LMucko/crystallography-open-database huggingface dataset:
Simonov, M A; Troyanov, S I; Vestnik Moskovskogo Universiteta, Geologiya 1987 (1987) 77–79; doi:

data_5000042
_journal_name_full               'Vestnik Moskovskogo Universiteta, Geologiya'
_journal_page_first              77
_journal_page_last               79
_journal_volume                  1987
_journal_year                    1987
_chemical_name_mineral           Celestine
_chemical_name_systematic        'Strontium sulfate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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                   8.389(4)
_cell_length_b                   5.365(3)
_cell_length_c                   6.885(3)
_cell_volume                     309.9
_refine_ls_R_factor_all          0.027
_cod_database_code               5000042
Verfeinerung der Struktur von Malachit, Cu2 (O H)2 C O3, durch Neutronenbeugung
Zigan, F; Joswig, W; Schuster, H U; Mason, S A; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (145,1977-148,1979) 145 (1977) 412–426; doi:

data_5000043
_publ_section_title
;
Verfeinerung der Struktur von Malachit, Cu2 (O H)2 C O3, durch 
Neutronenbeugung
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (145,1977-148,1979)
;
_journal_page_first              412
_journal_page_last               426
_journal_volume                  145
_journal_year                    1977
_chemical_compound_source        natural
_chemical_formula_structural     'Cu2 (O H)2 (C O3)'
_chemical_formula_sum            'C H2 Cu2 O5'
_chemical_name_mineral           Malachite
_chemical_name_systematic        'Dicopper dihydroxide carbonate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 98.75
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.502
_cell_length_b                   11.974
_cell_length_c                   3.24
_cell_volume                     364.3
_database_code_amcsd             0010795
_exptl_crystal_density_diffrn    4.031
_exptl_crystal_density_meas      4.05
_cod_database_code               5000043
Baur, W H; Naturwissenschaften 49 (1962) 464–464; doi:

data_5000044
_journal_name_full               Naturwissenschaften
_journal_page_first              464
_journal_page_last               464
_journal_volume                  49
_journal_year                    1962
_chemical_name_mineral           Melanterite
_chemical_name_systematic        'Iron sulfate heptahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 105.6(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.07(2)
_cell_length_b                   6.51(2)
_cell_length_c                   11.04(2)
_cell_volume                     974.0
_exptl_crystal_density_meas      1.89
_refine_ls_R_factor_all          0.065
_cod_database_code               5000044
A Refinement of the Structure of Barite
Colville, A A; Staudhammer, K; American Mineralogist 52 (1967) 1877–1880; doi:

data_5000045
_publ_section_title              'A Refinement of the Structure of Barite'
_journal_name_full               'American Mineralogist'
_journal_page_first              1877
_journal_page_last               1880
_journal_volume                  52
_journal_year                    1967
_chemical_formula_structural     'Ba S O4'
_chemical_formula_sum            'Ba O4 S'
_chemical_name_mineral           Barite
_chemical_name_systematic        'Barium sulfate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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                   8.884(4)
_cell_length_b                   5.458(3)
_cell_length_c                   7.153(3)
_cell_volume                     346.8
_refine_ls_R_factor_all          0.051
_cod_duplicate_entry             1000037
_cod_database_code               5000045
Fuess, H; Kratz, T; Toepel-Schadt, J; Miehe, G; Zeitschrift fuer Kristallographie (149,1979-) 179 (1987) 335–346; doi:

data_5000046
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              335
_journal_page_last               346
_journal_volume                  179
_journal_year                    1987
_chemical_name_mineral           Arsenopyrite
_chemical_name_systematic        'Iron arsenic sulfide'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'C 1 1 21/d'
_cell_angle_alpha                90
_cell_angle_beta                 89.84(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.5456(7)
_cell_length_b                   9.451(2)
_cell_length_c                   5.6492(8)
_cell_volume                     349.5
_cod_database_code               5000046
Crystal and Molecular Structure and Absolute Configuration of Ethyl Chlorophyllide a Dihydrate. Model for the Different Spectral Forms of Chlorophyll a
Chow, H.-C.; Serlin, R.; Strouse, C. E.; Journal of the American Chemical Society 97 (1975) 7230–7237; doi:10.1021/ja00858a006

data_5000048
_publ_section_title
;
 Crystal and Molecular Structure and Absolute Configuration of Ethyl
 Chlorophyllide a Dihydrate. Model for the Different Spectral Forms of
 Chlorophyll a
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7230
_journal_page_last               7237
_journal_paper_doi               10.1021/ja00858a006
_journal_volume                  97
_journal_year                    1975
_chemical_formula_sum            'C37 H42 Mg N4 O7'
_space_group_IT_number           144
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.859(1)
_cell_length_b                   8.859(1)
_cell_length_c                   38.119(5)
_cod_original_formula_sum        'C37 H42 Mg1 N4 O7'
_cod_database_code               5000048
J.C.Huffman; Private Communication  (2001) –; doi:

data_5000049
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety
;
C3 H6 O1
;
_chemical_formula_sum            'C3 H6 O'
_chemical_name_systematic
;
Acetone
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3925(17)
_cell_length_b                   5.3424(14)
_cell_length_c                   10.733(3)
_cell_volume                     366.546
_diffrn_ambient_temperature      113
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.052
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.0491
_cod_original_formula_sum        'C3 H6 O1'
_cod_database_code               5000049
Structure of vancomycin and its complex with acetyl-D-alanyl-D-alanine
Sheldrick, George M.; Jones, Peter G.; Kennard, Olga; Williams, Dudley H.; Smith, Gerald A.; Nature (London, United Kingdom) 271 (1978) 223–; doi:10.1038/271223a0

data_5000050
_publ_section_title
;
 Structure of vancomycin and its complex with acetyl-D-alanyl-D-alanine
;
_journal_coden_ASTM              NATUAS
_journal_issue                   5642
_journal_name_full               'Nature (London, United Kingdom)'
_journal_page_first              223
_journal_paper_doi               10.1038/271223a0
_journal_volume                  271
_journal_year                    1978
_chemical_formula_moiety
;
C66 H74 Cl2 N8 O25,x(H2 O1)
;
_chemical_formula_sum            'C66 H76 Cl2 N8 O26'
_chemical_name_systematic
;
Carboxy-decarboxamido-vancomycin hydrate
;
_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                   13.926(5)
_cell_length_b                   21.578(5)
_cell_length_c                   33.802(14)
_cell_volume                     10157.340
_diffrn_ambient_temperature      ?
_refine_ls_R_factor_gt           0.16
_refine_ls_wR_factor_gt          0.16
_cod_database_code               5000050
M.Dockner; N.A.Sasaki; C.Riche; P.Potier; Liebigs Ann.Chem.  (1997) 1267–; doi:

data_5000052
_journal_name_full               'Liebigs Ann.Chem.'
_journal_page_first              1267
_journal_year                    1997
_chemical_formula_moiety
;
C8 H18 N1 O1 1+,Cl1 1-
;
_chemical_formula_sum            'C8 H18 Cl N O'
_chemical_melting_point          493.15
_chemical_name_common
;
(+)-Pseudoconhydrine hydrochloride
;
_chemical_name_systematic
;
(2S,5S)-2-Propyl-5-hydroxypyridinium chloride
;
_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                   7.442(2)
_cell_length_b                   9.400(2)
_cell_length_c                   14.644(3)
_cell_volume                     1024.418
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.17
_refine_ls_R_factor_gt           3.0
_refine_ls_wR_factor_gt          3.0
_cod_original_formula_sum        'C8 H18 Cl1 N1 O1'
_cod_database_code               5000052
Crystal structure of aspartame, a peptide sweetener
Hatada, M.; Jancarik, J.; Graves, B.; Kim, Sung-Hou; Journal of the American Chemical Society 107 (1985) 4279–4282; doi:10.1021/ja00300a034

data_5000054
_publ_section_title
;
 Crystal structure of aspartame, a peptide sweetener
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4279
_journal_page_last               4282
_journal_paper_doi               10.1021/ja00300a034
_journal_volume                  107
_journal_year                    1985
_chemical_formula_sum            'C14 H19 N2 O5.5'
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.685(5)
_cell_length_b                   17.685(5)
_cell_length_c                   4.919(2)
_cod_database_code               5000054
Vanillin-I
Velavan, R.; Sureshkumar, P.; Sivakumar, K.; Natarajan, S.; Acta Crystallographica Section C 51 (1995) 1131–1133; doi:10.1107/S0108270194011923

data_5000055
_publ_section_title
;
 Vanillin-I
;
_journal_coeditor_code           LI1126
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1133
_journal_paper_doi               10.1107/S0108270194011923
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H8 O3'
_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                 115.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.049(1)
_cell_length_b                   7.8740(8)
_cell_length_c                   15.017(1)
_cod_duplicate_entry             2003578
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000055
Crystal structure of (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol, (-)-menthol
Bombicz, P.; Buschmann, J.; Luger, P.; Dung, Nguyen Xuan; Nam, Chu Ba; Zeitschrift für Kristallographie - Crystalline Materials 214 (1999) 420–423; doi:10.1524/zkri.1999.214.7.420

data_5000057
_publ_section_title
;
 Crystal structure of (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol, (-)-menthol
;
_journal_issue                   7
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              420
_journal_page_last               423
_journal_paper_doi               10.1524/zkri.1999.214.7.420
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C10 H20 O'
_space_group_IT_number           144
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   21.262(10)
_cell_length_b                   21.262(10)
_cell_length_c                   5.984(5)
_cod_original_formula_sum        'C10 H20 O1'
_cod_database_code               5000057
A combinatorial chemistry approach to new materials for nonlinear optics. II. 4,4-Dimethylaminocinnamaldehyde and a molecular complex of 4-methoxycinnamaldehyde with 2,4-dinitroaniline
Nesterov, Vladimir N.; Timofeeva, Tatiana V.; Antipin, Mikhail Yu.; Clark, Ronald D.; Acta Crystallographica Section C 56 (2000) 976–978; doi:10.1107/S0108270100006351

data_5000059
_publ_section_title
;
 A combinatorial chemistry approach to new materials for nonlinear optics.
 II. 4,4-Dimethylaminocinnamaldehyde and a molecular complex of
 4-methoxycinnamaldehyde with 2,4-dinitroaniline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              976
_journal_page_last               978
_journal_paper_doi               10.1107/S0108270100006351
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C11 H13 N O'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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_formula_units_Z            8
_cell_length_a                   10.040(6)
_cell_length_b                   7.733(3)
_cell_length_c                   25.620(13)
_cod_duplicate_entry             2011195
_cod_original_formula_sum        'C11 H13 N1 O1'
_cod_database_code               5000059
Structure and inclusion characteristics of (R,R)-(‒)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol
Toda, Fumio; Tanaka, Koichi; Stein, Zafra; Goldberg, Israel; Journal of the Chemical Society, Perkin Transactions 2  (1993) 2359–2361; doi:10.1039/P29930002359

data_5000061
_publ_section_title
;
 Structure and inclusion characteristics of
 (R,R)-(--)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol
;
_journal_issue                   12
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2
;
_journal_page_first              2359
_journal_page_last               2361
_journal_paper_doi               10.1039/P29930002359
_journal_year                    1993
_chemical_formula_sum            'C70 H76 O8'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.49(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.27(1)
_cell_length_b                   12.565(1)
_cell_length_c                   14.353(1)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               5000061
X-ray crystal analysis of the substrates of aconitase. IX. A refinement of the structure of anhydrous citric acid
Glusker, J. P.; Minkin, J. A.; Patterson, A. L.; Acta Crystallographica Section B 25 (1969) 1066–1072; doi:10.1107/S0567740869003542

data_5000063
_publ_section_title
;
 X-ray crystal analysis of the substrates of aconitase.
 IX. A refinement of the structure of anhydrous citric acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1066
_journal_page_last               1072
_journal_paper_doi               10.1107/S0567740869003542
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'C6 H8 O7'
_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                 111.22(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.817(16)
_cell_length_b                   5.628(7)
_cell_length_c                   11.465(15)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               5000063
The crystal and molecular structure of β-d-fructose, with emphasis on anomeric effect and hydrogen-bond interactions
Kanters, J. A.; Roelofsen, G.; Alblas, B. P.; Meinders, I.; Acta Crystallographica Section B 33 (1977) 665–672; doi:10.1107/S0567740877004439

data_5000065
_publ_section_title
;
 The crystal and molecular structure of \b-d-fructose, with emphasis on
 anomeric effect and hydrogen-bond interactions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              665
_journal_page_last               672
_journal_paper_doi               10.1107/S0567740877004439
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'C6 H12 O6'
_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                   8.088(2)
_cell_length_b                   9.204(4)
_cell_length_c                   10.034(15)
_cod_database_code               5000065
α-D-Glucose: Precise Determination of Crystal and Molecular Structure by Neutron-Diffraction Analysis
Brown, G. M.; Levy, H. A.; Science 147 (1965) 1038–1039; doi:10.1126/science.147.3661.1038-a

data_5000067
_publ_section_title
;
 \a-D-Glucose: Precise Determination of Crystal and Molecular Structure
 by Neutron-Diffraction Analysis
;
_journal_issue                   3661
_journal_name_full               Science
_journal_page_first              1038
_journal_page_last               1039
_journal_paper_doi               10.1126/science.147.3661.1038-a
_journal_volume                  147
_journal_year                    1965
_chemical_formula_sum            'C6 H12 O6'
_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                   10.36
_cell_length_b                   14.84
_cell_length_c                   4.97
_cod_database_code               5000067
The Crystal and Molecular Structure of β-Lactose
Hirotsu, Ken; Shimada, Akira; Bulletin of the Chemical Society of Japan 47 (1974) 1872–1879; doi:10.1246/bcsj.47.1872

data_5000068
_publ_section_title
;
 The Crystal and Molecular Structure of \b-Lactose
;
_journal_issue                   8
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              1872
_journal_page_last               1879
_journal_paper_doi               10.1246/bcsj.47.1872
_journal_volume                  47
_journal_year                    1974
_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                 91.31(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.839(6)
_cell_length_b                   13.349(6)
_cell_length_c                   4.954(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000068
The crystal structure of free base cocaine, C~17~H~21~NO~4~
Hrynchuk, Ronald J.; Barton, Richard J.; Robertson, Beverley E.; Canadian Journal of Chemistry 61 (1983) 481–487; doi:10.1139/v83-085

data_5000070
_publ_section_title
;
 The crystal structure of free base cocaine, C~17~H~21~NO~4~
;
_journal_issue                   2
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              481
_journal_page_last               487
_journal_paper_doi               10.1139/v83-085
_journal_volume                  61
_journal_year                    1983
_chemical_formula_sum            'C17 H21 N O4'
_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                 106.92(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.130(1)
_cell_length_b                   9.866(2)
_cell_length_c                   8.445(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C17 H21 N1 O4'
_cod_database_code               5000070