LMucko/crystallography-open-database huggingface dataset:
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100087
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C28 H16 Cl2 O2 S2, 2(C6 H6)'
_chemical_formula_sum            'C40 H28 Cl2 O2 S2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                82.91
_cell_angle_beta                 114.09
_cell_angle_gamma                93.65
_cell_formula_units_Z            1
_cell_length_a                   9.9970
_cell_length_b                   10.0920
_cell_length_c                   9.1300
_cell_volume                     834.379
_cod_data_source_file            bk0148.cif
_cod_data_source_block           TUJGUA
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100087
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100088
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C6 N6 O6 Cl8 Mo6, 2(C16 H36 N)'
_chemical_formula_sum            'C38 H72 Cl8 Mo6 N8 O6'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                61.97
_cell_angle_beta                 75.97
_cell_angle_gamma                76.53
_cell_formula_units_Z            1
_cell_length_a                   12.0060
_cell_length_b                   12.0840
_cell_length_c                   12.1430
_cell_volume                     1494.038
_cod_data_source_file            bk0148.cif
_cod_data_source_block           TULKIU
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100088
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100089
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C6 N6 Se6 Br8 Mo6, 2(C16 H36 N), 2(C3 H6 O)'
_chemical_formula_sum            'C44 H84 Br8 Mo6 N8 O2 Se6'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                78.48
_cell_angle_beta                 81.92
_cell_angle_gamma                83.11
_cell_formula_units_Z            1
_cell_length_a                   11.0140
_cell_length_b                   12.7160
_cell_length_c                   13.3230
_cell_volume                     1802.061
_cod_data_source_file            bk0148.cif
_cod_data_source_block           TULLAN
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100089
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100090
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C23 H19 N O3'
_chemical_formula_sum            'C23 H19 N O3'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                80.70
_cell_angle_beta                 73.44
_cell_angle_gamma                84.75
_cell_formula_units_Z            2
_cell_length_a                   8.0570
_cell_length_b                   9.3670
_cell_length_c                   13.2260
_cell_volume                     943.097
_cod_data_source_file            bk0148.cif
_cod_data_source_block           VIMTEQ
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100090
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100091
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C20 H29 N O4'
_chemical_formula_sum            'C20 H29 N O4'
_space_group_crystal_system      monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 119.20
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1380
_cell_length_b                   9.9980
_cell_length_c                   13.4040
_cell_volume                     2004.856
_cod_data_source_file            bk0148.cif
_cod_data_source_block           WEDSED
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'not given'
_cod_database_code               2100091
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100092
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C17 H14 N2 O3'
_chemical_formula_sum            'C17 H14 N2 O3'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                73.57
_cell_angle_beta                 82.87
_cell_angle_gamma                74.41
_cell_formula_units_Z            2
_cell_length_a                   8.1530
_cell_length_b                   8.9600
_cell_length_c                   10.4430
_cell_volume                     703.843
_cod_data_source_file            bk0148.cif
_cod_data_source_block           WEQHEF
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100092
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100093
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C10 H10 N3 I, H2 O'
_chemical_formula_sum            'C10 H12 I N3 O'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                104.20
_cell_angle_beta                 109.30
_cell_angle_gamma                89.90
_cell_formula_units_Z            2
_cell_length_a                   7.5040
_cell_length_b                   8.9590
_cell_length_c                   9.5860
_cell_volume                     587.428
_cod_data_source_file            bk0148.cif
_cod_data_source_block           WOKMUE
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100093
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100094
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C22 H32 N6 O8 S2 Cd'
_chemical_formula_sum            'C22 H32 Cd N6 O8 S2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                86.90
_cell_angle_beta                 68.26
_cell_angle_gamma                80.62
_cell_formula_units_Z            2
_cell_length_a                   11.0107
_cell_length_b                   11.2093
_cell_length_c                   11.8222
_cell_volume                     1337.188
_cod_data_source_file            bk0148.cif
_cod_data_source_block           XIWBOU
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100094
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100095
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C54 H50 N2 O10 Cu2, 2(C3 H7)N O, H2 O'
_chemical_formula_sum            'C60 H66 Cu2 N3 O12'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                95.03
_cell_angle_beta                 114.80
_cell_angle_gamma                73.58
_cell_formula_units_Z            1
_cell_length_a                   11.9120
_cell_length_b                   13.6260
_cell_length_c                   10.0400
_cell_volume                     1418.106
_cod_data_source_file            bk0148.cif
_cod_data_source_block           YAGHAP
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100095
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100096
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '2(C24 H20 P), C12 H8 N4 O4 P2 S4'
_chemical_formula_sum            'C60 H48 N4 O4 P4 S4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                109.57
_cell_angle_beta                 96.12
_cell_angle_gamma                106.49
_cell_formula_units_Z            1
_cell_length_a                   9.1650
_cell_length_b                   12.5090
_cell_length_c                   13.5870
_cell_volume                     1371.817
_cod_data_source_file            bk0148.cif
_cod_data_source_block           YEQKAG
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100096
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100097
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C30 H26 N4 O4 Cu'
_chemical_formula_sum            'C30 H26 Cu N4 O4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                75.96
_cell_angle_beta                 76.40
_cell_angle_gamma                89.52
_cell_formula_units_Z            1
_cell_length_a                   7.0930
_cell_length_b                   8.6620
_cell_length_c                   11.3350
_cell_volume                     655.794
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AJIRAM
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100097
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100098
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C26 H32 N4 O4 Cu'
_chemical_formula_sum            'C26 H32 Cu N4 O4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                70.46
_cell_angle_beta                 70.96
_cell_angle_gamma                86.74
_cell_formula_units_Z            2
_cell_length_a                   10.1670
_cell_length_b                   10.3770
_cell_length_c                   13.3370
_cell_volume                     1251.351
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AJISAN
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100098
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100099
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C17 H20 N2 O2'
_chemical_formula_sum            'C17 H20 N2 O2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                82.19
_cell_angle_beta                 111.22
_cell_angle_gamma                109.42
_cell_formula_units_Z            2
_cell_length_a                   9.2120
_cell_length_b                   13.4540
_cell_length_c                   6.6900
_cell_volume                     728.840
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AJORIA
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100099
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100100
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C21 H30 O3'
_chemical_formula_sum            'C21 H30 O3'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                100.51
_cell_angle_beta                 107.29
_cell_angle_gamma                104.90
_cell_formula_units_Z            2
_cell_length_a                   8.0380
_cell_length_b                   10.3910
_cell_length_c                   12.2990
_cell_volume                     909.795
_cod_data_source_file            bk0148.cif
_cod_data_source_block           EKOKOE
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100100