LMucko/crystallography-open-database huggingface dataset:
Hexaferrum (Fe,Ru),(Fe,Os),(Fe,Ir) - a new mineral Note: sample 6-0662
Mochalov, A. G.; Dmitrenko, G. G.; Rudashevsky, N. S.; Zhernovsky, I. V.; Boldyreva, M. M.; Zapiski Vserossijskogo Mineralogicheskogo Obshchestva 127 (1998) 41–51; doi:

data_9017843
_publ_section_title
;
 Hexaferrum (Fe,Ru),(Fe,Os),(Fe,Ir) - a new mineral
 Note: sample 6-0662
;
_journal_name_full
'Zapiski Vserossijskogo Mineralogicheskogo Obshchestva'
_journal_page_first              41
_journal_page_last               51
_journal_volume                  127
_journal_year                    1998
_chemical_compound_source        Synthetic
_chemical_formula_sum            Os
_chemical_name_mineral           Osmium
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_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                   2.7341
_cell_length_b                   2.7341
_cell_length_c                   4.3197
_cell_formula_units_Z            2
_cell_volume                     27.965
_database_code_amcsd             0020238
_exptl_crystal_density_diffrn    22.588
_cod_data_source_file            inputs/fixed/downloads/20/20433.cif
_cod_data_source_block           20433
_cod_database_code               9017843
Strukturuntersuchung der monoklinen arsenikmodifikation claudetit
Becker, K. A.; Plieth, K.; Stranski, I. N.; Zeitschrift fur Anorganische und Allgemeine Chemie 266 (1951) 293–301; doi:10.1002/zaac.19512660604

data_9017844
_publ_section_title
;
 Strukturuntersuchung der monoklinen arsenikmodifikation claudetit
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              293
_journal_page_last               301
_journal_paper_doi               10.1002/zaac.19512660604
_journal_volume                  266
_journal_year                    1951
_chemical_formula_sum            'As2 O3'
_chemical_name_mineral           Claudetite
_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                 93.88
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.25
_cell_length_b                   12.90
_cell_length_c                   4.53
_cell_volume                     306.091
_database_code_amcsd             0015770
_exptl_crystal_density_diffrn    4.293
_cod_data_source_file            inputs/fixed/downloads/20/20545.cif
_cod_data_source_block           20545
_cod_database_code               9017844
_cod_duplicate_entry             9009797
Ein Fehlstellenuberstruktur - Modell fur gamma-Fe2O3
Sinha, K. P.; Sinha, A. P. B.; Zeitschrift fur Anorganische und Allgemeine Chemie 293 (1957) 228–232; doi:

data_9017845
_publ_section_title
;
 Ein Fehlstellenuberstruktur - Modell fur gamma-Fe2O3
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              228
_journal_page_last               232
_journal_volume                  293
_journal_year                    1957
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe21 H O33'
_chemical_name_mineral           Maghemite
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.35
_cell_length_b                   8.35
_cell_length_c                   8.35
_cell_volume                     582.183
_database_code_amcsd             0020515
_exptl_crystal_density_diffrn    4.854
_cod_data_source_file            inputs/fixed/downloads/20/20547.cif
_cod_data_source_block           20547
_cod_original_formula_sum        'Fe21 O33 H'
_cod_database_code               9017845
Strukturelle untersuchungen an CaSO3*1/2H2O
Schropfer, L.; Zeitschrift fur Anorganische und Allgemeine Chemie 401 (1973) 1–14; doi:

data_9017846
_publ_section_title
;
 Strukturelle untersuchungen an CaSO3*1/2H2O
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              1
_journal_page_last               14
_journal_volume                  401
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 H2 O7 S2'
_chemical_name_mineral           Hannebachite
_space_group_IT_number           60
_space_group_name_Hall           '-P 2ac 2b'
_space_group_name_H-M_alt        'P b n a'
_symmetry_space_group_name_H-M   'P b n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4844
_cell_length_b                   9.8123
_cell_length_c                   10.6629
_cell_volume                     678.447
_database_code_amcsd             0015778
_exptl_crystal_density_diffrn    2.529
_cod_data_source_file            inputs/fixed/downloads/20/20557.cif
_cod_data_source_block           20557
_cod_original_formula_sum        'Ca2 S2 O7 H2'
_cod_database_code               9017846
_cod_duplicate_entry 9009798
Electron deformation density in alpha-boron Note: alpha-phase
Will, G.; Kiefer, B.; Zeitschrift fur Anorganische und Allgemeine Chemie 627 (2001) 2100–2104; doi:

data_9017847
_publ_section_title
;
 Electron deformation density in alpha-boron
 Note: alpha-phase
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              2100
_journal_page_last               2104
_journal_volume                  627
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            B
_chemical_name_mineral           Boron
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9179
_cell_length_b                   4.9179
_cell_length_c                   12.5805
_cell_formula_units_Z            36
_cell_volume                     263.504
_database_code_amcsd             0020597
_exptl_crystal_density_diffrn    2.453
_cod_data_source_file            inputs/fixed/downloads/20/20630.cif
_cod_data_source_block           20630
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9017847
Hochtemperatursynthese und Kristallchemie der Oxotantalate Cr2+0.761Ta2.095O6 und FeTa2O6
Peters, E.; Muller-Buschbaum Hk.; Zeitschrift fur Naturforschung B 50 (1995) 712–716; doi:10.1515/znb-1995-0504

data_9017848
_publ_section_title
;
 Hochtemperatursynthese und Kristallchemie der Oxotantalate
 Cr2+0.761Ta2.095O6 und FeTa2O6
;
_journal_name_full               'Zeitschrift fur Naturforschung B'
_journal_page_first              712
_journal_page_last               716
_journal_paper_doi               10.1515/znb-1995-0504
_journal_volume                  50
_journal_year                    1995
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr0.755 O6 Ta2.033'
_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_formula_units_Z            2
_cell_angle_alpha                90
_cell_angle_beta                 117.152
_cell_angle_gamma                90
_cell_length_a                   4.7476
_cell_length_b                   4.750
_cell_length_c                   10.405
_cell_volume                     208.786
_database_code_amcsd             0018648
_exptl_crystal_density_diffrn    8.003
_cod_data_source_file            inputs/fixed/downloads/20/20684.cif
_cod_data_source_block           20684
_cod_original_formula_sum        'Ta2.033 Cr.755 O6'
_cod_database_code               9017848
_cod_duplicate_entry             2002668
_amcsd_formula_title             Cr0.761Ta2.095O6
Crystallographic analysis of the structure of livingstonite HgSb4S8 from refined data
Borisov, S. V.; Perukhina, N. V.; Magarill, S. A.; Kuratieva, N. V.; Vasil'ev, V. I.; Crystallography Reports 55 (2010) 224–228; doi:

data_9017849
_publ_section_title
;
 Crystallographic analysis of the structure of livingstonite HgSb4S8 from refined data
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              224
_journal_page_last               228
_journal_volume                  55
_journal_year                    2010
_chemical_compound_source        'Khaydarkan, Kyrgyzstan'
_chemical_formula_sum            'Hg S8 Sb4'
_chemical_name_mineral           Livingstonite
_space_group_IT_number           15
_space_group_name_Hall           '-A 2ya'
_space_group_name_H-M_alt        'A 1 2/a 1'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.265
_cell_angle_gamma                90
_cell_length_a                   30.1543
_cell_length_b                   3.9953
_cell_length_c                   21.4262
_cell_formula_units_Z            8
_cell_volume                     2501.740
_database_code_amcsd             0020982
_exptl_crystal_density_diffrn    5.013
_cod_data_source_file            inputs/fixed/downloads/20/20866.cif
_cod_data_source_block           20866
_cod_original_formula_sum        'Hg Sb4 S8'
_cod_database_code               9017849
The pseudobrookite group: crystal chemical features of the armalcolite Fe2+ analogue
Kazheva, O. N.; Zubkova, N. V.; Schafer, C.; Chukanov, N. V.; Pekov, I. V.; Britvin, S. N.; Pushcharovsky, D. Y.; Doklady Earth Sciences 497 (2021) 305–309; doi:

data_9017850
_publ_section_title
;
 The pseudobrookite group: crystal chemical features of the
 armalcolite Fe2+ analogue
;
_journal_name_full               'Doklady Earth Sciences'
_journal_page_first              305
_journal_page_last               309
_journal_volume                  497
_journal_year                    2021
_chemical_compound_source        'Aljorra, Spain'
_chemical_formula_sum            'Fe1.21 Mg0.19 O5 Ti1.6'
_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_length_a                   3.7325
_cell_length_b                   9.7649
_cell_length_c                   9.9902
_cell_formula_units_Z            4
_cell_volume                     364.118
_database_code_amcsd             0020983
_exptl_crystal_density_diffrn    4.174
_cod_data_source_file            inputs/fixed/downloads/20/20867.cif
_cod_data_source_block           20867
_cod_original_formula_sum        'Fe1.21 Mg.19 Ti1.6 O5'
_cod_database_code               9017850
_amcsd_formula_title             FeTi2O5
Thermodynamic and crystallographic properties of kornelite [Fe2(SO4)3*~7.75H2O] and paracoquimbite [Fe2(SO4)3*9H2O]
Ackermann, S.; Lazic, B.; Armbruster, T.; Doyle, S.; Grevel, K. D.; Majzlan, J.; American Mineralogist 94 (2009) 1620–1628; doi:

data_9017851
_publ_section_title
;
 Thermodynamic and crystallographic properties of kornelite [Fe2(SO4)3*~7.75H2O]
 and paracoquimbite [Fe2(SO4)3*9H2O]
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1620
_journal_page_last               1628
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 H12 O19.76 S3'
_chemical_name_mineral           Kornelite
_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                 96.8133
_cell_angle_gamma                90
_cell_length_a                   14.3125
_cell_length_b                   20.1235
_cell_length_c                   5.4310
_cell_formula_units_Z            4
_cell_volume                     1553.177
_database_code_amcsd             0020984
_exptl_crystal_density_diffrn    2.293
_cod_data_source_file            inputs/fixed/split/04994.cif
_cod_data_source_block           04994
_cod_original_formula_sum        'Fe2 S3 O19.76 H12'
_cod_database_code               9017851
Applications of Hirshfeld surfaces to mineralogy: An example of alumohydrocalcite, and the classification of the dundasite group minerals
Stachowicz, M.; Parafiniuk, J.; Wilson, C.; Coles, S.; Wozniak, K.; American Mineralogist 100 (2015) 110–119; doi:

data_9017852
_publ_section_title
;
 Applications of Hirshfeld surfaces to mineralogy: An example of
 alumohydrocalcite, and the classification of the dundasite group minerals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              110
_journal_page_last               119
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        'Nowa Ruda, Poland'
_chemical_formula_sum            'C2 H12 Al2 Ca O14'
_chemical_name_mineral           Alumohydrocalcite
_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                81.8
_cell_angle_beta                 83.9
_cell_angle_gamma                86.5
_cell_length_a                   5.71
_cell_length_b                   6.54
_cell_length_c                   14.64
_cell_formula_units_Z            2
_cell_volume                     537.469
_database_code_amcsd             0020899
_exptl_crystal_density_diffrn    2.188
_cod_data_source_file            inputs/fixed/split/05812.cif
_cod_data_source_block           05812
_cod_original_formula_sum        'Ca Al2 O14 H12 C2'
_cod_database_code               9017852
Smoking gun for thallium geochemistry in volcanic arcs: Nataliyamalikite, TlI, a new thallium mineral from an active fumarole at Avacha Volcano, Kamchatka Peninsula, Russia Note: T = 100 (2) K
Okrugin, V.; Favero, M.; Liu, A.; Etschmann, B.; Plutachina, E.; Mills, S.; Tomkins, A. G.; Lukasheva, M.; Kozlov, V.; Moskaleva, S.; Chubarov, M.; Brugger, J.; American Mineralogist 102 (2017) 1736–1746; doi:

data_9017853
_publ_section_title
;
 Smoking gun for thallium geochemistry in volcanic arcs:
 Nataliyamalikite, TlI, a new thallium mineral from an active
 fumarole at Avacha Volcano, Kamchatka Peninsula, Russia
 Note: T = 100 (2) K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1736
_journal_page_last               1746
_journal_volume                  102
_journal_year                    2017
_chemical_compound_source        'Avacha Volcano, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'Br0.03 Cl0.02 I0.95 Tl'
_chemical_name_mineral           Nataliyamalikite
_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_length_a                   4.5670
_cell_length_b                   12.803
_cell_length_c                   5.202
_cell_formula_units_Z            4
_cell_volume                     304.168
_database_code_amcsd             0020981
_exptl_crystal_density_diffrn    7.164
_cod_data_source_file            inputs/fixed/split/05869.cif
_cod_data_source_block           05869
_cod_original_formula_sum        'Tl (I.95 Br.03 Cl.02)'
_cod_database_code               9017853
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: Sample Mg1.00Fe0.00
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017854
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: Sample Mg1.00Fe0.00
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mg O5 S'
_chemical_name_mineral           Kieserite
_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                 118.002
_cell_angle_gamma                90
_cell_length_a                   6.9103
_cell_length_b                   7.634
_cell_length_c                   7.643
_cell_formula_units_Z            4
_cell_volume                     355.992
_database_code_amcsd             0021008
_exptl_crystal_density_diffrn    2.582
_cod_data_source_file            inputs/fixed/split/05871.cif
_cod_data_source_block           05871
_cod_original_formula_sum        'Mg S O5 H2'
_cod_database_code               9017854
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: Sample Mg0.86Fe0.14
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017855
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: Sample Mg0.86Fe0.14
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.138 H2 Mg0.862 O5 S'
_chemical_name_mineral           Kieserite
_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                 118.138
_cell_angle_gamma                90
_cell_length_a                   6.9379
_cell_length_b                   7.6213
_cell_length_c                   7.6634
_cell_formula_units_Z            4
_cell_volume                     357.319
_database_code_amcsd             0021009
_exptl_crystal_density_diffrn    2.653
_cod_data_source_file            inputs/fixed/split/05872.cif
_cod_data_source_block           05872
_cod_original_formula_sum        '(Mg.862 Fe.138) S O5 H2'
_cod_database_code               9017855
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: Sample Mg0.55Fe0.45
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017856
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: Sample Mg0.55Fe0.45
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.45 H2 Mg0.55 O5 S'
_chemical_name_mineral           Kieserite
_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                 118.304
_cell_angle_gamma                90
_cell_length_a                   6.9889
_cell_length_b                   7.6014
_cell_length_c                   7.7101
_cell_formula_units_Z            4
_cell_volume                     360.632
_database_code_amcsd             0021010
_exptl_crystal_density_diffrn    2.810
_cod_data_source_file            inputs/fixed/split/05873.cif
_cod_data_source_block           05873
_cod_original_formula_sum        '(Mg.55 Fe.45) S O5 H2'
_cod_database_code               9017856
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: Sample Mg0.25Fe0.75
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017857
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: Sample Mg0.25Fe0.75
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.752 H2 Mg0.248 O5 S'
_chemical_name_mineral           Szomolnokite
_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                 118.491
_cell_angle_gamma                90
_cell_length_a                   7.0417
_cell_length_b                   7.579
_cell_length_c                   7.753
_cell_formula_units_Z            4
_cell_volume                     363.659
_database_code_amcsd             0021011
_exptl_crystal_density_diffrn    2.961
_cod_data_source_file            inputs/fixed/split/05874.cif
_cod_data_source_block           05874
_cod_original_formula_sum        '(Mg.248 Fe.752) S O5 H2'
_cod_database_code               9017857