LMucko/crystallography-open-database huggingface dataset:
Elastic behaviour and structural evolution of topaz at high pressure Locality: Ouro Preto, Minas Gerias, Brazil Sample: P = 3.14 GPa
Gatta, G. D.; Nestola, F.; Ballaran, T. B.; Physics and Chemistry of Minerals 33 (2006) 235–242; doi:10.1007/s00269-006-0075-0

data_9007421
_publ_section_title
;
 Elastic behaviour and structural evolution
 of topaz at high pressure
 Locality: Ouro Preto, Minas Gerias, Brazil
 Sample: P = 3.14 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              235
_journal_page_last               242
_journal_paper_doi               10.1007/s00269-006-0075-0
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'Al2 F2 O4 Si'
_chemical_name_mineral           Topaz
_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                   4.6325
_cell_length_b                   8.7938
_cell_length_c                   8.3254
_cell_formula_units_Z            4
_cell_volume                     339.154
_diffrn_ambient_pressure         3.14e+06
_exptl_crystal_density_diffrn    3.604
_cod_depositor_comments
;
  Adding _atom_site_type_symbol tag to avoid confusion between
  'F' and 'Fo' atom types.

  Andrius Merkys
  2014-01-10
;
_cod_original_formula_sum        'Al2 Si O4 F2'
_cod_database_code               9007421
_database_code_amcsd 0009027
Elastic behaviour and structural evolution of topaz at high pressure Locality: Ouro Preto, Minas Gerias, Brazil Sample: P = 5.79 GPa
Gatta, G. D.; Nestola, F.; Ballaran, T. B.; Physics and Chemistry of Minerals 33 (2006) 235–242; doi:10.1007/s00269-006-0075-0

data_9007422
_publ_section_title
;
 Elastic behaviour and structural evolution
 of topaz at high pressure
 Locality: Ouro Preto, Minas Gerias, Brazil
 Sample: P = 5.79 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              235
_journal_page_last               242
_journal_paper_doi               10.1007/s00269-006-0075-0
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'Al2 F2 O4 Si'
_chemical_name_mineral           Topaz
_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                   4.6071
_cell_length_b                   8.7614
_cell_length_c                   8.2765
_cell_formula_units_Z            4
_cell_volume                     334.078
_diffrn_ambient_pressure         5.79e+06
_exptl_crystal_density_diffrn    3.659
_cod_depositor_comments
;
  Adding _atom_site_type_symbol tag to avoid confusion between
  'F' and 'Fo' atom types.

  Andrius Merkys
  2014-01-10
;
_cod_original_formula_sum        'Al2 Si O4 F2'
_cod_database_code               9007422
_database_code_amcsd 0009028
Elastic behaviour and structural evolution of topaz at high pressure Locality: Ouro Preto, Minas Gerias, Brazil Sample: P = 8.39 GPa
Gatta, G. D.; Nestola, F.; Ballaran, T. B.; Physics and Chemistry of Minerals 33 (2006) 235–242; doi:10.1007/s00269-006-0075-0

data_9007423
_publ_section_title
;
 Elastic behaviour and structural evolution
 of topaz at high pressure
 Locality: Ouro Preto, Minas Gerias, Brazil
 Sample: P = 8.39 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              235
_journal_page_last               242
_journal_paper_doi               10.1007/s00269-006-0075-0
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'Al2 F2 O4 Si'
_chemical_name_mineral           Topaz
_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                   4.5841
_cell_length_b                   8.7308
_cell_length_c                   8.2316
_cell_formula_units_Z            4
_cell_volume                     329.452
_diffrn_ambient_pressure         8.39e+06
_exptl_crystal_density_diffrn    3.711
_cod_depositor_comments
;
  Adding _atom_site_type_symbol tag to avoid confusion between
  'F' and 'Fo' atom types.

  Andrius Merkys
  2014-01-10
;
_cod_original_formula_sum        'Al2 Si O4 F2'
_cod_database_code               9007423
_database_code_amcsd 0009029
Atomistic calculations of structural and elastic properties of serpentine minerals: the case of lizardite Note: 1T polytype Note: Hypothetical structure derived using semi-empirical potentials
Auzende, A. L.; Pellenq, R. J. M.; Devouard, B.; Baronnet, A.; Grauby, O.; Physics and Chemistry of Minerals 33 (2006) 266–275; doi:10.1007/s00269-006-0078-x

data_9007424
_publ_section_title
;
 Atomistic calculations of structural and elastic properties
 of serpentine minerals: the case of lizardite
 Note: 1T polytype
 Note: Hypothetical structure derived
 using semi-empirical potentials
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              266
_journal_page_last               275
_journal_paper_doi               10.1007/s00269-006-0078-x
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'H4 Mg3 O9 Si2'
_chemical_name_mineral           Lizardite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.434
_cell_length_b                   5.434
_cell_length_c                   7.153
_cell_formula_units_Z            1
_cell_volume                     182.919
_database_code_amcsd             0009030
_exptl_crystal_density_diffrn    2.516
_cod_original_formula_sum        'Mg3 Si2 O9 H4'
_cod_database_code               9007424
Crystal structure of tetragonal bismuth arsenate, BiAsO4
Mooney, R. C. L.; Acta Crystallographica 1 (1948) 163–165; doi:10.1107/S0365110X48000478

data_9007425
_publ_section_title
;
 Crystal structure of tetragonal bismuth arsenate, BiAsO4
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              163
_journal_page_last               165
_journal_paper_doi               10.1107/S0365110X48000478
_journal_volume                  1
_journal_year                    1948
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Bi O4'
_chemical_name_mineral           Tetrarooseveltite
_space_group_IT_number           88
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.08
_cell_length_b                   5.08
_cell_length_c                   11.70
_cell_formula_units_Z            4
_cell_volume                     301.935
_database_code_amcsd             0009135
_exptl_crystal_density_diffrn    7.653
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Bi As O4'
_cod_database_code               9007425
The crystal structure of atacamite and the crystal chemistry of cupric compounds
Wells, A. F.; Acta Crystallographica 2 (1949) 175–180; doi:10.1107/S0365110X49000461

data_9007426
_publ_section_title
;
 The crystal structure of atacamite and the crystal chemistry of
 cupric compounds
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              175
_journal_page_last               180
_journal_paper_doi               10.1107/S0365110X49000461
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Atacamite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.01
_cell_length_b                   9.13
_cell_length_c                   6.84
_cell_volume                     375.320
_database_code_amcsd             0009136
_exptl_crystal_density_diffrn    3.780
_cod_original_formula_sum        'Cu2 Cl (O3 H3)'
_cod_database_code               9007426
The crystal structure of bandylite, CuCl2*CuB2O4*(H2O)4
Collin, R. L.; Acta Crystallographica 4 (1951) 204–209; doi:10.1107/S0365110X51000726

data_9007427
_publ_section_title
;
 The crystal structure of bandylite, CuCl2*CuB2O4*(H2O)4
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              204
_journal_page_last               209
_journal_paper_doi               10.1107/S0365110X51000726
_journal_volume                  4
_journal_year                    1951
_chemical_formula_sum            'B Cl Cu H4 O4'
_chemical_name_mineral           Bandylite
_space_group_IT_number           85
_symmetry_space_group_name_Hall  'P 4ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.19
_cell_length_b                   6.19
_cell_length_c                   5.61
_cell_volume                     214.953
_database_code_amcsd             0009143
_exptl_crystal_density_diffrn    2.748
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'Cu B (O4 Cl) H4'
_cod_database_code               9007427
The structure of afwillite, Ca3(SiO3OH)2*2H2O
Megaw, H. D.; Acta Crystallographica 5 (1952) 477–491; doi:10.1107/S0365110X52001404

data_9007428
_publ_section_title
;
 The structure of afwillite, Ca3(SiO3OH)2*2H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              477
_journal_page_last               491
_journal_paper_doi               10.1107/S0365110X52001404
_journal_volume                  5
_journal_year                    1952
_chemical_compound_source        'Scawt Hill, Northern Ireland'
_chemical_formula_sum            'Ca3 H6 O10 Si2'
_chemical_name_mineral           Afwillite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 134.80
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.27
_cell_length_b                   5.632
_cell_length_c                   13.23
_cell_volume                     860.212
_database_code_amcsd             0009147
_exptl_crystal_density_diffrn    2.644
_cod_original_cell_volume        860.213
_cod_original_formula_sum        'Ca3 Si2 O10 H6'
_cod_database_code               9007428
The crystal structure of tilleyite
Smith, J. V.; Acta Crystallographica 6 (1953) 9–18; doi:10.1107/S0365110X53000028

data_9007429
_publ_section_title
;
 The crystal structure of tilleyite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              9
_journal_page_last               18
_journal_paper_doi               10.1107/S0365110X53000028
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'C2 Ca5 O13 Si2'
_chemical_name_mineral           Tilleyite
_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                 105.83
_cell_angle_gamma                90
_cell_length_a                   15.025
_cell_length_b                   10.269
_cell_length_c                   7.628
_cell_formula_units_Z            4
_cell_volume                     1132.302
_database_code_amcsd             0009150
_exptl_crystal_density_diffrn    2.866
_cod_original_formula_sum        'Ca5 Si2 C2 O13'
_cod_database_code               9007429
X-ray analysis of the ferroelectric transition in KH2PO4 Sample: at T = 116 K Locality: synthetic
Frazer B C; Pepinsky R; Acta Crystallographica 6 (1953) 273–285; doi:10.1107/S0365110X53000776

data_9007430
_publ_section_title
;
 X-ray analysis of the ferroelectric transition in KH2PO4
 Sample: at T = 116 K
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              273
_journal_page_last               285
_journal_paper_doi               10.1107/S0365110X53000776
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'H2 K O4 P'
_chemical_name_mineral           Archerite
_symmetry_space_group_name_H-M   'F d d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.53
_cell_length_b                   10.44
_cell_length_c                   6.90
_cell_volume                     758.539
_diffrn_ambient_temperature      116
_cod_original_formula_sum        'K P (O4 H2)'
_cod_database_code               9007430
X-ray analysis of the ferroelectric transition in KH2PO4 Sample: at T = 126 K
Frazer, B. C.; Pepinsky, R.; Acta Crystallographica 6 (1953) 273–285; doi:10.1107/S0365110X53000776

data_9007431
_publ_section_title
;
 X-ray analysis of the ferroelectric transition in KH2PO4
 Sample: at T = 126 K
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              273
_journal_page_last               285
_journal_paper_doi               10.1107/S0365110X53000776
_journal_volume                  6
_journal_year                    1953
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 K O4 P'
_chemical_name_mineral           Archerite
_symmetry_space_group_name_H-M   'F -4 d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.48
_cell_length_b                   10.48
_cell_length_c                   6.90
_cell_volume                     757.830
_database_code_amcsd             0009154
_diffrn_ambient_temperature      126
_exptl_crystal_density_diffrn    2.385
_cod_original_formula_sum        'K P (O4 H2)'
_cod_database_code               9007431
"Uber die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
Baur, W. H.; Acta Crystallographica 9 (1956) 515–520; doi:10.1107/S0365110X56001388

data_9007432
_publ_section_title
;
 "Uber die Verfeinerung der Kristallstrukturbestimmung einiger
 Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              515
_journal_page_last               520
_journal_paper_doi               10.1107/S0365110X56001388
_journal_volume                  9
_journal_year                    1956
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Rutile
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.594
_cell_length_b                   4.594
_cell_length_c                   2.959
_cell_formula_units_Z            2
_cell_volume                     62.449
_database_code_amcsd             0009161
_exptl_crystal_density_diffrn    4.248
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9007432
"Uber die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
Baur, W. H.; Acta Crystallographica 9 (1956) 515–520; doi:10.1107/S0365110X56001388

data_9007433
_publ_section_title
;
 "Uber die Verfeinerung der Kristallstrukturbestimmung einiger
 Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              515
_journal_page_last               520
_journal_paper_doi               10.1107/S0365110X56001388
_journal_volume                  9
_journal_year                    1956
_chemical_formula_sum            'O2 Sn'
_chemical_name_mineral           Cassiterite
_chemical_name_systematic        'Tin(IV) oxide'
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.737(1)
_cell_length_b                   4.737(1)
_cell_length_c                   3.185(1)
_cell_formula_units_Z            2
_cell_volume                     71.469
_exptl_crystal_density_diffrn    7.003
_cod_duplicate_entry             5000224
_cod_original_formula_sum        'Sn O2'
_cod_database_code               9007433
"Uber die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
Baur, W. H.; Acta Crystallographica 9 (1956) 515–520; doi:10.1107/S0365110X56001388

data_9007434
_publ_section_title
;
 "Uber die Verfeinerung der Kristallstrukturbestimmung einiger
 Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              515
_journal_page_last               520
_journal_paper_doi               10.1107/S0365110X56001388
_journal_volume                  9
_journal_year                    1956
_chemical_formula_sum            'F2 Mg'
_chemical_name_mineral           Sellaite
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.625
_cell_length_b                   4.625
_cell_length_c                   3.052
_cell_formula_units_Z            2
_cell_volume                     65.284
_database_code_amcsd             0009163
_exptl_crystal_density_diffrn    3.169
_cod_original_formula_sum        'Mg F2'
_cod_database_code               9007434
"Uber die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
Baur, W. H.; Acta Crystallographica 9 (1956) 515–520; doi:10.1107/S0365110X56001388

data_9007435
_publ_section_title
;
 "Uber die Verfeinerung der Kristallstrukturbestimmung einiger
 Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              515
_journal_page_last               520
_journal_paper_doi               10.1107/S0365110X56001388
_journal_volume                  9
_journal_year                    1956
_chemical_formula_sum            'Ge O2'
_chemical_name_mineral           Argutite
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.395
_cell_length_b                   4.395
_cell_length_c                   2.860
_cell_formula_units_Z            2
_cell_volume                     55.244
_database_code_amcsd             0009164
_exptl_crystal_density_diffrn    6.289
_cod_database_code               9007435
The crystal structure of magnesium phosphite hexahydrate, MgHPO3*6H2O
Corbridge, D. E. C.; Acta Crystallographica 9 (1956) 991–994; doi:10.1107/S0365110X56002886

data_9007436
_publ_section_title
;
 The crystal structure of magnesium phosphite hexahydrate, MgHPO3*6H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              991
_journal_page_last               994
_journal_paper_doi               10.1107/S0365110X56002886
_journal_volume                  9
_journal_year                    1956
_chemical_formula_structural     MgHPO3(H2O)6
_chemical_formula_sum            'H13 Mg O9 P'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.88
_cell_length_b                   8.88
_cell_length_c                   9.10
_cell_volume                     621.438
_database_code_amcsd             0009194
_exptl_crystal_density_diffrn    1.702
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Mg H13 P O9'
_cod_database_code               9007436
_amcsd_formula_title             MgHPO3(H2O)6
The crystal structure of antimony selenide, Sb2Se3
Tideswell, N. W.; Kruse, F. H.; McCullough, J. D.; Acta Crystallographica 10 (1957) 99–102; doi:10.1107/S0365110X57000298

data_9007437
_publ_section_title
;
 The crystal structure of antimony selenide, Sb2Se3
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              99
_journal_page_last               102
_journal_paper_doi               10.1107/S0365110X57000298
_journal_volume                  10
_journal_year                    1957
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Sb2 Se3'
_chemical_name_mineral           Antimonselite
_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                   11.62
_cell_length_b                   11.77
_cell_length_c                   3.962
_cell_formula_units_Z            4
_cell_volume                     541.872
_database_code_amcsd             0009196
_exptl_crystal_density_diffrn    5.888
_cod_database_code               9007437
The structures of the chromium sulphides
Jellinek, F.; Acta Crystallographica 10 (1957) 620–628; doi:10.1107/S0365110X57002200

data_9007438
_publ_section_title
;
 The structures of the chromium sulphides
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              620
_journal_page_last               628
_journal_paper_doi               10.1107/S0365110X57002200
_journal_volume                  10
_journal_year                    1957
_chemical_formula_structural     Cr7S8
_chemical_formula_sum            'Cr0.875 S'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.464
_cell_length_b                   3.464
_cell_length_c                   5.763
_cell_formula_units_Z            2
_cell_volume                     59.887
_database_code_amcsd             0009197
_exptl_crystal_density_diffrn    4.301
_cod_original_formula_sum        'Cr.875 S'
_cod_database_code               9007438
_amcsd_formula_title             Cr7S8