LMucko/crystallography-open-database huggingface dataset:
Lee, J-S; Lee, P-L; Yu, S-C; Journal of the Geological Society of China (Taiwan) 38 (1995) 273–286; doi:

data_5000094
_journal_name_full
;
Journal of the Geological Society of China (Taiwan)
;
_journal_page_first              273
_journal_page_last               286
_journal_volume                  38
_journal_year                    1995
_chemical_name_mineral           Beryl
_chemical_name_systematic        'Dialuminium triberyllium cyclo-hexasilicate'
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.203(2)
_cell_length_b                   9.203(2)
_cell_length_c                   9.172(2)
_cell_volume                     672.7
_cod_database_code               5000094
Single-crystal pulsed neutron diffraction of a highly hydrous beryl
Artioli, G.; Rinaldi, R.; Wilson, C. C.; Zanazzi, P. F.; Acta Crystallographica B (39,1983-) 51 (1995) 733–737; doi:10.1107/S0108768194014631

data_5000095
_publ_section_title
;
 Single-crystal pulsed neutron diffraction of a highly hydrous beryl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              733
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768194014631
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical
;
Be3 (Al1.3 Fe0.3 Mg0.4) Si6 O18 (Na0.45 (H2 O)0.95)
;
_chemical_formula_sum
'Al1.26 Be3 Fe0.32 H2.2 Mg0.42 Na0.45 O19.1 Si6'
_chemical_name_mineral           Beryl
_chemical_name_systematic
;
Beryllium aluminium iron iron(III) magnesium aquasodium cyclo-
hexasilicate *
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.292(1)
_cell_length_b                   9.292(1)
_cell_length_c                   9.193(1)
_cell_volume                     687.4
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_exptl_crystal_density_meas      2.77
_cod_original_formula_sum        'H2.2 Al1.26 Be3 Fe.32 Mg.42 Na.45 O19.1 Si6'
_cod_structure_determination_method 'single crystal'
_cod_database_code               5000095
Refinement of the Crystal Structure of Elbaite and the Mechanism of Tourmaline Solid Solution
Donnay, G; Barton, R; Tschermaks Mineralogische und Petrographische Mitteilungen (-1978) 18 (1972) 273–286; doi:

data_5000097
_publ_section_title
;
Refinement of the Crystal Structure of Elbaite and the Mechanism of
Tourmaline Solid Solution
;
_journal_name_full
;
Tschermaks Mineralogische und Petrographische Mitteilungen (-1978)
;
_journal_page_first              273
_journal_page_last               286
_journal_volume                  18
_journal_year                    1972
_chemical_formula_sum
;Al22.78 B9.11 Ca0.42 F1.81 Fe0.09 H8.62 K0.01 Li3.74 Mn0.84 Na1.69 O91.19
 Si17.94
;
_chemical_name_mineral           Elbaite
_chemical_name_systematic
;
Sodium manganese calcium lithium alumoborosilicate fluoride hydroxide *
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   15.838(1)
_cell_length_b                   15.838(1)
_cell_length_c                   7.1032(2)
_cell_volume                     1543.1
_exptl_crystal_density_meas      3.05(1)
_refine_ls_R_factor_all          0.042
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_original_formula_sum
;
H8.62 Al22.78 B9.11 Ca.42 F1.81 Fe.09 K.01 Li3.74 Mn.84 Na1.69 O91.19
Si17.94
;
_cod_database_code               5000097
High-pressure crystal chemistry of chrysoberyl, Al2 Be O4: insights on the origin of olivine elastic anisotropy
Hazen, R M; Physics and Chemistry of Minerals (Germany) 14 (1987) 13–20; doi:10.1007/BF00311143

data_5000099
_publ_section_title
;
High-pressure crystal chemistry of chrysoberyl, Al2 Be O4: insights on
the origin of olivine elastic anisotropy
;
_journal_name_full               'Physics and Chemistry of Minerals (Germany)'
_journal_page_first              13
_journal_page_last               20
_journal_paper_doi               10.1007/BF00311143
_journal_volume                  14
_journal_year                    1987
_chemical_formula_structural     'Al2 Be O4'
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_chemical_name_systematic        'Dialuminium beryllate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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                   4.398(1)
_cell_length_b                   9.329(3)
_cell_length_c                   5.436(1)
_cell_volume                     223.0
_database_code_amcsd             0007433
_diffrn_ambient_pressure         6.25e+06
_exptl_crystal_density_diffrn    3.781
_refine_ls_R_factor_all          0.038
_cod_database_code               5000099
Cid-Dresdner, H; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 121 (1965) 87–113; doi:

data_5000101
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              87
_journal_page_last               113
_journal_volume                  121
_journal_year                    1965
_chemical_name_mineral           Turquoise
_chemical_name_systematic
;
Copper hexaaluminium tetrakis(phosphate(V)) octahydroxide tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.61(3)
_cell_angle_beta                 69.71(4)
_cell_angle_gamma                65.08(3)
_cell_formula_units_Z            1
_cell_length_a                   7.424(4)
_cell_length_b                   7.629(3)
_cell_length_c                   9.910(4)
_cell_volume                     461.4
_exptl_crystal_density_meas      2.84
_refine_ls_R_factor_all          0.07
_cod_database_code               5000101
The crystal and molecular structure of 1-piperoylpiperidine
Grynpas, M.; Lindley, P. F.; Acta Crystallographica Section B 31 (1975) 2663–2667; doi:10.1107/S0567740875008412

data_5000102
_publ_section_title
;
 The crystal and molecular structure of 1-piperoylpiperidine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2663
_journal_page_last               2667
_journal_paper_doi               10.1107/S0567740875008412
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C17 H19 N O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.66(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.743(2)
_cell_length_b                   13.364(3)
_cell_length_c                   13.147(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H19 N1 O3'
_cod_database_code               5000102
X-ray studies in the caryophyllene series. The chloride and bromide from β-caryophyllene alcohol
Robertson, J. Monteath; Todd, G.; Journal of the Chemical Society  (1955) 1254–1263; doi:10.1039/JR9550001254

data_5000103
_publ_section_title
;
 X-ray studies in the caryophyllene series. The chloride and bromide
 from \b-caryophyllene alcohol
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              1254
_journal_page_last               1263
_journal_paper_doi               10.1039/JR9550001254
_journal_year                    1955
_chemical_formula_sum            'C15 H25 Cl'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   8.27(4)
_cell_length_b                   10.54(5)
_cell_length_c                   16.47(8)
_cod_original_formula_sum        'C15 H25 Cl1'
_cod_database_code               5000103
Metastable β-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies
Kutzke, Hartmut; Klapper, Helmut; Hammond, Robert B.; Roberts, Kevin J.; Acta Crystallographica, Section B: Structural Science 56 (2000) 486–496; doi:10.1107/S0108768100000355

data_5000104
_publ_section_title
;
 Metastable \b-phase of benzophenone: independent structure determinations
 via X-ray powder diffraction and single crystal studies
;
_journal_coeditor_code           AN0561
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1107/S0108768100000355
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H10 O1'
_chemical_formula_sum            'C13 H10 O'
_chemical_formula_weight         182.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.82(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.200(4)
_cell_length_b                   8.104(1)
_cell_length_c                   16.248(4)
_cell_measurement_temperature    223
_cell_volume                     1966.2(7)
_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.231
_cod_duplicate_entry             2102056
_cod_depositor_comments
;
 Adding the measurement temperature after consulting the original publication.

 Antanas Vaitkus,
 2017-08-01
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13 H10 O1'
_cod_database_code               5000104
data_5000105
_chemical_formula_sum            'C12 H22 O11'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.982(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7235(5)
_cell_length_b                   8.6786(7)
_cell_length_c                   10.824(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000105
Picric acid: C~6~H~3~N~3~O~7~
Duesler, E. N.; Engelmann, J. H.; Curtin, D. Y.; Paul, I. C.; Crystal Structure Communications 7 (1978) 449–453; doi:

data_5000106
_publ_section_title
;
 Picric acid: C~6~H~3~N~3~O~7~
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              449
_journal_page_last               453
_journal_volume                  7
_journal_year                    1978
_chemical_formula_sum            'C6 H3 N3 O7'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.254(2)
_cell_length_b                   19.127(4)
_cell_length_c                   9.704(2)
_cod_database_code               5000106
Molecular structure of 2,4,6-trinitrotoluene
Carper, W. Robert; Davis, Larry P.; Extine, Michael W.; The Journal of Physical Chemistry 86 (1982) 459–462; doi:10.1021/j100393a009

data_5000107
_publ_section_title
;
 Molecular structure of 2,4,6-trinitrotoluene
;
_journal_issue                   4
_journal_name_full               'The Journal of Physical Chemistry'
_journal_page_first              459
_journal_page_last               462
_journal_paper_doi               10.1021/j100393a009
_journal_volume                  86
_journal_year                    1982
_chemical_formula_sum            'C7 H5 N3 O6'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.991(1)
_cell_length_b                   6.077(1)
_cell_length_c                   20.017(2)
_cod_database_code               5000107
The structures of the pyrimidines and purines. VII. The crystal structure of caffeine
Sutor, D. J.; Acta Crystallographica 11 (1958) 453–458; doi:10.1107/S0365110X58001286

data_5000108
_publ_section_title
;
 The structures of the pyrimidines and purines.
 VII. The crystal structure of caffeine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica'
_journal_page_first              453
_journal_page_last               458
_journal_paper_doi               10.1107/S0365110X58001286
_journal_volume                  11
_journal_year                    1958
_chemical_formula_sum            'C8 H12 N4 O3'
_chemical_name_common            'caffeine monohydrate'
_chemical_name_systematic
;
 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 97(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8(1)
_cell_length_b                   16.7(1)
_cell_length_c                   3.97(3)
_cod_depositor_comments
;
 Added the '_chemical_name_common' and '_chemical_name_systematic' data items.

 Antanas Vaitkus,
 2021-08-04
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               5000108
Notes: Structure and Conformation of Photosynthetic Pigments and Related Compounds 3. Crystal Structure of β-Carotene
Senge, Mathias O.; Hope, Häkon; Smith, Kevin M.; Zeitschrift für Naturforschung C 47 () 474–476; doi:10.1515/znc-1992-0623

data_5000109
_publ_section_title
;
 Notes: Structure and Conformation of Photosynthetic Pigments and
 Related Compounds 3. Crystal Structure of \b-Carotene
;
_journal_issue                   5-6
_journal_name_full               'Zeitschrift f\"ur Naturforschung C'
_journal_page_first              474
_journal_page_last               476
_journal_paper_doi               10.1515/znc-1992-0623
_journal_volume                  47
_chemical_formula_sum            'C40 H56'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.656(2)
_cell_length_b                   9.445(5)
_cell_length_c                   23.536(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000109
Structure of L-leucine: a redetermination
Coll, M.; Solans, X.; Font-Altaba, M.; Subirana, J. A.; Acta Crystallographica Section C 42 (1986) 599–601; doi:10.1107/S0108270186095240

data_5000110
_publ_section_title
;
 Structure of L-leucine: a redetermination
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              599
_journal_page_last               601
_journal_paper_doi               10.1107/S0108270186095240
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'C6 H13 N O2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.666(2)
_cell_length_b                   5.324(7)
_cell_length_c                   9.606(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H13 N1 O2'
_cod_database_code               5000110
The structure of cholesterol
Shieh, H.-S.; Hoard, L. G.; Nordman, C. E.; Acta Crystallographica Section B 37 (1981) 1538–1543; doi:10.1107/S0567740881006523

data_5000111
_publ_section_title
;
 The structure of cholesterol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1538
_journal_page_last               1543
_journal_paper_doi               10.1107/S0567740881006523
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'C27 H46 O'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                94.64(4)
_cell_angle_beta                 90.67(4)
_cell_angle_gamma                96.32(4)
_cell_formula_units_Z            8
_cell_length_a                   14.172(7)
_cell_length_b                   34.209(18)
_cell_length_c                   10.481(5)
_cod_original_formula_sum        'C27 H46 O1'
_cod_database_code               5000111
di Blasio, B.; Pavone, V.; Pedone, C.; Crystal Structure Communications 6 (1977) 745–; doi:

data_5000112
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              745
_journal_volume                  6
_journal_year                    1977
_chemical_formula_sum            'C3 H8 Cl N O2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   7.148(3)
_cell_length_b                   17.590(8)
_cell_length_c                   5.202(2)
_cod_original_formula_sum        'C3 H8 Cl1 N1 O2'
_cod_database_code               5000112
Structual Studies of Some 2,6(2',6')-Halogen-Substituted Biphenyl Derivatives
Field, L. D.; Skelton, B. W.; Sternhell, S.; White, A. H.; Australian Journal of Chemistry 38 (1985) 391–399; doi:10.1071/CH9850391

data_5000113
_publ_section_title
;
 Structual Studies of Some 2,6(2',6')-Halogen-Substituted Biphenyl Derivatives
;
_journal_issue                   3
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              391
_journal_page_last               399
_journal_paper_doi               10.1071/CH9850391
_journal_volume                  38
_journal_year                    1985
_chemical_formula_sum            'C12 H6 Cl4'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.35(1)
_cell_length_b                   10.521(7)
_cell_length_c                   9.390(8)
_cod_database_code               5000113
The crystal structure of millerite
Rajamani, V; Prewitt, C T; Canadian Mineralogist 12 (1974) 253–257; doi:

data_5000114
_publ_section_title
;
 The crystal structure of millerite
;
_journal_name_full               'Canadian Mineralogist'
_journal_page_first              253
_journal_page_last               257
_journal_volume                  12
_journal_year                    1974
_chemical_formula_sum            'Ni S'
_chemical_name_mineral           Millerite
_chemical_name_systematic        'Nickel sulfide - $-beta'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   9.6190(5)
_cell_length_b                   9.6190(5)
_cell_length_c                   3.1499(3)
_cell_volume                     252.4
_database_code_amcsd             0005098
_exptl_crystal_density_diffrn    5.374
_exptl_crystal_density_meas      5.5
_refine_ls_R_factor_all          0.014
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_database_code               5000114
Redetermined crystal structure of Fe S2 (pyrite)
Brostigen, G; Kjekshus, A; Acta Chemica Scandinavica (1-27,1973-42,1988) 23 (1969) 2186–2188; doi:10.3891/acta.chem.scand.23-2186

data_5000115
_publ_section_title
;
Redetermined crystal structure of Fe S2 (pyrite)
;
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first              2186
_journal_page_last               2188
_journal_paper_doi               10.3891/acta.chem.scand.23-2186
_journal_volume                  23
_journal_year                    1969
_chemical_formula_structural     'Fe S2'
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Pyrite
_chemical_name_systematic        'Iron persulfide'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   5.4179(11)
_cell_length_b                   5.4179(11)
_cell_length_c                   5.4179(11)
_cell_volume                     159.0
_exptl_crystal_density_meas      5.02
_refine_ls_R_factor_all          0.075
_cod_database_code               5000115