LMucko/crystallography-open-database huggingface dataset:
Hexagonal close packed krypton and xenon Sample: at T = 26 K
Sonnenblick, Y.; Alexander, E.; Kalman, Z. H.; Steinberger, I. T.; Chemical Physics Letters 52 (1977) 276–278; doi:10.1016/0009-2614(77)80540-X

data_9012405
_publ_section_title
;
 Hexagonal close packed krypton and xenon
 Sample: at T = 26 K
;
_journal_name_full               'Chemical Physics Letters'
_journal_page_first              276
_journal_page_last               278
_journal_paper_doi               10.1016/0009-2614(77)80540-X
_journal_volume                  52
_journal_year                    1977
_chemical_compound_source        Synthetic
_chemical_formula_sum            Xe
_chemical_name_common            Xenon
_chemical_name_mineral           Xenon
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.34
_cell_length_b                   4.34
_cell_length_c                   7.09
_cell_formula_units_Z            2
_cell_volume                     115.653
_database_code_amcsd             0012191
_diffrn_ambient_temperature      26
_exptl_crystal_density_diffrn    3.770
_cod_database_code               9012405
Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
Stassen, W. N.; Heyding, R. D.; Canadian Journal of Chemistry 46 (1968) 2159–2163; doi:10.1139/v68-351

data_9012406
_publ_section_title
;
 Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2159
_journal_page_last               2163
_journal_paper_doi               10.1139/v68-351
_journal_volume                  46
_journal_year                    1968
_chemical_formula_structural     RuSe2
_chemical_formula_sum            'Ru Se2'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.935
_cell_length_b                   5.935
_cell_length_c                   5.935
_cell_formula_units_Z            4
_cell_volume                     209.056
_database_code_amcsd             0012149
_exptl_crystal_density_diffrn    8.229
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9012406
_amcsd_formula_title             RuSe2
Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
Stassen, W. N.; Heyding, R. D.; Canadian Journal of Chemistry 46 (1968) 2159–2163; doi:10.1139/v68-351

data_9012407
_publ_section_title
;
 Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2159
_journal_page_last               2163
_journal_paper_doi               10.1139/v68-351
_journal_volume                  46
_journal_year                    1968
_chemical_formula_structural     OsSe2
_chemical_formula_sum            'Os Se2'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.946
_cell_length_b                   5.946
_cell_length_c                   5.946
_cell_formula_units_Z            4
_cell_volume                     210.220
_database_code_amcsd             0012150
_exptl_crystal_density_diffrn    10.999
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9012407
_amcsd_formula_title             OsSe2
Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
Stassen, W. N.; Heyding, R. D.; Canadian Journal of Chemistry 46 (1968) 2159–2163; doi:10.1139/v68-351

data_9012408
_publ_section_title
;
 Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2159
_journal_page_last               2163
_journal_paper_doi               10.1139/v68-351
_journal_volume                  46
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Pt'
_chemical_name_mineral           Sperrylite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.9665
_cell_length_b                   5.9665
_cell_length_c                   5.9665
_cell_formula_units_Z            4
_cell_volume                     212.402
_database_code_amcsd             0012151
_exptl_crystal_density_diffrn    10.786
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'Pt As2'
_cod_database_code               9012408
Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
Stassen, W. N.; Heyding, R. D.; Canadian Journal of Chemistry 46 (1968) 2159–2163; doi:10.1139/v68-351

data_9012409
_publ_section_title
;
 Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2159
_journal_page_last               2163
_journal_paper_doi               10.1139/v68-351
_journal_volume                  46
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Pt'
_chemical_name_mineral           Sperrylite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.968
_cell_length_b                   5.968
_cell_length_c                   5.968
_cell_formula_units_Z            4
_cell_volume                     212.562
_database_code_amcsd             0012152
_exptl_crystal_density_diffrn    10.778
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'Pt As2'
_cod_database_code               9012409
Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
Stassen, W. N.; Heyding, R. D.; Canadian Journal of Chemistry 46 (1968) 2159–2163; doi:10.1139/v68-351

data_9012410
_publ_section_title
;
 Crystal structures of RuSe2, OsSe2, PtAs2, and alpha-NiAs2
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2159
_journal_page_last               2163
_journal_paper_doi               10.1139/v68-351
_journal_volume                  46
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Ni'
_chemical_name_mineral           Pararammelsbergite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.770
_cell_length_b                   5.838
_cell_length_c                   11.419
_cell_formula_units_Z            8
_cell_volume                     384.652
_database_code_amcsd             0012153
_exptl_crystal_density_diffrn    7.202
_cod_original_formula_sum        'Ni As2'
_cod_database_code               9012410
Crystal structures of potassium, ammonium, rubidium and cesium tetrafluoroborates Locality: synthetic
Clark, M. J. R.; Lynton, H.; Canadian Journal of Chemistry 47 (1969) 2579–2586; doi:10.1139/v69-426

data_9012411
_publ_section_title
;Crystal structures of potassium, ammonium, rubidium and cesium
 tetrafluoroborates Locality: synthetic
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2579
_journal_page_last               2586
_journal_paper_doi               10.1139/v69-426
_journal_volume                  47
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B F4 K'
_chemical_name_mineral           Avogadrite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.032
_cell_length_b                   8.674
_cell_length_c                   5.496
_cell_formula_units_Z            4
_cell_volume                     335.232
_database_code_amcsd             0012154
_exptl_crystal_density_diffrn    2.495
_cod_original_formula_sum        'K B F4'
_cod_database_code               9012411
Crystal structures of potassium, ammonium, rubidium and cesium tetrafluoroborates
Clark, M. J. R.; Lynton, H.; Canadian Journal of Chemistry 47 (1969) 2579–2586; doi:10.1139/v69-426

data_9012412
_publ_section_title
;
 Crystal structures of potassium, ammonium, rubidium and cesium
 tetrafluoroborates
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2579
_journal_page_last               2586
_journal_paper_doi               10.1139/v69-426
_journal_volume                  47
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B F4 N'
_chemical_name_mineral           Barberiite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.278
_cell_length_b                   9.072
_cell_length_c                   5.678
_cell_volume                     374.896
_database_code_amcsd             0012155
_exptl_crystal_density_diffrn    1.786
_cod_original_formula_sum        'N B F4'
_cod_database_code               9012412
Crystal structures of potassium, ammonium, rubidium and cesium tetrafluoroborates
Clark, M. J. R.; Lynton, H.; Canadian Journal of Chemistry 47 (1969) 2579–2586; doi:10.1139/v69-426

data_9012413
_publ_section_title
;Crystal structures of potassium, ammonium, rubidium and cesium
 tetrafluoroborates
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2579
_journal_page_last               2586
_journal_paper_doi               10.1139/v69-426
_journal_volume                  47
_journal_year                    1969
_chemical_formula_structural     Rb(BF4)
_chemical_formula_sum            'B F4 Rb'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.296
_cell_length_b                   9.108
_cell_length_c                   5.636
_cell_formula_units_Z            4
_cell_volume                     374.523
_database_code_amcsd             0012156
_exptl_crystal_density_diffrn    3.055
_cod_original_formula_sum        'Rb B F4'
_cod_database_code               9012413
_amcsd_formula_title             Rb(BF4)
Crystal structures of potassium, ammonium, rubidium and cesium tetrafluoroborates
Clark, M. J. R.; Lynton, H.; Canadian Journal of Chemistry 47 (1969) 2579–2586; doi:10.1139/v69-426

data_9012414
_publ_section_title
;Crystal structures of potassium, ammonium, rubidium and cesium
 tetrafluoroborates
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2579
_journal_page_last               2586
_journal_paper_doi               10.1139/v69-426
_journal_volume                  47
_journal_year                    1969
_chemical_formula_structural     Cs(BF4)
_chemical_formula_sum            'B Cs F4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.647
_cell_length_b                   9.675
_cell_length_c                   5.885
_cell_formula_units_Z            4
_cell_volume                     435.400
_database_code_amcsd             0012157
_exptl_crystal_density_diffrn    3.352
_cod_original_formula_sum        'Cs B F4'
_cod_database_code               9012414
_amcsd_formula_title             Cs(BF4)
Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14
Gopal, R.; Calvo, C.; Ito, J.; Sabine, W. K.; Canadian Journal of Chemistry 52 (1974) 1155–1164; doi:10.1139/v74-181

data_9012415
_publ_section_title
;
 Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              1155
_journal_page_last               1164
_journal_paper_doi               10.1139/v74-181
_journal_volume                  52
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca9 H Mg O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_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                   10.350
_cell_length_b                   10.350
_cell_length_c                   37.085
_cell_volume                     3440.405
_database_code_amcsd             0012160
_exptl_crystal_density_diffrn    3.043
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9 Mg P7 (O28 H)'
_cod_database_code               9012415
Neutron diffraction structure refinement of the zeolite gismondine at 15 K Sample: T = 15 K
Artioli, G.; Rinaldi, R.; Kvick, A.; Smith, J. V.; Zeolites 6 (1986) 361–366; doi:10.1016/0144-2449(86)90063-1

data_9012416
_publ_section_title
;
 Neutron diffraction structure refinement of the zeolite gismondine at 15 K
 Sample: T = 15 K
;
_journal_name_full               Zeolites
_journal_page_first              361
_journal_page_last               366
_journal_paper_doi               10.1016/0144-2449(86)90063-1
_journal_volume                  6
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Ca H8.606 O12.303 Si2'
_chemical_name_mineral           Gismondine
_space_group_IT_number           14
_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                 93.11
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.011
_cell_length_b                   10.614
_cell_length_c                   9.853
_cell_volume                     1045.406
_database_code_amcsd             0015867
_diffrn_ambient_temperature      15
_exptl_crystal_density_diffrn    2.260
_cod_original_formula_sum        'Ca Al2 Si2 O12.303 H8.606'
_cod_database_code               9012416
Structural modifications induced by dehydration in the zeolite gismondine Locality: Montalto di Castro, Italy Sample: dehydration t = 1 hr
Vezzalini, G.; Quartieri, S.; Alberti, A.; Zeolites 13 (1993) 34–42; doi:10.1016/0144-2449(93)90020-4

data_9012417
_publ_section_title
;
 Structural modifications induced by dehydration in the zeolite gismondine
 Locality: Montalto di Castro, Italy
 Sample: dehydration t = 1 hr
;
_journal_name_full               Zeolites
_journal_page_first              34
_journal_page_last               42
_journal_paper_doi               10.1016/0144-2449(93)90020-4
_journal_volume                  13
_journal_year                    1993
_chemical_formula_sum            'Al2 Ca H8 O12 Si2'
_chemical_name_mineral           Gismondine
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.57
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.989
_cell_length_b                   10.616
_cell_length_c                   9.820
_cell_volume                     1040.297
_exptl_crystal_density_diffrn    2.236
_cod_original_formula_sum        'Ca Al2 Si2 O12 H8'
_cod_database_code               9012417
Structural modifications induced by dehydration in the zeolite gismondine Locality: Montalto di Castro, Italy Sample: dehydration t = 24 hr
Vezzalini, G.; Quartieri, S.; Alberti, A.; Zeolites 13 (1993) 34–42; doi:10.1016/0144-2449(93)90020-4

data_9012418
_publ_section_title
;
 Structural modifications induced by dehydration in the zeolite gismondine
 Locality: Montalto di Castro, Italy
 Sample: dehydration t = 24 hr
;
_journal_name_full               Zeolites
_journal_page_first              34
_journal_page_last               42
_journal_paper_doi               10.1016/0144-2449(93)90020-4
_journal_volume                  13
_journal_year                    1993
_chemical_formula_sum            'Al2 Ca H4 O10 Si2'
_chemical_name_mineral           Gismondine
_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            8
_cell_length_a                   13.902
_cell_length_b                   8.892
_cell_length_c                   13.952
_cell_volume                     1724.699
_exptl_crystal_density_diffrn    2.420
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item and marking attached hydrogen
 atoms.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_formula_sum        'Ca Al2 Si2 O10 H4'
_cod_database_code               9012418
_database_code_amcsd 0015869
Crystal structure of the zeolite mutinaite, the natural analog of ZSM-5 Note: reported occupancies do not match reported chemistry
Vezzalini, G.; Quartieri, S.; Galli, E.; Alberti, A.; Cruciani, G.; Kvick, A.; Zeolites 19 (1997) 323–325; doi:10.1016/S0144-2449(97)00124-3

data_9012419
_publ_section_title
;
 Crystal structure of the zeolite mutinaite, the natural analog of ZSM-5
 Note: reported occupancies do not match reported chemistry
;
_journal_name_full               Zeolites
_journal_page_first              323
_journal_page_last               325
_journal_paper_doi               10.1016/S0144-2449(97)00124-3
_journal_volume                  19
_journal_year                    1997
_chemical_compound_source
'Mt. Adamson, Northern Victoria Land, Antarctica'
_chemical_formula_sum
'Al2.808 Ca0.685 H44.28 Na0.444 O56.971 Si21.192'
_chemical_name_mineral           Mutinaite
_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_formula_units_Z            4
_cell_length_a                   20.201
_cell_length_b                   19.991
_cell_length_c                   13.469
_cell_volume                     5439.297
_database_code_amcsd             0015873
_exptl_crystal_density_diffrn    2.033
_cod_original_cell_volume        5439.296
_cod_original_formula_sum
'(Si21.192 Al2.808) O56.971 Ca.685 Na.444 H44.28'
_cod_database_code               9012419
Ein Vergleich zwischen Bi2Te3 und Bi2Te2S
Lange, P. W.; Naturwissenschaften 27 (1939) 133–134; doi:

data_9012420
_publ_section_title
;
 Ein Vergleich zwischen Bi2Te3 und Bi2Te2S
;
_journal_name_full               Naturwissenschaften
_journal_page_first              133
_journal_page_last               134
_journal_volume                  27
_journal_year                    1939
_chemical_formula_sum            'Bi2 S Te2'
_chemical_name_mineral           Tetradymite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                24.17
_cell_angle_beta                 24.17
_cell_angle_gamma                24.17
_cell_length_a                   10.31
_cell_length_b                   10.31
_cell_length_c                   10.31
_cell_formula_units_Z            1
_cell_volume                     161.469
_database_code_amcsd             0014689
_exptl_crystal_density_diffrn    7.253
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Bi2 Te2 S'
_cod_database_code               9012420
Die kristallstruktur von denningit, (Mn,Ca,Zn)Te2O5
Walitzi, E. M.; Naturwissenschaften 51 (1964) 334–335; doi:

data_9012421
_publ_section_title
;
 Die kristallstruktur von denningit, (Mn,Ca,Zn)Te2O5
;
_journal_name_full               Naturwissenschaften
_journal_page_first              334
_journal_page_last               335
_journal_volume                  51
_journal_year                    1964
_chemical_formula_sum            'Ca0.3 Mg0.02 Mn0.56 O5 Te2 Zn0.12'
_chemical_name_mineral           Denningite
_space_group_IT_number           133
_symmetry_space_group_name_Hall  '-P 4ac 2b'
_symmetry_space_group_name_H-M   'P 42/n b c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.82
_cell_length_b                   8.82
_cell_length_c                   13.04
_cell_formula_units_Z            8
_cell_volume                     1014.413
_database_code_amcsd             0014692
_exptl_crystal_density_diffrn    5.059
_cod_original_sg_symbol_H-M      'P 42/n b c'
_cod_original_formula_sum        '(Mn.56 Ca.3 Zn.12 Mg.02) Te2 O5'
_cod_database_code               9012421
Die kristallstruktur des kermesits, Sb2S2O
Kupcik, V.; Naturwissenschaften 54 (1967) 114–114; doi:

data_9012422
_publ_section_title
;
 Die kristallstruktur des kermesits, Sb2S2O
;
_journal_name_full               Naturwissenschaften
_journal_page_first              114
_journal_page_last               114
_journal_volume                  54
_journal_year                    1967
_chemical_formula_sum            'O S2 Sb2'
_chemical_name_mineral           Kermesite
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-F 1'
_space_group_name_H-M_alt        'F -1'
_symmetry_space_group_name_H-M   'F 1 -1 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.5
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   20.971
_cell_length_b                   8.16
_cell_length_c                   20.378
_cell_volume                     3417.146
_database_code_amcsd             0014693
_exptl_crystal_density_diffrn    5.033
_cod_original_sg_symbol_H-M      'F 1 -1 1'
_cod_original_formula_sum        'Sb2 S2 O'
_cod_database_code               9012422