LMucko/crystallography-open-database huggingface dataset:
Refinement of an amesite-2H1 polytype from Postmasburg, South Africa Note: polytype 2H1
Zheng, H.; Bailey, S. W.; Clays and Clay Minerals 45 (1997) 301–310; doi:10.1346/CCMN.1997.0450301

data_9015989
_publ_section_title
;
 Refinement of an amesite-2H1 polytype from Postmasburg, South Africa
 Note: polytype 2H1
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              301
_journal_page_last               310
_journal_paper_doi               10.1346/CCMN.1997.0450301
_journal_volume                  45
_journal_year                    1997
_chemical_compound_source        'Postmasburg, South Africa'
_chemical_formula_sum            'Al2 H4 Mg2 O9 Si'
_chemical_name_mineral           Amesite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_cell_angle_alpha                90.06
_cell_angle_beta                 90.30
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.299
_cell_length_b                   9.181
_cell_length_c                   14.050
_cell_volume                     683.524
_database_code_amcsd             0018811
_exptl_crystal_density_diffrn    2.708
_cod_original_formula_sum        'Mg2 Al2 Si O9 H4'
_cod_database_code               9015989
Structure of an adduct between diammonium dihydrogenphosphate and telluric acid: (NH4)2H2P2O7. Te(OH)6 _cod_database_code 1007225
Averbuch-Pouchot M; Durif, A.; Acta Crystallographica, Section C 48 (1992) 973–975; doi:10.1107/S0108270191013604

data_9015990
_publ_section_title
;
 Structure of an adduct between diammonium dihydrogenphosphate
 and telluric acid: (NH4)2H2P2O7. Te(OH)6
 _cod_database_code 1007225
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              973
_journal_page_last               975
_journal_paper_doi               10.1107/S0108270191013604
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'H26 N4 O20 P4 Te'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.85
_cell_angle_gamma                90
_cell_length_a                   7.651
_cell_length_b                   21.78999
_cell_length_c                   6.689
_cell_formula_units_Z            2
_cell_volume                     1019.932
_database_code_amcsd             0015907
_exptl_crystal_density_diffrn    2.129
_cod_duplicate_entry             1007225
_cod_original_formula_sum        'Te P4 O20 N4 H26'
_cod_database_code               9015990
_amcsd_formula_title             'H13 N2 O10 P2 Te0.5'
A Mo(V) monophosphate with an intersecting tunnel structure: K2Mo2P2O11 _cod_database_code 1001565
Gueho, C.; Borel, M.; Grandin, A.; Leclaire, A.; Raveau, B.; Journal of Solid State Chemistry 104 (1993) 202–208; doi:10.1006/jssc.1993.1154

data_9015991
_publ_section_title
;
 A Mo(V) monophosphate with an intersecting tunnel structure: K2Mo2P2O11
 _cod_database_code 1001565
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              202
_journal_page_last               208
_journal_paper_doi               10.1006/jssc.1993.1154
_journal_volume                  104
_journal_year                    1993
_chemical_formula_sum            'K4 Mo4 O22 P4'
_space_group_IT_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                 97.95
_cell_angle_gamma                90
_cell_length_a                   9.867
_cell_length_b                   10.122
_cell_length_c                   9.903
_cell_formula_units_Z            2
_cell_volume                     979.544
_database_code_amcsd             0013777
_exptl_crystal_density_diffrn    3.445
_cod_duplicate_entry             1001565
_cod_original_formula_sum        'Mo4 P4 K4 O22'
_cod_database_code               9015991
_amcsd_formula_title             K2Mo2P2O11
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from single-crystal X-ray diffraction Note: P = 0.738 GPa
Zhao, J.; Ross, N. L.; Angel, R. J.; Physics and Chemistry of Minerals 31 (2004) 299–305; doi:10.1007/s00269-004-0391-1

data_9015992
_publ_section_title
;
 Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from
 single-crystal X-ray diffraction
 Note: P = 0.738 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              299
_journal_page_last               305
_journal_paper_doi               10.1007/s00269-004-0391-1
_journal_volume                  31
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O3 Sn'
_chemical_name_mineral           Megawite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5043
_cell_length_b                   5.6558
_cell_length_c                   7.8687
_cell_formula_units_Z            4
_cell_volume                     244.962
_database_code_amcsd             0018606
_exptl_crystal_density_diffrn    5.607
_cod_original_formula_sum        'Ca Sn O3'
_cod_database_code               9015992
Untersuchungen ueber die Kristallstruktur von Sesquioxyden und Verbindungen ABO3 _cod_database_code 1010587
Zachariasen, W.; Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1 (1928) 1–165; doi:

data_9015993
_publ_section_title
;
 Untersuchungen ueber die Kristallstruktur von Sesquioxyden und
 Verbindungen ABO3
 _cod_database_code 1010587
;
_journal_name_full
'Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo'
_journal_page_first              1
_journal_page_last               165
_journal_volume                  1
_journal_year                    1928
_chemical_formula_sum            'O3 Y2'
_chemical_name_mineral           Yttriaite-(Y)
_space_group_IT_number           199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.60
_cell_length_b                   10.60
_cell_length_c                   10.60
_cell_formula_units_Z            16
_cell_volume                     1191.016
_database_code_amcsd             0017468
_exptl_crystal_density_diffrn    5.037
_cod_duplicate_entry             1010587
_cod_original_formula_sum        'Y2 O3'
_cod_database_code               9015993
Tungstorhenate heteropolyanions.2.Synthesis and characterization of enneatungstorhenates (V), -(VI), and -(VII) _cod_database_code 1008825
Ortega, F.; Pope, M.; Evans, H.; Inorganic Chemistry 36 (1997) 2166–2169; doi:10.1021/ic961142q

data_9015994
_publ_section_title
;
 Tungstorhenate heteropolyanions.2.Synthesis and characterization of
 enneatungstorhenates (V), -(VI), and -(VII)
 _cod_database_code 1008825
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2166
_journal_page_last               2169
_journal_paper_doi               10.1021/ic961142q
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'Cs2.5 O17.5 Re0.5 W4.5'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.55
_cell_angle_beta                 115.81
_cell_angle_gamma                99.13
_cell_length_a                   10.194
_cell_length_b                   11.503
_cell_length_c                   9.682
_cell_formula_units_Z            2
_cell_volume                     967.654
_database_code_amcsd             0016694
_exptl_crystal_density_diffrn    5.260
_cod_duplicate_entry             1008825
_cod_original_formula_sum        '(W4.5 Re.5) O17.5 Cs2.5'
_cod_database_code               9015994
_amcsd_formula_title             'Cs5 H6 O35 Re W9'
Primary minerals of the Jachymov ore district Sample MP511
Ondrus, P.; Veselovsky, F.; Gabasova, A.; Hlousek, J.; Srein, V.; Vavrnn, I.; Skala, R.; Sejkora, J.; Drabek, M.; Journal of the Czech Geological Society 48 (2003) 19–147; doi:

data_9015995
_publ_section_title
;
 Primary minerals of the Jachymov ore district
 Sample MP511
;
_journal_name_full               'Journal of the Czech Geological Society'
_journal_page_first              19
_journal_page_last               147
_journal_volume                  48
_journal_year                    2003
_chemical_compound_source        'Jachymov, Bohemia, Czech Republic'
_chemical_formula_sum            'As Co0.01 Ni0.97 S0.02'
_chemical_name_mineral           Nickelite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.6190
_cell_length_b                   3.6190
_cell_length_c                   5.036
_cell_volume                     57.121
_database_code_amcsd             0017594
_exptl_crystal_density_diffrn    7.738
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_formula_sum        'Ni.97 Co.01 As S.02'
_cod_database_code               9015995
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L20, ordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9015996
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L20, ordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.308 B3 Ca0.691 F0.679 Fe0.054 H3.321 Li1.611 Mg0.003 Mn0.024 Na0.234 O30.321 Pb0.006 Si6 Ti0.003'
_chemical_name_mineral           Fluor-liddicoatite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.8303
_cell_length_b                   15.8303
_cell_length_c                   7.1017
_cell_formula_units_Z            3
_cell_volume                     1541.243
_database_code_amcsd             0018434
_exptl_crystal_density_diffrn    3.069
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.691 Na.234 Pb.006 Ti.003 Al7.308 Fe.054 Mg.003 Mn.024 Li1.611 Si6 B3 F.679 O30.321 H3.321'
_cod_database_code               9015996
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P21, P = 47.49 GPa
Lavina, B.; Dera, P.; Downs, R. T.; Yang, W.; Sinogeikin, S.; Meng, Y.; Shen, G.; Schiferl, D.; Physical Review B 82 (2010) 064110–064118; doi:10.1103/PhysRevB.82.064110

data_9015997
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P21, P = 47.49 GPa
;
_journal_name_full               'Physical Review B'
_journal_page_first              064110
_journal_page_last               064118
_journal_paper_doi               10.1103/PhysRevB.82.064110
_journal_volume                  82
_journal_year                    2010
_chemical_compound_source        'Invigtut, Greenland'
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.367
_cell_length_b                   4.367
_cell_length_c                   12.74
_cell_formula_units_Z            6
_cell_volume                     210.410
_database_code_amcsd             0017583
_exptl_crystal_density_diffrn    5.486
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9015997
Preparation and crystal structure of potassium manganese cyclodecaphosphate octadecahydrate: K2Mn4P10O30*18H2O _cod_database_code 1008657
Schuelke, U.; Averbuch-Pouchot M; Zeitschrift fur Anorganische und Allgemeine Chemie 620 (1994) 545–550; doi:

data_9015998
_publ_section_title
;
 Preparation and crystal structure of potassium manganese
 cyclodecaphosphate octadecahydrate: K2Mn4P10O30*18H2O
 _cod_database_code 1008657
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              545
_journal_page_last               550
_journal_volume                  620
_journal_year                    1994
_chemical_formula_sum            'K Mn2 O24 P5'
_space_group_IT_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                 105.12
_cell_angle_gamma                90
_cell_length_a                   14.546
_cell_length_b                   15.211
_cell_length_c                   9.860
_cell_formula_units_Z            4
_cell_volume                     2106.092
_database_code_amcsd             0016545
_exptl_crystal_density_diffrn    2.169
_cod_original_formula_sum        'Mn2 K P5 O24'
_cod_database_code               9015998
_amcsd_formula_title             'H36 K2 Mn4 O48 P10'
Structure d'un trimetaphosphate-tellurate de rubidium monohydrate: Te(O H)6 Rb3 P3 H2 O
Boudjada, N.; Durif, A.; Acta Crystallographica, Section B 38 (1982) 595–597; doi:10.1107/S0567740882003458

data_9015999
_publ_section_title
;
 Structure d'un trimetaphosphate-tellurate de rubidium monohydrate:
 Te(O H)6 Rb3 P3 H2 O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              595
_journal_page_last               597
_journal_paper_doi               10.1107/S0567740882003458
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'O16 P3 Rb3 Te'
_space_group_IT_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                 113.27
_cell_angle_gamma                90
_cell_length_a                   15.56
_cell_length_b                   8.358
_cell_length_c                   13.72
_cell_formula_units_Z            4
_cell_volume                     1639.146
_database_code_amcsd             0009754
_exptl_crystal_density_diffrn    2.970
_cod_duplicate_entry             1007086
_cod_original_formula_sum        'Te Rb3 P3 O16'
_cod_database_code               9015999
_amcsd_formula_title             'H8 O16 P3 Rb3 Te'
Structural basis for the anomalous low-temperature thermal expansion behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10 Sample: T = 5 K
Knight, K. S.; Henderson, C. M. B.; European Journal of Mineralogy 19 (2007) 189–200; doi:10.1127/0935-1221/2007/0019-1711

data_9016000
_publ_section_title
;
 Structural basis for the anomalous low-temperature thermal expansion
 behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10
 Sample: T = 5 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.1127/0935-1221/2007/0019-1711
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ba0.5 Cu O10 Si4 Sr0.5'
_chemical_name_mineral           Effenbergerite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.39675
_cell_length_b                   7.39675
_cell_length_c                   15.8465
_cell_formula_units_Z            4
_cell_volume                     866.992
_database_code_amcsd             0007199
_exptl_crystal_density_diffrn    3.435
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.5 Sr.5) Cu Si4 O10'
_cod_database_code               9016000
Revised crystal structure of molybdenum hydroxymonophosphate, (MoO2).(H2O).(P(O3OH)) _cod_database_code 1001833
Biot, C.; Leclaire, A.; Borel, M.; Raveau, B.; Zeitschrift fur Kristallographie 212 (1997) 792–794; doi:

data_9016001
_publ_section_title
;
 Revised crystal structure of molybdenum hydroxymonophosphate,
 (MoO2).(H2O).(P(O3OH))
 _cod_database_code 1001833
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              792
_journal_page_last               794
_journal_volume                  212
_journal_year                    1997
_chemical_formula_sum            'Mo O7 P'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.13
_cell_angle_gamma                90
_cell_length_a                   6.758
_cell_length_b                   6.339
_cell_length_c                   7.054
_cell_formula_units_Z            2
_cell_volume                     283.727
_database_code_amcsd             0011073
_exptl_crystal_density_diffrn    2.796
_cod_duplicate_entry             1001833
_cod_original_formula_sum        'Mo P O7'
_cod_database_code               9016001
_amcsd_formula_title             'H3 Mo O7 P'
Etude comparative des structures Mx W O3 de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes Inx W O3 (x equals a number between 0.12 and 0.33)
Labbe, P. H.; Goreaud, M.; Raveau, B.; Monier, J. C.; Acta Crystallographica, Section B 35 (1979) 1557–1564; doi:10.1107/S0567740879007123

data_9016002
_publ_section_title
;
 Etude comparative des structures Mx W O3 de type bronze hexagonal.
 II. Evolution structurale dans la serie des bronzes Inx W O3
 (x equals a number between 0.12 and 0.33)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1557
_journal_page_last               1564
_journal_paper_doi               10.1107/S0567740879007123
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'In0.598 O9 W3'
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3888
_cell_length_b                   7.3888
_cell_length_c                   7.5007
_cell_formula_units_Z            2
_cell_volume                     354.634
_database_code_amcsd             0009677
_exptl_crystal_density_diffrn    7.157
_cod_duplicate_entry             1001041
_cod_original_formula_sum        'W3 O9 In.598'
_cod_database_code               9016002
_amcsd_formula_title             'In0.18 O3 W'
Crystal structure of the new compound Pb3+xSb3 xS7 xCl1+x(x~0.45): The homologous series Pb(2+2N)(Sb,Pb)(2+2N)S(2+2N)(S,Cl)(4+2N)ClN and its polychalcogenide derivatives (N = 1-3)
Doussier, C.; Moelo, Y.; Meerschaut, A.; Leone, P.; Guillot-Deudon C; Journal of Solid State Chemistry 181 (2008) 920–934; doi:10.1016/j.jssc.2008.01.041

data_9016003
_publ_section_title
;
 Crystal structure of the new compound Pb3+xSb3 xS7 xCl1+x(x~0.45):
 The homologous series Pb(2+2N)(Sb,Pb)(2+2N)S(2+2N)(S,Cl)(4+2N)ClN and
 its polychalcogenide derivatives (N = 1-3)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              920
_journal_page_last               934
_journal_paper_doi               10.1016/j.jssc.2008.01.041
_journal_volume                  181
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl1.45 Pb3.45 S6.55 Sb2.55'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.194
_cell_length_b                   23.035
_cell_length_c                   4.0591
_cell_formula_units_Z            4
_cell_volume                     1420.660
_database_code_amcsd             0019220
_exptl_crystal_density_diffrn    6.016
_cod_original_formula_sum        'Pb3.45 Sb2.55 S6.55 Cl1.45'
_cod_database_code               9016003
_amcsd_formula_title             Pb3.45Sb2.55S6.55Cl1.45
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 650 C Annealing time = 189 min
Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A.; European Journal of Mineralogy 24 (2012) 633–643; doi:10.1127/0935-1221/2012/0024-2223

data_9016004
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F39, disordered at 1000 C for 24 h, then ordered at 650 C
 Annealing time = 189 min
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              633
_journal_page_last               643
_journal_paper_doi               10.1127/0935-1221/2012/0024-2223
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Al1.61 Fe0.391 Mg1.001 O4'
_chemical_name_mineral           Spinel
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.1465
_cell_length_b                   8.1465
_cell_length_c                   8.1465
_cell_formula_units_Z            8
_cell_volume                     540.646
_database_code_amcsd             0019290
_exptl_crystal_density_diffrn    3.774
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.61 Mg1.001 Fe.391 O4'
_cod_database_code               9016004