LMucko/crystallography-open-database huggingface dataset:
Structure des sulfates monohydrates, monocliniques, des metaux de transition, MSO4*H2O (M = Mn, Fe, Co, Ni et Zn)
Le Fur, Y.; Coing-Boyat J; Bassi, G.; Comptes Rendus de l'Academie des Sciences Paris  (1966) 632–635; doi:

data_9017903
_publ_section_title
;
 Structure des sulfates monohydrates, monocliniques, des metaux de transition,
 MSO4*H2O (M = Mn, Fe, Co, Ni et Zn)
;
_journal_name_full
'Comptes Rendus de l'Academie des Sciences Paris'
_journal_page_first              632
_journal_page_last               635
_journal_volume                  C262
_journal_year                    1966
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mn O5 S'
_chemical_name_mineral           Szmikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.850
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.124
_cell_length_b                   7.663
_cell_length_c                   7.764
_cell_volume                     381.436
_database_code_amcsd             0021022
_exptl_crystal_density_diffrn    2.943
_cod_data_source_file            inputs/fixed/split/14830.cif
_cod_data_source_block           14830
_cod_original_formula_sum        'Mn S O5 H2'
_cod_database_code               9017903
Tiettaite K4Na12Fe3+Si16O41(OH)4·2H2O: A mineral with a novel type of microporous heteropolyhedral framework
Panikorovskii, T. L.; Pekov, I. V.; Krzhizhanovskaya, M. G.; Yakovenchuk, V. N.; Britven, S. N.; Gurzhiy, V. V.; Bocharov, V. N.; Yapaskurt, V. O.; Krivovichev, S. V.; Crystallography Reports 66 (2021) 76–85; doi:

data_9017904
_publ_section_title
;
 Tiettaite K4Na12Fe3+Si16O41(OH)4&#x00B7;2H2O: A mineral with a novel type of
 microporous heteropolyhedral framework
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              76
_journal_page_last               85
_journal_volume                  66
_journal_year                    2021
_chemical_compound_source
'Khibiny alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum            'Fe H14.1 K4 Na10 O50.3 Si16'
_chemical_name_mineral           Tiettaite
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.866
_cell_length_b                   10.707
_cell_length_c                   17.425
_cell_volume                     5385.514
_database_code_amcsd             0020968
_exptl_crystal_density_diffrn    2.110
_cod_data_source_file            inputs/fixed/split/14974.cif
_cod_data_source_block           14974
_cod_original_formula_sum        'K4 Na10 Fe Si16 O50.3 H14.1'
_cod_database_code               9017904
Crystal structure characterization of natural allantoin from edible lichen Umbilicaria esculenta Note: T = 232 K
Xu, B.; Sung, C.; Han, B.; Crystals 1 (2011) 128–135; doi:

data_9017905
_publ_section_title
;
 Crystal structure characterization of natural allantoin
 from edible lichen Umbilicaria esculenta
 Note: T = 232 K
;
_journal_name_full               Crystals
_journal_page_first              128
_journal_page_last               135
_journal_volume                  1
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C4 H6 N4 O3'
_chemical_name_mineral           Allantoin
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.9080
_cell_angle_gamma                90
_cell_length_a                   8.0004
_cell_length_b                   5.1487
_cell_length_c                   14.7501
_cell_formula_units_Z            4
_cell_volume                     606.799
_database_code_amcsd             0020954
_diffrn_ambient_temperature      232
_exptl_crystal_density_diffrn    1.731
_cod_data_source_file            inputs/fixed/split/14975.cif
_cod_data_source_block           14975
_cod_original_formula_sum        'O3 N4 C4 H6'
_cod_database_code               9017905
Non-stoichiometric nickel arsenides in nature: The structure of orcelite, Ni5-xAs2 (x = 0.25), from the Bon Accord oxide body, South Africa
Bindi, L.; Tredoux, M.; Zaccarini, F.; Miller, D. E.; Garuti, G.; Journal of Alloys and Compounds 601 (2014) 175–178; doi:

data_9017906
_publ_section_title
;
 Non-stoichiometric nickel arsenides in nature: The structure of orcelite,
 Ni5-xAs2 (x = 0.25), from the Bon Accord oxide body, South Africa
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              175
_journal_page_last               178
_journal_volume                  601
_journal_year                    2014
_chemical_compound_source        'Bon Accord oxide body, South Africa'
_chemical_formula_sum            'As5.79 Fe0.15 Ni14.25 Sb0.06'
_chemical_name_mineral           Orcelite
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.7922
_cell_length_b                   6.7922
_cell_length_c                   12.4975
_cell_formula_units_Z            2
_cell_volume                     499.315
_database_code_amcsd             0020966
_exptl_crystal_density_diffrn    8.552
_cod_data_source_file            inputs/fixed/split/15783.cif
_cod_data_source_block           15783
_cod_original_formula_sum        'Ni14.25 As5.79 Sb.06 Fe.15'
_cod_database_code               9017906
Structure, absolute configuration, and conformation of the antimalarial drug artesunate
Lisgarte, J. N.; Potter, B.; Palmer, R. A.; Chimanuka, B.; Aymami, J.; Journal of Chemical Crystallography 32 (2002) 43–48; doi:

data_9017907
_publ_section_title
;
 Structure, absolute configuration, and conformation of the
 antimalarial drug artesunate
;
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              43
_journal_page_last               48
_journal_volume                  32
_journal_year                    2002
_chemical_formula_sum            'C19 O8'
_chemical_name_mineral           Artesunate
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.837
_cell_length_b                   10.517
_cell_length_c                   18.7594
_cell_formula_units_Z            4
_cell_volume                     1940.767
_database_code_amcsd             0020945
_exptl_crystal_density_diffrn    1.219
_cod_data_source_file            inputs/fixed/split/15972.cif
_cod_data_source_block           15972
_cod_original_formula_sum        'O8 C19'
_cod_database_code               9017907
Posepnyite, a new Hg-rich member of the tetrahedrite group from Pribram, Czech Republic
Skacha, P.; Sejkora, J.; Plasil, J.; Makovicky, E.; Journal of Geosciences 65 (2020) 173–186; doi:

data_9017908
_publ_section_title
;
 Posepnyite, a new Hg-rich member of the tetrahedrite group from Pribram, Czech Republic
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              173
_journal_page_last               186
_journal_volume                  65
_journal_year                    2020
_chemical_compound_source        'Pribram, Czech Republic'
_chemical_formula_sum            'Ag0.42 Cu6.678 Hg2.922 Sb4 Se12.576'
_chemical_name_mineral           Posepnyite
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.9636
_cell_length_b                   10.9636
_cell_length_c                   10.9636
_cell_formula_units_Z            2
_cell_volume                     1317.830
_database_code_amcsd             0020977
_exptl_crystal_density_diffrn    6.390
_cod_data_source_file            inputs/fixed/split/16124.cif
_cod_data_source_block           16124
_cod_original_cell_volume        1317.831
_cod_original_formula_sum        'Cu6.678 Hg2.922 Ag.42 Sb4 Se12.576'
_cod_database_code               9017908
Structure refinement, hydrogen-bond system and vibrational spectroscopy of hohmannite, Fe3+2[O(SO4)2]*8H2O
Ventruti, G.; Ventura, G. D.; Orlando, R.; Scordari, F.; Mineralogical Magazine 79 (2015) 11–24; doi:

data_9017909
_publ_section_title
;
 Structure refinement, hydrogen-bond system and vibrational spectroscopy of
 hohmannite, Fe3+2[O(SO4)2]*8H2O
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              11
_journal_page_last               24
_journal_volume                  79
_journal_year                    2015
_chemical_compound_source        'Sierra Gorda, Chile'
_chemical_formula_sum            'Fe2 H16 O17 S2'
_chemical_name_mineral           Hohmannite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.547
_cell_angle_beta                 90.612
_cell_angle_gamma                107.375
_cell_length_a                   9.1428
_cell_length_b                   10.9346
_cell_length_c                   7.2168
_cell_formula_units_Z            2
_cell_volume                     688.463
_database_code_amcsd             0021030
_exptl_crystal_density_diffrn    2.238
_cod_data_source_file            inputs/fixed/split/18631.cif
_cod_data_source_block           18631
_cod_original_formula_sum        'Fe2 S2 O17 H16'
_cod_database_code               9017909
Imayoshiite, Ca3Al(CO3)[B(OH)4](OH)6*12H2O, a new mineral of the ettringite group from Ise City, Mie Prefecture, Japan
Nishio-Hamane D; Ohnishi, M.; Momma, K.; Shimobayashi, N.; Miyawaki, R.; Minakawa, T.; Inaba, S.; Mineralogical Magazine 79 (2015) 413–423; doi:

data_9017910
_publ_section_title
;
 Imayoshiite, Ca3Al(CO3)[B(OH)4](OH)6*12H2O, a new mineral of the ettringite
 group from Ise City, Mie Prefecture, Japan
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              413
_journal_page_last               423
_journal_volume                  79
_journal_year                    2015
_chemical_compound_source        'Ise City, Mie Prefecture, Japan'
_chemical_formula_sum            'C H27 Al0.89 B0.94 Ca3 O25 S0.06 Si0.11'
_chemical_name_mineral           Imayoshiite
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.0459
_cell_length_b                   11.0459
_cell_length_c                   10.61502
_cell_formula_units_Z            2
_cell_volume                     1121.640
_database_code_amcsd             0021028
_exptl_crystal_density_diffrn    1.773
_cod_data_source_file            inputs/fixed/split/18643.cif
_cod_data_source_block           18643
_cod_original_formula_sum        'Ca3 (Al.89 Si.11) C (B.94 S.06) O25 H27'
_cod_database_code               9017910
Crystal structure of amarantite
Susse, P.; Naturwissenschaften 54 (1967) 642–643; doi:

data_9017911
_publ_section_title
;
 Crystal structure of amarantite
;
_journal_name_full               Naturwissenschaften
_journal_page_first              642
_journal_page_last               643
_journal_volume                  54
_journal_year                    1967
_chemical_compound_source        'Quetena, Chile'
_chemical_formula_sum            'Fe H7 O8 S'
_chemical_name_mineral           Amarantite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.65
_cell_angle_beta                 90.36
_cell_angle_gamma                97.2
_cell_formula_units_Z            4
_cell_length_a                   8.976
_cell_length_b                   11.678
_cell_length_c                   6.698
_cell_volume                     693.052
_database_code_amcsd             0021025
_exptl_crystal_density_diffrn    2.137
_cod_data_source_file            inputs/fixed/split/18886.cif
_cod_data_source_block           18886
_cod_original_formula_sum        'Fe S O8 H7'
_cod_database_code               9017911
Crystal chemistry, Mossbauer spectroscopy. and thermodynamic properties of botryogen
Majzlan, J.; Plasil, J.; Dachs, E.; Benisek, A.; Koch, C. B.; Neues Jahrbuch fur Mineralogie, Abhandlungen 193 (2016) 147–159; doi:

data_9017912
_publ_section_title
;
 Crystal chemistry, Mossbauer spectroscopy. and thermodynamic properties of botryogen
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              147
_journal_page_last               159
_journal_volume                  193
_journal_year                    2016
_chemical_compound_source        'Nuevo Cuyo, Argentina'
_chemical_formula_sum            'Fe H15 Mg0.773 Mn0.047 O16 S2 Zn0.165'
_chemical_name_mineral           Botryogen
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.125
_cell_angle_gamma                90
_cell_length_a                   10.4983
_cell_length_b                   17.8372
_cell_length_c                   7.1154
_cell_formula_units_Z            4
_cell_volume                     1311.681
_database_code_amcsd             0021024
_exptl_crystal_density_diffrn    2.143
_cod_data_source_file            inputs/fixed/split/18949.cif
_cod_data_source_block           18949
_cod_original_formula_sum        'Mg.773 Zn.165 Mn.047 Fe S2 O16 H15'
_cod_database_code               9017912
Sulla struttura della amarantite
Giacovazzo, C.; Menchetti, S.; Rendiconti della Societa Italiana di Mineralogia e Petrologia 25 (1969) 399–406; doi:

data_9017913
_publ_section_title
;
 Sulla struttura della amarantite
;
_journal_name_full
'Rendiconti della Societa Italiana di Mineralogia e Petrologia'
_journal_page_first              399
_journal_page_last               406
_journal_volume                  25
_journal_year                    1969
_chemical_compound_source        'not given'
_chemical_formula_sum            'Fe H7 O8 S'
_chemical_name_mineral           Amarantite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.58
_cell_angle_beta                 90.28
_cell_angle_gamma                97.28
_cell_formula_units_Z            4
_cell_length_a                   8.935
_cell_length_b                   11.631
_cell_length_c                   6.661
_cell_volume                     683.293
_database_code_amcsd             0021027
_exptl_crystal_density_diffrn    2.167
_cod_data_source_file            inputs/fixed/split/19871.cif
_cod_data_source_block           19871
_cod_original_formula_sum        'Fe S O8 H7'
_cod_database_code               9017913
Structure refinements of coquimbite and paracoquimbite from the Hongshan Cu-Au deposit, NW China
Yang, Z.; Giester, G.; European Journal of Mineralogy 30 (2018) 849–858; doi:

data_9017914
_publ_section_title
;
 Structure refinements of coquimbite and paracoquimbite from the Hongshan Cu-Au deposit, NW China
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              849
_journal_page_last               858
_journal_volume                  30
_journal_year                    2018
_chemical_compound_source        'Hongshan Cu-Au deposit, NW China'
_chemical_formula_sum            'Al0.062 Fe1.938 H18 O21 S3'
_chemical_name_mineral           Paracoquimbite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   10.9631
_cell_length_b                   10.9631
_cell_length_c                   51.473
_cell_volume                     5357.681
_database_code_amcsd             0021042
_exptl_crystal_density_diffrn    2.084
_cod_data_source_file            inputs/fixed/split/20907.cif
_cod_data_source_block           20907
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe1.938 Al.062 S3 O21 H18'
_cod_database_code               9017914
Structure refinements of coquimbite and paracoquimbite from the Hongshan Cu-Au deposit, NW China
Yang, Z.; Giester, G.; European Journal of Mineralogy 30 (2018) 849–858; doi:

data_9017915
_publ_section_title
;
 Structure refinements of coquimbite and paracoquimbite from the Hongshan Cu-Au deposit, NW China
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              849
_journal_page_last               858
_journal_volume                  30
_journal_year                    2018
_chemical_compound_source        'Hongshan Cu-Au deposit, NW China'
_chemical_formula_sum            'Al0.38 Fe1.621 H18 O21 S3'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   10.9344
_cell_length_b                   10.9344
_cell_length_c                   17.090
_cell_volume                     1769.549
_database_code_amcsd             0021043
_exptl_crystal_density_diffrn    2.068
_cod_data_source_file            inputs/fixed/split/20908.cif
_cod_data_source_block           20908
_cod_original_formula_sum        '(Al.38 Fe1.621) S3 O21 H18'
_cod_database_code               9017915
A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O
Plasil, J.; Petricek, V.; Majzlan, J.; Acta Crystallographica, Section B 73 (2017) 856–862; doi:

data_9017916
_publ_section_title
;
 A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              856
_journal_page_last               862
_journal_volume                  73
_journal_year                    2017
_chemical_compound_source        'Alcaparrosa mine, Chile'
_chemical_formula_sum            'Fe H5 O7 S'
_chemical_name_mineral           Parabutlerite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   7.2226
_cell_length_b                   7.393
_cell_length_c                   20.0542
_cell_volume                     1070.828
_database_code_amcsd             0021044
_exptl_crystal_density_diffrn    2.543
_cod_data_source_file            inputs/fixed/split/20909.cif
_cod_data_source_block           20909
_cod_original_formula_sum        'Fe S O7 H5'
_cod_database_code               9017916
New phases in the hydrous ferric sulfate system, a supporting argument that the mineral lausenite is of formula Fe2(SO4)3*5H2O and the crystal structure refinement and hydrogen bonding scheme of the minerals quenstedtite and romerite
Westland, R. E.; Master's  (2012) –; doi:

data_9017917
_publ_section_title
;
 New phases in the hydrous ferric sulfate system, a supporting argument that
 the mineral lausenite is of formula Fe2(SO4)3*5H2O and the crystal structure
 refinement and hydrogen bonding scheme of the minerals quenstedtite and romerite
;
_journal_name_full               Master's
_journal_volume                  thesis
_journal_year                    2012
_chemical_compound_source        'Alcaparossa, Chile'
_chemical_formula_sum            'Fe2 H22 O23 S3'
_chemical_name_mineral           Quenstedtite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.633
_cell_angle_beta                 101.553
_cell_angle_gamma                83.745
_cell_length_a                   6.1741
_cell_length_b                   23.5062
_cell_length_c                   6.5282
_cell_formula_units_Z            2
_cell_volume                     918.034
_database_code_amcsd             0021045
_exptl_crystal_density_diffrn    2.164
_cod_data_source_file            inputs/fixed/split/20910.cif
_cod_data_source_block           20910
_cod_original_formula_sum        'Fe2 S3 O23 H22'
_cod_database_code               9017917
New phases in the hydrous ferric sulfate system, a supporting argument that the mineral lausenite is of formula Fe2(SO4)3*5H2O and the crystal structure refinement and hydrogen bonding scheme of the minerals quenstedtite and romerite
Westland, R. E.; Master's  (2012) –; doi:

data_9017918
_publ_section_title
;
 New phases in the hydrous ferric sulfate system, a supporting argument that
 the mineral lausenite is of formula Fe2(SO4)3*5H2O and the crystal structure
 refinement and hydrogen bonding scheme of the minerals quenstedtite and romerite
;
_journal_name_full               Master's
_journal_volume                  thesis
_journal_year                    2012
_chemical_compound_source        'Alcaparossa, Chile'
_chemical_formula_sum            'Fe3 H28 O30 S4'
_chemical_name_mineral           Romerite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.72
_cell_angle_beta                 100.79
_cell_angle_gamma                85.96
_cell_length_a                   6.4274
_cell_length_b                   15.2490
_cell_length_c                   6.3464
_cell_formula_units_Z            1
_cell_volume                     609.400
_database_code_amcsd             0021046
_exptl_crystal_density_diffrn    2.191
_cod_data_source_file            inputs/fixed/split/20911.cif
_cod_data_source_block           20911
_cod_original_formula_sum        'Fe3 S4 O30 H28'
_cod_database_code               9017918