LMucko/crystallography-open-database huggingface dataset:
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa Locality: synthetic Sample: P = 9.18 GPa
Lundegaard, L. F.; Makovicky, E.; Boffa Ballaran, T.; Balic-Zunic T; Physics and Chemistry of Minerals 32 (2005) 578–584; doi:10.1007/s00269-005-0033-2

data_9007405
_publ_section_title
;Crystal structure and cation lone electron pair activity of Bi2S3 between 0
 and 10 GPa Locality: synthetic Sample: P = 9.18 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              578
_journal_page_last               584
_journal_paper_doi               10.1007/s00269-005-0033-2
_journal_volume                  32
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi2 S3'
_chemical_name_mineral           Bismuthinite
_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_length_a                   10.634
_cell_length_b                   3.8423
_cell_length_c                   10.463
_cell_formula_units_Z            4
_cell_volume                     427.508
_database_code_amcsd             0009011
_diffrn_ambient_pressure         9.18e+06
_exptl_crystal_density_diffrn    7.988
_cod_database_code               9007405
Crystal chemistry, cation ordering and thermoelastic behavior of CoMgSiO4 olivine at high temperature as studied by in situ neutron powder diffraction Sample: T = 20 C
Rinaldi, R.; Gatta, G. D.; Artioli, G.; Knight, K. S.; Geiger, C. A.; Physics and Chemistry of Minerals 32 (2005) 655–664; doi:10.1007/s00269-005-0040-3

data_9007406
_publ_section_title
;
 Crystal chemistry, cation ordering and thermoelastic
 behavior of CoMgSiO4 olivine at high temperature
 as studied by in situ neutron powder diffraction
 Sample: T = 20 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              655
_journal_page_last               664
_journal_paper_doi               10.1007/s00269-005-0040-3
_journal_volume                  32
_journal_year                    2005
_chemical_formula_structural     CoMgSiO4
_chemical_formula_sum            'Co Mg O4 Si'
_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                   4.77572
_cell_length_b                   10.27159
_cell_length_c                   6.00235
_cell_formula_units_Z            4
_cell_volume                     294.441
_database_code_amcsd             0009012
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    3.955
_cod_original_formula_sum        '(Co Mg) Si O4'
_cod_database_code               9007406
_amcsd_formula_title             CoMgSiO4
Crystal chemistry, cation ordering and thermoelastic behavior of CoMgSiO4 olivine at high temperature as studied by in situ neutron powder diffraction Sample: T = 300 C
Rinaldi, R.; Gatta, G. D.; Artioli, G.; Knight, K. S.; Geiger, C. A.; Physics and Chemistry of Minerals 32 (2005) 655–664; doi:10.1007/s00269-005-0040-3

data_9007407
_publ_section_title
;
 Crystal chemistry, cation ordering and thermoelastic
 behavior of CoMgSiO4 olivine at high temperature
 as studied by in situ neutron powder diffraction
 Sample: T = 300 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              655
_journal_page_last               664
_journal_paper_doi               10.1007/s00269-005-0040-3
_journal_volume                  32
_journal_year                    2005
_chemical_formula_structural     CoMgSiO4
_chemical_formula_sum            'Co Mg O4 Si'
_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                   4.78873
_cell_length_b                   10.30879
_cell_length_c                   6.02484
_cell_formula_units_Z            4
_cell_volume                     297.422
_database_code_amcsd             0009013
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    3.915
_cod_original_formula_sum        '(Co Mg) Si O4'
_cod_database_code               9007407
_amcsd_formula_title             CoMgSiO4
Crystal chemistry, cation ordering and thermoelastic behavior of CoMgSiO4 olivine at high temperature as studied by in situ neutron powder diffraction Sample: T = 600 C
Rinaldi, R.; Gatta, G. D.; Artioli, G.; Knight, K. S.; Geiger, C. A.; Physics and Chemistry of Minerals 32 (2005) 655–664; doi:10.1007/s00269-005-0040-3

data_9007408
_publ_section_title
;
 Crystal chemistry, cation ordering and thermoelastic
 behavior of CoMgSiO4 olivine at high temperature
 as studied by in situ neutron powder diffraction
 Sample: T = 600 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              655
_journal_page_last               664
_journal_paper_doi               10.1007/s00269-005-0040-3
_journal_volume                  32
_journal_year                    2005
_chemical_formula_structural     CoMgSiO4
_chemical_formula_sum            'Co Mg O4 Si'
_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                   4.80159
_cell_length_b                   10.34656
_cell_length_c                   6.04592
_cell_formula_units_Z            4
_cell_volume                     300.361
_database_code_amcsd             0009014
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.877
_cod_original_formula_sum        '(Co Mg) Si O4'
_cod_database_code               9007408
_amcsd_formula_title             CoMgSiO4
Crystal chemistry, cation ordering and thermoelastic behavior of CoMgSiO4 olivine at high temperature as studied by in situ neutron powder diffraction Sample: T = 800 C
Rinaldi, R.; Gatta, G. D.; Artioli, G.; Knight, K. S.; Geiger, C. A.; Physics and Chemistry of Minerals 32 (2005) 655–664; doi:10.1007/s00269-005-0040-3

data_9007409
_publ_section_title
;
 Crystal chemistry, cation ordering and thermoelastic
 behavior of CoMgSiO4 olivine at high temperature
 as studied by in situ neutron powder diffraction
 Sample: T = 800 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              655
_journal_page_last               664
_journal_paper_doi               10.1007/s00269-005-0040-3
_journal_volume                  32
_journal_year                    2005
_chemical_formula_structural     CoMgSiO4
_chemical_formula_sum            'Co Mg O4 Si'
_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                   4.81065
_cell_length_b                   10.37135
_cell_length_c                   6.06168
_cell_formula_units_Z            4
_cell_volume                     302.435
_database_code_amcsd             0009015
_diffrn_ambient_temperature      1073.15
_exptl_crystal_density_diffrn    3.850
_cod_original_formula_sum        '(Co Mg) Si O4'
_cod_database_code               9007409
_amcsd_formula_title             CoMgSiO4
Crystal chemistry, cation ordering and thermoelastic behavior of CoMgSiO4 olivine at high temperature as studied by in situ neutron powder diffraction Sample: T = 1000 C
Rinaldi, R.; Gatta, G. D.; Artioli, G.; Knight, K. S.; Geiger, C. A.; Physics and Chemistry of Minerals 32 (2005) 655–664; doi:10.1007/s00269-005-0040-3

data_9007410
_publ_section_title
;
 Crystal chemistry, cation ordering and thermoelastic
 behavior of CoMgSiO4 olivine at high temperature
 as studied by in situ neutron powder diffraction
 Sample: T = 1000 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              655
_journal_page_last               664
_journal_paper_doi               10.1007/s00269-005-0040-3
_journal_volume                  32
_journal_year                    2005
_chemical_formula_structural     CoMgSiO4
_chemical_formula_sum            'Co Mg O4 Si'
_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                   4.82045
_cell_length_b                   10.39863
_cell_length_c                   6.07821
_cell_formula_units_Z            4
_cell_volume                     304.677
_database_code_amcsd             0009016
_diffrn_ambient_temperature      1273.15
_exptl_crystal_density_diffrn    3.822
_cod_original_formula_sum        '(Co Mg) Si O4'
_cod_database_code               9007410
_amcsd_formula_title             CoMgSiO4
High-temperature single-crystal neutron diffraction study of natural chondrodite Sample: T = 500 K
Kunz, M.; Lager, G. A.; Burgi, H. B.; Fernandez-Diaz M T; Physics and Chemistry of Minerals 33 (2006) 17–27; doi:10.1007/s00269-005-0035-0

data_9007411
_publ_section_title
;
 High-temperature single-crystal neutron diffraction
 study of natural chondrodite
 Sample: T = 500 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              17
_journal_page_last               27
_journal_paper_doi               10.1007/s00269-005-0035-0
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        'Tilly Foster Mine, Brewster, New York'
_chemical_formula_sum            'F1.14 Fe0.12 H0.86 Mg4.88 O8.86 Si2'
_chemical_name_mineral           Chondrodite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                109.071
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7375
_cell_length_b                   10.2920
_cell_length_c                   7.8897
_cell_volume                     363.575
_database_code_amcsd             0009017
_diffrn_ambient_temperature      500
_exptl_crystal_density_diffrn    3.158
_cod_original_formula_sum        'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
_cod_database_code               9007411
High-temperature single-crystal neutron diffraction study of natural chondrodite Sample: T = 700 K
Kunz, M.; Lager, G. A.; Burgi, H. B.; Fernandez-Diaz M T; Physics and Chemistry of Minerals 33 (2006) 17–27; doi:10.1007/s00269-005-0035-0

data_9007412
_publ_section_title
;
 High-temperature single-crystal neutron diffraction
 study of natural chondrodite
 Sample: T = 700 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              17
_journal_page_last               27
_journal_paper_doi               10.1007/s00269-005-0035-0
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        'Tilly Foster Mine, Brewster, New York'
_chemical_formula_sum            'F1.14 Fe0.12 H0.86 Mg4.88 O8.86 Si2'
_chemical_name_mineral           Chondrodite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                109.072
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7426
_cell_length_b                   10.3082
_cell_length_c                   7.9010
_cell_volume                     365.059
_database_code_amcsd             0009018
_diffrn_ambient_temperature      700
_exptl_crystal_density_diffrn    3.146
_cod_original_formula_sum        'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
_cod_database_code               9007412
High-temperature single-crystal neutron diffraction study of natural chondrodite Sample: T = 900 K
Kunz, M.; Lager, G. A.; Burgi, H. B.; Fernandez-Diaz M T; Physics and Chemistry of Minerals 33 (2006) 17–27; doi:10.1007/s00269-005-0035-0

data_9007413
_publ_section_title
;
 High-temperature single-crystal neutron diffraction
 study of natural chondrodite
 Sample: T = 900 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              17
_journal_page_last               27
_journal_paper_doi               10.1007/s00269-005-0035-0
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        'Tilly Foster Mine, Brewster, New York'
_chemical_formula_sum            'F1.14 Fe0.12 H0.86 Mg4.88 O8.86 Si2'
_chemical_name_mineral           Chondrodite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                109.048
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7501
_cell_length_b                   10.3297
_cell_length_c                   7.91912
_cell_volume                     367.292
_database_code_amcsd             0009019
_diffrn_ambient_temperature      900
_exptl_crystal_density_diffrn    3.126
_cod_original_cell_volume        367.293
_cod_original_formula_sum        'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
_cod_database_code               9007413
Tantalum-bearing titanite: synthesis and crystal structure data Sample: NaTa1
Liferovich, R. P.; Mitchell, R. H.; Physics and Chemistry of Minerals 33 (2006) 73–83; doi:10.1007/s00269-006-0069-y

data_9007414
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Sample: NaTa1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              73
_journal_page_last               83
_journal_paper_doi               10.1007/s00269-006-0069-y
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca0.9 Na0.1 O5 Si Ta0.1 Ti0.9'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.911
_cell_angle_gamma                90
_cell_length_a                   7.0826
_cell_length_b                   8.7156
_cell_length_c                   6.5767
_cell_formula_units_Z            4
_cell_volume                     371.132
_database_code_amcsd             0009020
_exptl_crystal_density_diffrn    3.716
_cod_original_formula_sum        '(Ca.9 Na.1) (Ti.9 Ta.1) Si O5'
_cod_database_code               9007414
Tantalum-bearing titanite: synthesis and crystal structure data Sample: NaTa2
Liferovich, R. P.; Mitchell, R. H.; Physics and Chemistry of Minerals 33 (2006) 73–83; doi:10.1007/s00269-006-0069-y

data_9007415
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Sample: NaTa2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              73
_journal_page_last               83
_journal_paper_doi               10.1007/s00269-006-0069-y
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca0.8 Na0.2 O5 Si Ta0.2 Ti0.8'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.078
_cell_angle_gamma                90
_cell_length_a                   7.1122
_cell_length_b                   8.7166
_cell_length_c                   6.5962
_cell_formula_units_Z            4
_cell_volume                     373.346
_database_code_amcsd             0009021
_exptl_crystal_density_diffrn    3.900
_cod_original_formula_sum        '(Ca.8 Na.2) (Ti.8 Ta.2) Si O5'
_cod_database_code               9007415
Tantalum-bearing titanite: synthesis and crystal structure data Sample: AlTa1
Liferovich, R. P.; Mitchell, R. H.; Physics and Chemistry of Minerals 33 (2006) 73–83; doi:10.1007/s00269-006-0069-y

data_9007416
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Sample: AlTa1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              73
_journal_page_last               83
_journal_paper_doi               10.1007/s00269-006-0069-y
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.1 Ca O5 Si Ta0.1 Ti0.8'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.750
_cell_angle_gamma                90
_cell_length_a                   7.0547
_cell_length_b                   8.7121
_cell_length_c                   6.5629
_cell_formula_units_Z            4
_cell_volume                     369.204
_database_code_amcsd             0009022
_exptl_crystal_density_diffrn    3.729
_cod_original_formula_sum        'Ca (Ti.8 Ta.1 Al.1) Si O5'
_cod_database_code               9007416
Tantalum-bearing titanite: synthesis and crystal structure data Sample: AlTa2
Liferovich, R. P.; Mitchell, R. H.; Physics and Chemistry of Minerals 33 (2006) 73–83; doi:10.1007/s00269-006-0069-y

data_9007417
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Sample: AlTa2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              73
_journal_page_last               83
_journal_paper_doi               10.1007/s00269-006-0069-y
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.2 Ca O5 Si Ta0.2 Ti0.6'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.742
_cell_angle_gamma                90
_cell_length_a                   7.0610
_cell_length_b                   8.7162
_cell_length_c                   6.5697
_cell_formula_units_Z            4
_cell_volume                     370.113
_database_code_amcsd             0009023
_exptl_crystal_density_diffrn    3.921
_cod_original_formula_sum        'Ca (Ti.6 Ta.2 Al.2) Si O5'
_cod_database_code               9007417
Tantalum-bearing titanite: synthesis and crystal structure data Sample: AlTa3
Liferovich, R. P.; Mitchell, R. H.; Physics and Chemistry of Minerals 33 (2006) 73–83; doi:10.1007/s00269-006-0069-y

data_9007418
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Sample: AlTa3
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              73
_journal_page_last               83
_journal_paper_doi               10.1007/s00269-006-0069-y
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.3 Ca O5 Si Ta0.3 Ti0.4'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.744
_cell_angle_gamma                90
_cell_length_a                   7.0699
_cell_length_b                   8.7220
_cell_length_c                   6.5776
_cell_formula_units_Z            4
_cell_volume                     371.266
_database_code_amcsd             0009024
_exptl_crystal_density_diffrn    4.109
_cod_original_formula_sum        'Ca (Ti.4 Ta.3 Al.3) Si O5'
_cod_database_code               9007418
Crystal structure and compression of an iron-bearing Phase A to 33 GPa
Holl, C. M.; Smyth, J. R.; Manghnani, M. H.; Amulele, G. M.; Sekar, M.; Frost, D. J.; Prakapenka, V. B.; Shen, G.; Physics and Chemistry of Minerals 33 (2006) 192–199; doi:10.1007/s00269-006-0073-2

data_9007419
_publ_section_title
;
 Crystal structure and compression of an iron-bearing Phase A to 33 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              192
_journal_page_last               199
_journal_paper_doi               10.1007/s00269-006-0073-2
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'Fe0.117 Mg6.217 O14 Si2'
_chemical_name_mineral           Topaz
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.8678
_cell_length_b                   7.8678
_cell_length_c                   9.5771
_cell_formula_units_Z            2
_cell_volume                     513.418
_database_code_amcsd             0009025
_exptl_crystal_density_diffrn    2.832
_cod_original_formula_sum        'Mg6.217 Fe.117 Si2 O14'
_cod_database_code               9007419
Elastic behaviour and structural evolution of topaz at high pressure Locality: Ouro Preto, Minas Gerias, Brazil Sample: P = .0001 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_9007420
_publ_section_title
;
 Elastic behaviour and structural evolution
 of topaz at high pressure
 Locality: Ouro Preto, Minas Gerias, Brazil
 Sample: P = .0001 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                   4.6627
_cell_length_b                   8.8343
_cell_length_c                   8.3867
_cell_formula_units_Z            4
_cell_volume                     345.462
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.539
_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               9007420
_database_code_amcsd 0009026