LMucko/crystallography-open-database huggingface dataset:
The centrosymmetric - noncentrosymmetric ambiguity: some more examples
Marsh, R. E.; Acta Crystallographica, Section A 50 (1994) 450–455; doi:10.1107/S0108767393012796

data_9011074
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_paper_doi               10.1107/S0108767393012796
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.24 Ni7.76 P0.63 Si2.37'
_chemical_name_mineral           Perryite
_space_group_IT_number           167
_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            12
_cell_length_a                   6.6400
_cell_length_b                   6.640
_cell_length_c                   37.9819
_cell_volume                     1450.252
_database_code_amcsd             0009330
_exptl_crystal_density_diffrn    7.625
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        '(Ni7.76 Fe.24) (Si2.37 P.63)'
_cod_database_code               9011074
The centrosymmetric - noncentrosymmetric ambiguity: some more examples
Marsh, R. E.; Acta Crystallographica, Section A 50 (1994) 450–455; doi:10.1107/S0108767393012796

data_9011075
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_paper_doi               10.1107/S0108767393012796
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     Pd8Sb3
_chemical_formula_sum            'Pd8 Sb3'
_chemical_name_mineral           Mertieite-II
_space_group_IT_number           167
_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_length_a                   7.6152
_cell_length_b                   7.6152
_cell_length_c                   43.032
_cell_formula_units_Z            12
_cell_volume                     2161.149
_database_code_amcsd             0009331
_exptl_crystal_density_diffrn    11.218
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011075
The centrosymmetric - noncentrosymmetric ambiguity: some more examples
Marsh, R. E.; Acta Crystallographica, Section A 50 (1994) 450–455; doi:10.1107/S0108767393012796

data_9011076
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_paper_doi               10.1107/S0108767393012796
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     Pt(NCO)2(C12H12N2)
_chemical_formula_sum            'C14 N4 O2 Pt'
_space_group_IT_number           63
_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_length_a                   18.722
_cell_length_b                   11.889
_cell_length_c                   6.688
_cell_formula_units_Z            4
_cell_volume                     1488.654
_database_code_amcsd             0009332
_exptl_crystal_density_diffrn    2.013
_cod_original_formula_sum        'Pt N4 C14 O2'
_cod_database_code               9011076
_amcsd_formula_title             Pt(NCO)2(C12H12N2)
The centrosymmetric - noncentrosymmetric ambiguity: some more examples
Marsh, R. E.; Acta Crystallographica, Section A 50 (1994) 450–455; doi:10.1107/S0108767393012796

data_9011077
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_paper_doi               10.1107/S0108767393012796
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     C9H17O4P
_chemical_formula_sum            'C9 H17 O4 P'
_space_group_IT_number           14
_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                 98.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.385
_cell_length_b                   6.590
_cell_length_c                   13.394
_cell_volume                     1082.541
_database_code_amcsd             0009333
_exptl_crystal_density_diffrn    1.351
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to the
  _atom_site_... loop, to prevent confusion between of HO{2,3,4} sites
  with Holmium. The correct atom type symbol was verified by
  inspecting graphical image of the molecule and by matching the
  summary formula computed from the coordinates with the one provided
  by the author.

  Adding _cell_formula_units_Z with the value that matches the number
  of molecules with the number of symmetry operators, and reproduces
  exact summary formula as declared by the author.

  Saulius Gra\<zulis
  2013-10-11
;
_cod_database_code               9011077
Systematic intensity errors and model imperfection as the consequence of spectral truncation
Rousseau, B.; Maes, S. T.; Lenstra, A. T. H.; Acta Crystallographica, Section A 56 (2000) 300–307; doi:10.1107/S0108767300002853

data_9011078
_publ_section_title
;
 Systematic intensity errors and model imperfection
 as the consequence of spectral truncation
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108767300002853
_journal_volume                  56
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H12 Ni O10 S'
_chemical_name_mineral           Retgersite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.782
_cell_length_b                   6.782
_cell_length_c                   18.274
_cell_volume                     840.522
_database_code_amcsd             0009334
_exptl_crystal_density_diffrn    2.077
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
       Water oxygen renamed so they are considered as oxygens
                                  miguel
;
_cod_original_formula_sum        'Ni S O10 H12'
_cod_database_code               9011078
An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 Locality: synthetic Note: potassium perchlorate T = 120 K
Marabello, D.; Bianchi, R.; Gervasio, G.; Cargnoni, F.; Acta Crystallographica, Section A 60 (2004) 494–501; doi:10.1107/S0108767304015260

data_9011079
_publ_section_title
;An experimental (120K) and theoretical electron-density study of KMnO4 and
 KClO4 Locality: synthetic Note: potassium perchlorate T = 120 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              494
_journal_page_last               501
_journal_paper_doi               10.1107/S0108767304015260
_journal_volume                  60
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_structural     KClO4
_chemical_formula_sum            'Cl K O4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.7684
_cell_length_b                   5.6237
_cell_length_c                   7.2039
_cell_formula_units_Z            4
_cell_volume                     355.230
_database_code_amcsd             0009335
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    2.591
_cod_original_formula_sum        'K Cl O4'
_cod_database_code               9011079
_amcsd_formula_title             KClO4
Confirmation and refinement of the structure of Hg3S2Cl2
Frueh, A. J.; Gray, N.; Acta Crystallographica, Section B 24 (1968) 156–157; doi:10.1107/S0567740868001858

data_9011080
_publ_section_title
;
 Confirmation and refinement of the structure of Hg3S2Cl2
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              156
_journal_page_last               157
_journal_paper_doi               10.1107/S0567740868001858
_journal_volume                  24
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl2 Hg3 S2'
_chemical_name_mineral           Corderoite
_space_group_IT_number           199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.949
_cell_length_b                   8.949
_cell_length_c                   8.949
_cell_formula_units_Z            4
_cell_volume                     716.677
_database_code_amcsd             0009337
_exptl_crystal_density_diffrn    6.829
_cod_original_formula_sum        'Hg3 S2 Cl2'
_cod_database_code               9011080
Die kristallstruktur des botryogens
Susse, P.; Acta Crystallographica, Section B 24 (1968) 760–767; doi:10.1107/S0567740868003171

data_9011081
_publ_section_title
;
 Die kristallstruktur des botryogens
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              760
_journal_page_last               767
_journal_paper_doi               10.1107/S0567740868003171
_journal_volume                  24
_journal_year                    1968
_chemical_compound_source        'Rammelsberg mine near Goslar, Germany'
_chemical_formula_sum            'Fe1.08 H15 Mg0.2 Mn0.25 O16 S2 Zn0.47'
_chemical_name_mineral           Zincobotryogen
_space_group_IT_number           14
_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                 100.13
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.526
_cell_length_b                   17.872
_cell_length_c                   7.136
_cell_volume                     1321.502
_database_code_amcsd             0009339
_exptl_crystal_density_diffrn    2.236
_cod_original_formula_sum        'Zn.47 Mn.25 Mg.2 Fe1.08 S2 O16 H15'
_cod_database_code               9011081
_cod_duplicate_entry 9007502
Si3O10 groups in the crystal structure of ardennite
Donnay, G.; Allmann, R.; Acta Crystallographica, Section B 24 (1968) 845–855; doi:10.1107/S0567740868003274

data_9011082
_publ_section_title
;
 Si3O10 groups in the crystal structure of ardennite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              845
_journal_page_last               855
_journal_paper_doi               10.1107/S0567740868003274
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum
'Al4.3 As0.905 Ca0.47 Cu0.06 Fe0.2 H6 Mg Mn3.53 O28 Si5 V0.095'
_chemical_name_mineral           Ardennite-(As)
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7126
_cell_length_b                   5.8108
_cell_length_c                   18.5214
_cell_volume                     937.686
_database_code_amcsd             0009340
_exptl_crystal_density_diffrn    3.666
_cod_original_sg_symbol_H-M      'P n m m'
_cod_original_formula_sum
'Mn3.53 Ca.47 Al4.3 Mg Fe.2 Cu.06 Si5 (As.905 V.095) O28 H6'
_cod_database_code               9011082
_cod_duplicate_entry 9007503
A neutron and X-ray diffraction investigation of aluminium chloride hexahydrate Locality: synthetic Sample: single crystal X-ray diffraction data
Buchanan, D. R.; Harris, P. M.; Acta Crystallographica, Section B 24 (1968) 954–960; doi:10.1107/S056774086800347X

data_9011083
_publ_section_title
;A neutron and X-ray diffraction investigation of aluminium chloride
 hexahydrate Locality: synthetic Sample: single crystal X-ray diffraction data
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              954
_journal_page_last               960
_journal_paper_doi               10.1107/S056774086800347X
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Al Cl3 H12 O6'
_chemical_name_mineral           Chloraluminite
_space_group_IT_number           167
_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_length_a                   11.827
_cell_length_b                   11.827
_cell_length_c                   11.895
_cell_formula_units_Z            6
_cell_volume                     1440.935
_exptl_crystal_density_diffrn    1.669
_cod_original_cell_volume        1440.934
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Al Cl3 O6 H12'
_cod_database_code               9011083
_database_code_amcsd 0009341
A neutron and X-ray diffraction investigation of aluminium chloride hexahydrate Locality: synthetic Sample: neutron diffraction data
Buchanan, D. R.; Harris, P. M.; Acta Crystallographica, Section B 24 (1968) 954–960; doi:10.1107/S056774086800347X

data_9011084
_publ_section_title
;A neutron and X-ray diffraction investigation of aluminium chloride
 hexahydrate Locality: synthetic Sample: neutron diffraction data
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              954
_journal_page_last               960
_journal_paper_doi               10.1107/S056774086800347X
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Al Cl3 H12 O6'
_chemical_name_mineral           Chloraluminite
_space_group_IT_number           167
_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_length_a                   11.827
_cell_length_b                   11.827
_cell_length_c                   11.895
_cell_formula_units_Z            6
_cell_volume                     1440.935
_exptl_crystal_density_diffrn    1.669
_cod_original_cell_volume        1440.934
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Al Cl3 O6 H12'
_cod_database_code               9011084
_cod_duplicate_entry 9011083
A reconsideration of the crystal structure of beta-Na2Si2O5
Pant, A. K.; Acta Crystallographica, Section B 24 (1968) 1077–1083; doi:10.1107/S0567740868003729

data_9011085
_publ_section_title
;
 A reconsideration of the crystal structure of beta-Na2Si2O5
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1077
_journal_page_last               1083
_journal_paper_doi               10.1107/S0567740868003729
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Na2 O5 Si2'
_chemical_name_mineral           Natrosilite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.24
_cell_angle_gamma                90
_cell_length_a                   12.329
_cell_length_b                   4.848
_cell_length_c                   8.133
_cell_formula_units_Z            4
_cell_volume                     471.181
_database_code_amcsd             0009344
_exptl_crystal_density_diffrn    2.568
_cod_original_formula_sum        'Na2 Si2 O5'
_cod_database_code               9011085
The crystal structure of gamma-Hg3S2Cl2 Sample: one-layer structure used for interatomic functions
Durovic, S.; Acta Crystallographica, Section B 24 (1968) 1661–1670; doi:10.1107/S0567740868004814

data_9011086
_publ_section_title
;
 The crystal structure of gamma-Hg3S2Cl2
 Sample: one-layer structure used for interatomic functions
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1661
_journal_page_last               1670
_journal_paper_doi               10.1107/S0567740868004814
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Cl Hg1.5 S'
_chemical_name_mineral           Kenhsuite
_space_group_IT_number           35
_symmetry_space_group_name_Hall  'A -2 2'
_symmetry_space_group_name_H-M   'A 2 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.664
_cell_length_b                   16.82
_cell_length_c                   9.081
_cell_formula_units_Z            8
_cell_volume                     712.391
_database_code_amcsd             0009347
_exptl_crystal_density_diffrn    6.870
_cod_original_formula_sum        'Hg1.5 S Cl'
_cod_database_code               9011086
The crystal structure of gamma-Hg3S2Cl2 Sample: one-layer structure derived from superposition structure
Durovic, S.; Acta Crystallographica, Section B 24 (1968) 1661–1670; doi:10.1107/S0567740868004814

data_9011087
_publ_section_title
;
 The crystal structure of gamma-Hg3S2Cl2
 Sample: one-layer structure derived from superposition structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1661
_journal_page_last               1670
_journal_paper_doi               10.1107/S0567740868004814
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Cl Hg1.5 S'
_chemical_name_mineral           Kenhsuite
_space_group_IT_number           35
_symmetry_space_group_name_Hall  'A -2 2'
_symmetry_space_group_name_H-M   'A 2 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.664
_cell_length_b                   16.82
_cell_length_c                   9.081
_cell_formula_units_Z            8
_cell_volume                     712.391
_database_code_amcsd             0009348
_exptl_crystal_density_diffrn    6.870
_cod_original_formula_sum        'Hg1.5 S Cl'
_cod_database_code               9011087
_cod_duplicate_entry 9011086
The crystal structure of gamma-Hg3S2Cl2 Sample: superposition structure
Durovic, S.; Acta Crystallographica, Section B 24 (1968) 1661–1670; doi:10.1107/S0567740868004814

data_9011088
_publ_section_title
;
 The crystal structure of gamma-Hg3S2Cl2
 Sample: superposition structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1661
_journal_page_last               1670
_journal_paper_doi               10.1107/S0567740868004814
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Cl Hg1.5 S'
_chemical_name_mineral           Kenhsuite
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2 2b'
_symmetry_space_group_name_H-M   'P b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.328
_cell_length_b                   8.410
_cell_length_c                   4.5405
_cell_formula_units_Z            4
_cell_volume                     356.195
_database_code_amcsd             0009349
_exptl_crystal_density_diffrn    6.870
_cod_original_formula_sum        'Hg1.5 S Cl'
_cod_database_code               9011088
Structure cristalline du gallium-beta Sample: at T = 248.15 K Note: structure known as beta phase
Bosio, L.; Defrain, A.; Curien, H.; Rimsky, A.; Acta Crystallographica, Section B 25 (1969) 995–995; doi:10.1107/S0567740869003360

data_9011089
_publ_section_title
;
 Structure cristalline du gallium-beta
 Sample: at T = 248.15 K
 Note: structure known as beta phase
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              995
_journal_page_last               995
_journal_paper_doi               10.1107/S0567740869003360
_journal_volume                  25
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_sum            Ga
_chemical_name_common            Gallium
_chemical_name_mineral           Gallium
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.02
_cell_angle_gamma                90
_cell_length_a                   2.766
_cell_length_b                   8.053
_cell_length_c                   3.332
_cell_formula_units_Z            4
_cell_volume                     74.173
_database_code_amcsd             0009351
_diffrn_ambient_temperature      248.15
_exptl_crystal_density_diffrn    6.244
_cod_database_code               9011089
The crystal structure of an iron silicate, iscorite
Smuts, J.; Steyn, J. G. D.; Boeyens, J. C. A.; Acta Crystallographica, Section B 25 (1969) 1251–1255; doi:10.1107/S0567740869003906

data_9011090
_publ_section_title
;
 The crystal structure of an iron silicate, iscorite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1251
_journal_page_last               1255
_journal_paper_doi               10.1107/S0567740869003906
_journal_volume                  25
_journal_year                    1969
_chemical_formula_structural     Fe7SiO10
_chemical_formula_sum            'Fe7 O10 Si'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98
_cell_angle_gamma                90
_cell_length_a                   21.4
_cell_length_b                   3.06
_cell_length_c                   5.88
_cell_formula_units_Z            2
_cell_volume                     381.299
_database_code_amcsd             0009352
_exptl_crystal_density_diffrn    5.043
_cod_original_formula_sum        'Fe7 Si O10'
_cod_database_code               9011090
_amcsd_formula_title             Fe7SiO10