LMucko/crystallography-open-database huggingface dataset:
The crystal structure of aklimaite, Ca4[Si2O5(OH)2](OH)4*5H2O
Zubkova, N. V.; Pekov, I. V.; Pushcharovsky, D. Y.; Zadov, A. E.; Chukanov, N. V.; Zeitschrift fur Kristallographie 227 (2012) 452–455; doi:

data_9017887
_publ_section_title
;
 The crystal structure of aklimaite, Ca4[Si2O5(OH)2](OH)4*5H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              452
_journal_page_last               455
_journal_volume                  227
_journal_year                    2012
_chemical_compound_source
'Mount Lakargi in KabardinoBalkaria, North Caucasus, Russia'
_chemical_formula_sum            'Ca4 H16 O16 Si2'
_chemical_name_mineral           Aklimaite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.25
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.907
_cell_length_b                   3.6528
_cell_length_c                   13.068
_cell_volume                     717.483
_database_code_amcsd             0019808
_exptl_crystal_density_diffrn    2.262
_cod_data_source_file            inputs/fixed/split/13311.cif
_cod_data_source_block           13311
_cod_original_formula_sum        'Ca4 Si2 O16 H16'
_cod_database_code               9017887
Twinnite, Pb0.8Tl0.1Sb1.3As0.8S4, the OD character and the question of its polytypism
Makovicky, E.; Topa, D.; Zeitschrift fur Kristallographie 227 (2012) 468–475; doi:

data_9017888
_publ_section_title
;
 Twinnite, Pb0.8Tl0.1Sb1.3As0.8S4, the OD character and the question of its polytypism
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              468
_journal_page_last               475
_journal_volume                  227
_journal_year                    2012
_chemical_compound_source        'Jas Roux, France'
_chemical_formula_sum            'As0.745 Pb0.98 S4 Sb1.275'
_chemical_name_mineral           Twinnite
_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                 91.061
_cell_angle_gamma                90
_cell_length_a                   7.997
_cell_length_b                   19.517
_cell_length_c                   8.634
_cell_formula_units_Z            8
_cell_volume                     1347.342
_database_code_amcsd             0019818
_exptl_crystal_density_diffrn    5.348
_cod_data_source_file            inputs/fixed/split/13312.cif
_cod_data_source_block           13312
_cod_original_formula_sum        'Pb.98 Sb1.275 As.745 S4'
_cod_database_code               9017888
X-ray crystallography of simple molecular solids up to megabar pressures: application to solid oxygen and carbon dioxide
Datchi, F.; Weck, G.; Zeitschrift fur Kristallographie 229 (2014) 135–157; doi:

data_9017889
_publ_section_title
;
 X-ray crystallography of simple molecular solids up to megabar pressures:
 application to solid oxygen and carbon dioxide
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              135
_journal_page_last               157
_journal_volume                  229
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O2'
_chemical_name_mineral           Oxygen
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.3
_cell_angle_gamma                90
_cell_length_a                   7.97
_cell_length_b                   5.633
_cell_length_c                   3.711
_cell_formula_units_Z            8
_cell_volume                     149.359
_database_code_amcsd             0020612
_exptl_crystal_density_diffrn    2.846
_cod_data_source_file            inputs/fixed/split/13313.cif
_cod_data_source_block           13313
_cod_depositor_comments
;

2024-05-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            O
_cod_database_code               9017889
Old defined minerals with complex, still unresolved structures: the case of stutzite, Ag5-xTe3 Note: type sample
Bindi, L.; Keutsch, F. N.; Zeitschrift fur Kristallographie 233 (2018) 247–253; doi:

data_9017890
_publ_section_title
;
 Old defined minerals with complex, still unresolved structures:
 the case of stutzite, Ag5-xTe3
 Note: type sample
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              247
_journal_page_last               253
_journal_volume                  233
_journal_year                    2018
_chemical_compound_source
'May Day mine, La Plata District, Colorado, USA'
_chemical_formula_sum            'Ag10.96 Te7'
_chemical_name_mineral           Stutzite
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.454
_cell_length_b                   13.454
_cell_length_c                   8.459
_cell_formula_units_Z            3
_cell_volume                     1326.027
_database_code_amcsd             0020693
_exptl_crystal_density_diffrn    7.797
_cod_data_source_file            inputs/fixed/split/13314.cif
_cod_data_source_block           13314
_cod_database_code               9017890
Crystal-chemistry of sulfates From the Apuan Alps (Tuscany, Italy). III. Mg-rich sulfate assemblages from the Fornovolasco mining complex
Mauro, D.; Biagioni, C.; Pasero, M.; Skogby, H.; Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A 126 (2019) 33–44; doi:

data_9017891
_publ_section_title
;
 Crystal-chemistry of sulfates From the Apuan Alps (Tuscany, Italy).
 III. Mg-rich sulfate assemblages from the Fornovolasco mining complex
;
_journal_name_full
'Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A'
_journal_page_first              33
_journal_page_last               44
_journal_volume                  126
_journal_year                    2019
_chemical_compound_source        'Fornovolasco, Apuan Alps, Tuscany, Italy'
_chemical_formula_sum            'Al F Fe0.02 H34 Mg0.98 O25 S2'
_chemical_name_mineral           Wilcoxite
_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                79.604
_cell_angle_beta                 80.163
_cell_angle_gamma                62.475
_cell_formula_units_Z            1
_cell_length_a                   6.6749
_cell_length_b                   6.7730
_cell_length_c                   14.9076
_cell_volume                     584.900
_database_code_amcsd             0020906
_exptl_crystal_density_diffrn    1.616
_cod_data_source_file            inputs/fixed/split/14377.cif
_cod_data_source_block           14377
_cod_original_formula_sum        '(Mg.98 Fe.02) Al S2 O25 F H34'
_cod_database_code               9017891
Crystal-chemistry of sulfates From the Apuan Alps (Tuscany, Italy). III. Mg-rich sulfate assemblages from the Fornovolasco mining complex
Mauro, D.; Biagioni, C.; Pasero, M.; Skogby, H.; Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A 126 (2019) 33–44; doi:

data_9017892
_publ_section_title
;
 Crystal-chemistry of sulfates From the Apuan Alps (Tuscany, Italy).
 III. Mg-rich sulfate assemblages from the Fornovolasco mining complex
;
_journal_name_full
'Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A'
_journal_page_first              33
_journal_page_last               44
_journal_volume                  126
_journal_year                    2019
_chemical_compound_source        'Fornovolasco, Apuan Alps, Tuscany, Italy'
_chemical_formula_sum            'Fe0.17 H14 Mg0.83 O11 S'
_chemical_name_mineral           Epsomite
_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            4
_cell_length_a                   11.8664
_cell_length_b                   12.0150
_cell_length_c                   6.8598
_cell_volume                     978.035
_database_code_amcsd             0020907
_exptl_crystal_density_diffrn    1.710
_cod_data_source_file            inputs/fixed/split/14378.cif
_cod_data_source_block           14378
_cod_original_formula_sum        '(Mg.83 Fe.17) S O11 H14'
_cod_database_code               9017892
Natrowalentaite, a new mineral from the Griffins Find gold deposit, Western Australia Note: T = 100 K
Grey, I. E.; Mumme, G.; Kampf, A. R.; MacRae, C. M.; Wilson, N. C.; Australian Journal of Mineralogy 20 (2019) 7–15; doi:

data_9017893
_publ_section_title
;
 Natrowalentaite, a new mineral from the Griffins Find gold deposit, Western Australia
 Note: T = 100 K
;
_journal_name_full               'Australian Journal of Mineralogy'
_journal_page_first              7
_journal_page_last               15
_journal_volume                  20
_journal_year                    2019
_chemical_compound_source        'Griffins Find gold deposit, Western Australia'
_chemical_formula_sum            'As1.768 Fe2.686 H10.8 Na1.48 O20.36 P2 W0.664'
_chemical_name_mineral           Natrowalentalte
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.770
_cell_length_b                   7.3250
_cell_length_c                   10.522
_cell_volume                     1986.188
_database_code_amcsd             0020947
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.800
_cod_data_source_file            inputs/fixed/split/14388.cif
_cod_data_source_block           14388
_cod_original_formula_sum        'Fe2.686 W.664 P2 O20.36 As1.768 Na1.48 H10.8'
_cod_database_code               9017893
Remarques sur la structure commune de MgSO4*H2O et de CoSO4*H2O
Coing-Boyat J; Bulletin de la Societe Chimique de France 1971 (1971) 3863–3865; doi:

data_9017894
_publ_section_title
;
 Remarques sur la structure commune de MgSO4*H2O et de CoSO4*H2O
;
_journal_name_full               'Bulletin de la Societe Chimique de France'
_journal_page_first              3863
_journal_page_last               3865
_journal_volume                  1971
_journal_year                    1971
_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                 116.25
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.891
_cell_length_b                   7.624
_cell_length_c                   7.549
_cell_volume                     355.701
_database_code_amcsd             0021023
_exptl_crystal_density_diffrn    2.584
_cod_data_source_file            inputs/fixed/split/14435.cif
_cod_data_source_block           14435
_cod_original_formula_sum        'Mg S O5 H2'
_cod_database_code               9017894
Structure crystalline de la variete rhomboedrique du sulfate ferrique Fe2(SO4)3
Masse, R.; Guitel, J. C.; Perret, R.; Bulletin de la Societe Francaise de Mineralogie et de Cristallographie 96 (1973) 346–349; doi:

data_9017895
_publ_section_title
;
 Structure crystalline de la variete rhomboedrique du sulfate ferrique Fe2(SO4)3
;
_journal_name_full
'Bulletin de la Societe Francaise de Mineralogie et de Cristallographie'
_journal_page_first              346
_journal_page_last               349
_journal_volume                  96
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 O12 S3'
_chemical_name_mineral           Mikasaite
_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_length_a                   8.229
_cell_length_b                   8.229
_cell_length_c                   22.177
_cell_formula_units_Z            6
_cell_volume                     1300.551
_database_code_amcsd             0021007
_exptl_crystal_density_diffrn    3.063
_cod_data_source_file            inputs/fixed/split/14522.cif
_cod_data_source_block           14522
_cod_original_cell_volume        1300.552
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe2 S3 O12'
_cod_database_code               9017895
The crystal structure of roscoelite-1M
Brigatti, M. F.; Caprilli, E.; Marchesini, M.; Poppi, L.; Clays and Clay Minerals 51 (2003) 301–308; doi:

data_9017896
_publ_section_title
;
 The crystal structure of roscoelite-1M
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              301
_journal_page_last               308
_journal_volume                  51
_journal_year                    2003
_chemical_compound_source        'Reppia, Val Graveglia, Italy'
_chemical_formula_sum
'Al0.89 Ba0.006 Fe0.15 K0.994 Mg0.1 Mn0.062 O12 Si3.15 Ti0.006 V1.696'
_chemical_name_mineral           'Roscoelite 1M'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.98
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.292
_cell_length_b                   9.131
_cell_length_c                   10.206
_cell_volume                     484.139
_database_code_amcsd             0020944
_exptl_crystal_density_diffrn    3.053
_cod_data_source_file            inputs/fixed/split/14665.cif
_cod_data_source_block           14665
_cod_original_formula_sum
'(Ba.006 K.994) Al.89 Fe.15 Mg.1 Mn.062 V1.696 Ti.006 Si3.15 O12'
_cod_database_code               9017896
_cod_duplicate_entry 1532717
Poirierite, a dense metastable polymorph of magnesium iron silicate in shocked meteorites
Tomioka, N.; Bindi, L.; Okuchi, T.; Miyahara, M.; Iitaka, T.; Li, Z.; Kawatsu, T.; Xie, X.; Purevjav, N.; Tani, R.; Kodama, Y.; Communications Earth & Environment 2 (2021) –16; doi:

data_9017897
_publ_section_title
;
 Poirierite, a dense metastable polymorph of magnesium iron silicate
 in shocked meteorites
;
_journal_name_full               'Communications Earth & Environment'
_journal_page_last               16
_journal_volume                  2
_journal_year                    2021
_chemical_compound_source        'Suizhou L6 chondrite'
_chemical_formula_sum            'Fe0.038 Mg1.962 O4 Si'
_chemical_name_mineral           Poirierite
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.802
_cell_length_b                   2.905
_cell_length_c                   8.411
_cell_formula_units_Z            2
_cell_volume                     141.766
_database_code_amcsd             0020922
_exptl_crystal_density_diffrn    3.324
_cod_data_source_file            inputs/fixed/split/14670.cif
_cod_data_source_block           14670
_cod_original_formula_sum        'Mg1.962 Fe.038 Si O4'
_cod_database_code               9017897
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_9017898
_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            'Co H2 O5 S'
_chemical_name_mineral           Cobaltkieserite
_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                 116.358
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.963
_cell_length_b                   7.580
_cell_length_c                   7.470
_cell_volume                     353.275
_database_code_amcsd             0021017
_exptl_crystal_density_diffrn    3.253
_cod_data_source_file            inputs/fixed/split/14825.cif
_cod_data_source_block           14825
_cod_original_formula_sum        'Co S O5 H2'
_cod_database_code               9017898
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_9017899
_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            'Co H2 O5 S'
_chemical_name_mineral           Cobaltkieserite
_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                 116.358
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.963
_cell_length_b                   7.580
_cell_length_c                   7.470
_cell_volume                     353.275
_database_code_amcsd             0021018
_exptl_crystal_density_diffrn    3.253
_cod_data_source_file            inputs/fixed/split/14826.cif
_cod_data_source_block           14826
_cod_original_formula_sum        'Co S O5 H2'
_cod_database_code               9017899
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_9017900
_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 Ni O5 S'
_chemical_name_mineral           Dwornikite
_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                 116.892
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.827
_cell_length_b                   7.595
_cell_length_c                   7.400
_cell_volume                     342.205
_database_code_amcsd             0021019
_exptl_crystal_density_diffrn    3.353
_cod_data_source_file            inputs/fixed/split/14827.cif
_cod_data_source_block           14827
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9017900
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_9017901
_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 O5 S Zn'
_chemical_name_mineral           Gunningite
_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                 116.233
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.930
_cell_length_b                   7.584
_cell_length_c                   7.503
_cell_volume                     353.721
_database_code_amcsd             0021020
_exptl_crystal_density_diffrn    3.370
_cod_data_source_file            inputs/fixed/split/14828.cif
_cod_data_source_block           14828
_cod_original_formula_sum        'Zn S O5 H2'
_cod_database_code               9017901
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_9017902
_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            'Fe H2 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                 116.183
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.075
_cell_length_b                   7.541
_cell_length_c                   7.600
_cell_volume                     363.873
_database_code_amcsd             0021021
_exptl_crystal_density_diffrn    3.102
_cod_data_source_file            inputs/fixed/split/14829.cif
_cod_data_source_block           14829
_cod_original_formula_sum        'Fe S O5 H2'
_cod_database_code               9017902