LMucko/crystallography-open-database huggingface dataset:
Monoclinic-trigonal transition in some M(I)3 M'(III) (S O4)3 compounds: The high temperature form of (N H4) In (S O4)3 _cod_database_code 1004126
Jolibois, B.; Laplace, G.; Abraham, F.; Nowogrocki, G.; Journal of Solid State Chemistry 40 (1981) 69–74; doi:10.1016/0022-4596(81)90363-7

data_9016552
_publ_section_title
;
 Monoclinic-trigonal transition in some M(I)3 M'(III) (S O4)3 compounds:
 The high temperature form of (N H4) In (S O4)3
 _cod_database_code 1004126
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              69
_journal_page_last               74
_journal_paper_doi               10.1016/0022-4596(81)90363-7
_journal_volume                  40
_journal_year                    1981
_chemical_formula_sum            'In N3 O12 S3'
_space_group_IT_number           161
_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                   15.531
_cell_length_b                   15.531
_cell_length_c                   9.163
_cell_formula_units_Z            6
_cell_volume                     1914.111
_database_code_amcsd             0013421
_exptl_crystal_density_diffrn    2.316
_cod_duplicate_entry             1004126
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'N3 In S3 O12'
_cod_database_code               9016552
_amcsd_formula_title             'H12 In N3 O12 S3'
High-pressure synthesis, crystal structures, and luminescences properties of europium(II) metasilicate and europium(II)-activated calcium and strontium metasilicates Note: known as the delta-phase
Machida, K. I.; Adachi, G. Y.; Shiokawa, J.; Shimada, M.; Koizumi, M.; Suito, K.; Onodera, A.; Inorganic Chemistry 21 (1982) 1512–1519; doi:10.1021/ic00134a048

data_9016553
_publ_section_title
;
 High-pressure synthesis, crystal structures, and luminescences properties of
 europium(II) metasilicate and europium(II)-activated calcium and
 strontium metasilicates
 Note: known as the delta-phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1512
_journal_page_last               1519
_journal_paper_doi               10.1021/ic00134a048
_journal_volume                  21
_journal_year                    1982
_chemical_formula_sum            'O3 Si Sr'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.01
_cell_angle_beta                 110.57
_cell_angle_gamma                104.01
_cell_length_a                   6.874
_cell_length_b                   6.894
_cell_length_c                   9.717
_cell_formula_units_Z            6
_cell_volume                     418.298
_database_code_amcsd             0016726
_exptl_crystal_density_diffrn    3.899
_cod_original_formula_sum        'Sr Si O3'
_cod_database_code               9016553
_amcsd_formula_title             SrSiO3
Palenzonaite, berzeliite, and manganberzeliite:(As5+,V5+,Si4+)O4 tetrahedra in garnet structures
Nagashima, M.; Armbruster, T.; Mineralogical Magazine 76 (2012) 1081–1097; doi:10.1180/minmag.2012.076.5.02

data_9016554
_publ_section_title
;
 Palenzonaite, berzeliite, and manganberzeliite:(As5+,V5+,Si4+)O4 tetrahedra
 in garnet structures
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1081
_journal_page_last               1097
_journal_paper_doi               10.1180/minmag.2012.076.5.02
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Molinello mine, Italy'
_chemical_formula_sum
'As0.024 Ca2.19 Mn1.978 Na0.81 O12 Si0.21 V2.781'
_chemical_name_mineral           Palenzonaite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.5433
_cell_length_b                   12.5433
_cell_length_c                   12.5433
_cell_formula_units_Z            8
_cell_volume                     1973.492
_database_code_amcsd             0019609
_exptl_crystal_density_diffrn    3.745
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum
'(Ca2.19 Na.81) V2.781 As.024 Si.21 Mn1.978 O12'
_cod_database_code               9016554
K2 Pt H4, a new hydride with rotating planar (Pt H4)^2-^ groups in its high-temperature phase _cod_database_code 1008357
Bronger, W.; Auffermann, G.; Muller, P.; Journal of the Less-Common Metals 116 (1986) 9–15; doi:10.1016/0022-5088(86)90212-2

data_9016555
_publ_section_title
;
 K2 Pt H4, a new hydride with rotating planar (Pt H4)^2-^ groups
 in its high-temperature phase
 _cod_database_code 1008357
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              9
_journal_page_last               15
_journal_paper_doi               10.1016/0022-5088(86)90212-2
_journal_volume                  116
_journal_year                    1986
_chemical_formula_sum            'K2 Pt'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.038
_cell_length_b                   8.038
_cell_length_c                   8.038
_cell_formula_units_Z            4
_cell_volume                     519.331
_database_code_amcsd             0016268
_exptl_crystal_density_diffrn    3.495
_cod_duplicate_entry             1008357
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9016555
_amcsd_formula_title             'H4 K2 Pt'
Ricerche sui sali dei cationi esaidrati.- I. Ipofosfiti esaidrati di metalli bivalenti _cod_database_code 1010365
Ferrari, A.; Colla, C.; Gazzetta Chimica Italiana 67 (1937) 294–301; doi:

data_9016556
_publ_section_title
;
 Ricerche sui sali dei cationi esaidrati.- I. Ipofosfiti esaidrati di
 metalli bivalenti
 _cod_database_code 1010365
;
_journal_name_full               'Gazzetta Chimica Italiana'
_journal_page_first              294
_journal_page_last               301
_journal_volume                  67
_journal_year                    1937
_chemical_formula_sum            'Mg O10 P2'
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.29
_cell_length_b                   10.29
_cell_length_c                   10.29
_cell_formula_units_Z            4
_cell_volume                     1089.547
_database_code_amcsd             0017291
_exptl_crystal_density_diffrn    1.501
_cod_duplicate_entry             1010365
_cod_original_formula_sum        'Mg P2 O10'
_cod_database_code               9016556
_amcsd_formula_title             'H16 Mg O10 P2'
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 520 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9016557
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 520 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.080
_cell_length_b                   6.770
_cell_length_c                   4.522
_cell_measurement_temperature    520
_cell_volume                     155.519
_database_code_amcsd             0019124
_diffrn_ambient_temperature      520
_exptl_crystal_density_diffrn    7.669
_cod_duplicate_entry             2300087
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9016557
High-pressure synthesis, crystal structures, and luminescences properties of europium(II) metasilicate and europium(II)-activated calcium and strontium metasilicates Note: known as the delta-prime-phase
Machida, K. I.; Adachi, G. Y.; Shiokawa, J.; Shimada, M.; Koizumi, M.; Suito, K.; Onodera, A.; Inorganic Chemistry 21 (1982) 1512–1519; doi:10.1021/ic00134a048

data_9016558
_publ_section_title
;
 High-pressure synthesis, crystal structures, and luminescences properties of
 europium(II) metasilicate and europium(II)-activated calcium and
 strontium metasilicates
 Note: known as the delta-prime-phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1512
_journal_page_last               1519
_journal_paper_doi               10.1021/ic00134a048
_journal_volume                  21
_journal_year                    1982
_chemical_formula_sum            'O3 Si Sr'
_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                 117.09
_cell_angle_gamma                90
_cell_length_a                   7.452
_cell_length_b                   6.066
_cell_length_c                   13.479
_cell_formula_units_Z            8
_cell_volume                     542.457
_database_code_amcsd             0016727
_exptl_crystal_density_diffrn    4.009
_cod_original_formula_sum        'Sr Si O3'
_cod_database_code               9016558
_amcsd_formula_title             SrSiO3
Crystal structure solution of hydrated high-alumina cement from X-ray powder diffraction data
Guirado, F.; Gali, S.; Chinchon, S.; Rius, J.; Angewandte Chemie 37 (1998) 72–75; doi:

data_9016559
_publ_section_title
;
 Crystal structure solution of hydrated high-alumina cement
 from X-ray powder diffraction data
;
_journal_name_full               'Angewandte Chemie'
_journal_page_first              72
_journal_page_last               75
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Al2 Ca H15.68 O11.84'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.387
_cell_length_b                   16.387
_cell_length_c                   8.279
_cell_volume                     1925.340
_database_code_amcsd             0017822
_exptl_crystal_density_diffrn    1.549
_cod_original_formula_sum        'Ca Al2 O11.84 H15.68'
_cod_database_code               9016559
_amcsd_formula_title             CaAl2(OH)8(H2O)2*1.84H2O
Etude cristallographique du palladocyanure de baryum. BaPd(CN)4(H2O)4 _cod_database_code 1010798
de Rassenfosse, A.; Pierard, J.; Bulletin de la Societe Royal des Sciences de Liege 4 (1935) 74–79; doi:

data_9016560
_publ_section_title
;
 Etude cristallographique du palladocyanure de baryum. BaPd(CN)4(H2O)4
 _cod_database_code 1010798
;
_journal_name_full
'Bulletin de la Societe Royal des Sciences de Liege'
_journal_page_first              74
_journal_page_last               79
_journal_volume                  4
_journal_year                    1935
_chemical_formula_sum            'Ba Pd'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.63
_cell_angle_gamma                90
_cell_length_a                   11.95
_cell_length_b                   13.82
_cell_length_c                   6.71
_cell_formula_units_Z            4
_cell_volume                     1076.942
_database_code_amcsd             0017539
_exptl_crystal_density_diffrn    1.503
_cod_database_code               9016560
_amcsd_formula_title             'Ba H8 N4 O4 Pd'
On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]: a single-crystal neutron diffraction study at 300 and 20 K Note: neutron diffraction study at T = 20 K
Gatta, G. D.; Vignola, P.; McIntyre, G. J.; Diella, V.; American Mineralogist 95 (2010) 1467–1472; doi:10.2138/am.2010.3554

data_9016561
_publ_section_title
;
 On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]:
 a single-crystal neutron diffraction study at 300 and 20 K
 Note: neutron diffraction study at T = 20 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1467
_journal_page_last               1472
_journal_paper_doi               10.2138/am.2010.3554
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Antsongombato Gem mine, Betafo district, Madagascar'
_chemical_formula_sum            'Al4 B10.68 Be5.32 Cs0.34 K0.34 O28 Rb0.17'
_chemical_name_mineral           Londonite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.3094
_cell_length_b                   7.3094
_cell_length_c                   7.3094
_cell_formula_units_Z            1
_cell_volume                     390.522
_database_code_amcsd             0017718
_exptl_crystal_density_diffrn    3.369
_cod_original_formula_sum        'Cs.34 K.34 Rb.17 Al4 (Be5.32 B10.68) O28'
_cod_database_code               9016561
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P20-2, P = 47.2 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_9016562
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P20-2, P = 47.2 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                   4.368
_cell_length_b                   4.368
_cell_length_c                   12.75
_cell_formula_units_Z            6
_cell_volume                     210.672
_database_code_amcsd             0017582
_exptl_crystal_density_diffrn    5.479
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9016562
High-pressure structural studies of eskolaite by means of single-crystal X-ray diffraction Note: P = 20.4 GPa
Kantor, A.; Kantor, I.; Merlini, M.; Glazyrin, K.; Prescher, C.; Hanfland, M.; Dubrovinsky, L.; American Mineralogist 97 (2012) 1764–1770; doi:10.2138/am.2012.4103

data_9016563
_publ_section_title
;
 High-pressure structural studies of eskolaite by means of single-crystal X-ray diffraction
 Note: P = 20.4 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1764
_journal_page_last               1770
_journal_paper_doi               10.2138/am.2012.4103
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr2 O3'
_chemical_name_mineral           Eskolaite
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.8273
_cell_length_b                   4.8273
_cell_length_c                   13.264
_cell_volume                     267.679
_exptl_crystal_density_diffrn    5.657
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9016563
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 550 C Annealing time = 360 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_9016564
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F54, disordered at 1000 C for 24 h, then ordered at 550 C
 Annealing time = 360 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            'Al1.461 Fe0.538 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                   8.1696
_cell_length_b                   8.1696
_cell_length_c                   8.1696
_cell_formula_units_Z            8
_cell_volume                     545.258
_database_code_amcsd             0019312
_exptl_crystal_density_diffrn    3.844
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.461 Mg1.001 Fe.538) O4'
_cod_database_code               9016564
The Crystal Structures of Barytes, Celestine and Anglesite
James, R. W.; Wood, W. A.; Proceedings of the Royal Society of London A 109 (1925) 598–620; doi:10.1098/rspa.1925.0148

data_9016565
_publ_section_title
;
 The Crystal Structures of Barytes, Celestine and Anglesite
;
_journal_coden_ASTM              PRLAAZ
_journal_name_full
'Proceedings of the Royal Society of London A'
_journal_page_first              598
_journal_page_last               620
_journal_paper_doi               10.1098/rspa.1925.0148
_journal_volume                  109
_journal_year                    1925
_chemical_formula_sum            'S Sr'
_chemical_name_mineral           Celestine
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.36
_cell_length_b                   5.36
_cell_length_c                   6.84
_cell_volume                     306.498
_database_code_amcsd             0017448
_exptl_crystal_density_diffrn    2.594
_cod_duplicate_entry             1010543
_cod_depositor_comments
;
 Copied several data items from duplicate entry 1010543 and updated
 the bibliographic information.

 Antanas Vaitkus,
 2020-10-12
;
_cod_original_formula_sum        'Sr S'
_cod_database_code               9016565
Parameters in crystal structure. The mercurous halides _cod_database_code 1011076
Havighurst, R.; Journal of the American Chemical Society 48 (1926) 2113–2130; doi:10.1021/ja01419a016

data_9016566
_publ_section_title
;
 Parameters in crystal structure. The mercurous halides
 _cod_database_code 1011076
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2113
_journal_page_last               2130
_journal_paper_doi               10.1021/ja01419a016
_journal_volume                  48
_journal_year                    1926
_chemical_formula_sum            'Cl2 Hg2'
_chemical_name_mineral           Calomel
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.47
_cell_length_b                   4.47
_cell_length_c                   10.89
_cell_formula_units_Z            2
_cell_volume                     217.592
_database_code_amcsd             0017974
_exptl_crystal_density_diffrn    7.205
_cod_duplicate_entry             1011076
_cod_depositor_comments
;

2024-05-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'Hg Cl'
_cod_database_code               9016566
High-pressure phase transformation in LiFeGe2O6 pyroxene Note: P = 8.72 GPa
Nestola, F.; Redhammer, G. J.; Pamato, M. G.; Secco, L.; Dal Negro, A.; American Mineralogist 94 (2009) 616–621; doi:10.2138/am.2009.3052

data_9016567
_publ_section_title
;
 High-pressure phase transformation in LiFeGe2O6 pyroxene
 Note: P = 8.72 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              616
_journal_page_last               621
_journal_paper_doi               10.2138/am.2009.3052
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'Fe Ge2 Li O6'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.91
_cell_angle_gamma                90
_cell_length_a                   9.400
_cell_length_b                   8.640
_cell_length_c                   5.075
_cell_formula_units_Z            4
_cell_volume                     404.721
_database_code_amcsd             0004914
_exptl_crystal_density_diffrn    4.989
_cod_original_formula_sum        'Li Fe Ge2 O6'
_cod_database_code               9016567
_amcsd_formula_title             LiFeGe2O6