c                   25.726(2)
_cell_volume                     1451.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.346
_exptl_crystal_density_diffrn    2.93
_exptl_crystal_density_meas      2.96
_exptl_crystal_F_000             1248
_cod_data_source_file            al0545.cif
_cod_data_source_block           al0545a
_cod_original_cell_volume        1452.0(3)
_cod_database_code               2100942
Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate and prediction of a new structure
Gatehouse, B. M.; Platts, S. N.; Williams, T. B.; Acta Crystallographica Section B 49 (1993) 428–435; doi:10.1107/S010876819201320X

data_2100943
_publ_section_title
;
 Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate
 and prediction of a new structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               435
_journal_paper_doi               10.1107/S010876819201320X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'O5 Ti S, H2 O'
_chemical_formula_sum            'H2 O6 S Ti'
_chemical_formula_weight         177.97
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.8180(10)
_cell_length_b                   5.1330(10)
_cell_length_c                   8.614(2)
_cell_volume                     434.11(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.346
_exptl_crystal_density_diffrn    2.72
_exptl_crystal_density_meas      2.71
_exptl_crystal_F_000             352
_cod_data_source_file            al0545.cif
_cod_data_source_block           al0545b
_cod_original_cell_volume        434.1(2)
_cod_original_formula_sum        'H2 O6 Ti S'
_cod_database_code               2100943
Phase transitions of the halogen-bridged <i>M</i>^II^–<i>X</i>–<i>M</i>^IV^ mixed-valence complexes [<i>M</i>(en)~2~][<i>M</i>X~2~(en)~2~](ClO~4~)~4~ (<i>M</i> = Pt,Pd; <i>X</i> = Cl, Br). Structural studies of the high- and low-temperature phases of [Pt(en)~2~][PtBr~2~(en)~2~](ClO~4~)~4~
Toriumi, K.; Yamashita, M.; Kurita, S.; Murase, I.; Ito, T.; Acta Crystallographica Section B 49 (1993) 497–506; doi:10.1107/S0108768192009480

data_2100944
_publ_section_title
;
 Phase transitions of the halogen-bridged
 <i>M</i>^II^--<i>X</i>--<i>M</i>^IV^ mixed-valence complexes
 [<i>M</i>(en)~2~][<i>M</i>X~2~(en)~2~](ClO~4~)~4~ (<i>M</i> = Pt,Pd;
 <i>X</i> = Cl, Br). Structural studies of the high- and
 low-temperature phases of [Pt(en)~2~][PtBr~2~(en)~2~](ClO~4~)~4~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              497
_journal_page_last               506
_journal_paper_doi               10.1107/S0108768192009480
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H32 Br2 Cl4 N8 O16 Pt2'
_chemical_formula_weight         1188.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.5440(10)
_cell_length_b                   10.9730(10)
_cell_length_c                   7.9720(10)
_cell_volume                     705.01(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    13.89
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_F_000             279
_cod_data_source_file            as0410.cif
_cod_data_source_block           as0410a
_cod_depositor_comments
;
 Adding the atomic displacement parameter values after consulting the original
 publication.

 Antanas Vaitkus,
 2018-01-30

 Marking atom 'Br' as being disordered around a special position with the
 occupancy of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-30
;
_cod_original_cell_volume        705.0(2)
_cod_database_code               2100944
Phase transitions of the halogen-bridged <i>M</i>^II^–<i>X</i>–<i>M</i>^IV^ mixed-valence complexes [<i>M</i>(en)~2~][<i>M</i>X~2~(en)~2~](ClO~4~)~4~ (<i>M</i> = Pt,Pd; <i>X</i> = Cl, Br). Structural studies of the high- and low-temperature phases of [Pt(en)~2~][PtBr~2~(en)~2~](ClO~4~)~4~
Toriumi, K.; Yamashita, M.; Kurita, S.; Murase, I.; Ito, T.; Acta Crystallographica Section B 49 (1993) 497–506; doi:10.1107/S0108768192009480

data_2100945
_publ_section_title
;
 Phase transitions of the halogen-bridged
 <i>M</i>^II^--<i>X</i>--<i>M</i>^IV^ mixed-valence complexes
 [<i>M</i>(en)~2~][<i>M</i>X~2~(en)~2~](ClO~4~)~4~ (<i>M</i> = Pt,Pd;
 <i>X</i> = Cl, Br). Structural studies of the high- and
 low-temperature phases of [Pt(en)~2~][PtBr~2~(en)~2~](ClO~4~)~4~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              497
_journal_page_last               506
_journal_paper_doi               10.1107/S0108768192009480
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H32 Br2 Cl4 N8 O16 Pt2'
_chemical_formula_weight         1188.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2b 2b'
_space_group_name_H-M_alt        'I c m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.563(2)
_cell_length_b                   10.939(3)
_cell_length_c                   9.664(2)
_cell_volume                     1433.8(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    13.66
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_F_000             558
_cod_data_source_file            as0410.cif
_cod_data_source_block           as0410b
_cod_depositor_comments
;
 Adding the atomic displacement parameter values after consulting the original
 publication.

 Antanas Vaitkus,
 2018-01-30

 Correcting the space group by changing it from 'I b a m' to 'I c m a' after
 consulting the original publication.

 Antanas Vaitkus,
 2018-01-30

 Marking atom disorder sites after consulting the original publication.
 Marking atom 'Br' as being disordered around a special position with the
 occupancy of 0.5. Marking atoms 'O(2)', 'O(3)' and 'O(2')', 'O(3')' as
 belonging to disorder group '1' and '2' respectively with the occupancies
 of 0.5.

 Antanas Vaitkus,
 2018-01-30
;
_cod_original_cell_volume        1433.9(5)
_cod_original_sg_symbol_Hall     '-I 2 2c'
_cod_original_sg_symbol_H-M      'I b a m'
_cod_database_code               2100945