LMucko/crystallography-open-database huggingface dataset:
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series Sample: Fe2-90
Lenaz, D.; Skogby, H.; Princivalle, F.; Halenius, U.; Physics and Chemistry of Minerals 31 (2004) 633–642; doi:10.1007/s00269-004-0420-0

data_9007324
_publ_section_title
;Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution
 series Sample: Fe2-90
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              633
_journal_page_last               642
_journal_paper_doi               10.1007/s00269-004-0420-0
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Cr2 Fe0.91 Mg0.09 O4'
_chemical_name_mineral           Chromite
_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                   8.3739
_cell_length_b                   8.3739
_cell_length_c                   8.3739
_cell_formula_units_Z            8
_cell_volume                     587.196
_database_code_amcsd             0008917
_exptl_crystal_density_diffrn    5.000
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        '(Fe.91 Mg.09) Cr2 O4'
_cod_database_code               9007324
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series Sample: Fe2-
Lenaz, D.; Skogby, H.; Princivalle, F.; Halenius, U.; Physics and Chemistry of Minerals 31 (2004) 633–642; doi:10.1007/s00269-004-0420-0

data_9007325
_publ_section_title
;Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution
 series Sample: Fe2-
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              633
_journal_page_last               642
_journal_paper_doi               10.1007/s00269-004-0420-0
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Cr2 Fe O4'
_chemical_name_mineral           Chromite
_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                   8.3765
_cell_length_b                   8.3765
_cell_length_c                   8.3765
_cell_formula_units_Z            8
_cell_volume                     587.743
_database_code_amcsd             0008918
_exptl_crystal_density_diffrn    5.059
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Fe Cr2 O4'
_cod_database_code               9007325
Low-temperature behaviour of ammonium ion in buddingtonite [N(D/H)4AlSi3O8] from neutron powder diffraction Sample: T = 11 K
Mookherjee, M.; Redfern, S. A. T.; Swainson, I.; Harlov, D. E.; Physics and Chemistry of Minerals 31 (2004) 643–649; doi:10.1007/s00269-004-0425-8

data_9007326
_publ_section_title
;
 Low-temperature behaviour of ammonium ion in buddingtonite
 [N(D/H)4AlSi3O8] from neutron powder diffraction
 Sample: T = 11 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              643
_journal_page_last               649
_journal_paper_doi               10.1007/s00269-004-0425-8
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Al D4 N O8 Si3'
_chemical_name_mineral           'Buddingtonite (deuterated)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.097
_cell_angle_gamma                90
_cell_length_a                   8.79182
_cell_length_b                   13.11084
_cell_length_c                   7.20473
_cell_formula_units_Z            4
_cell_volume                     745.809
_diffrn_ambient_temperature      11
_exptl_crystal_density_diffrn    2.327
_cod_original_formula_sum        'N D4 (Al Si3) O8'
_cod_database_code               9007326
_database_code_amcsd 0008919
Low-temperature behaviour of ammonium ion in buddingtonite [N(D/H)4AlSi3O8] from neutron powder diffraction Sample: T = 210 K
Mookherjee, M.; Redfern, S. A. T.; Swainson, I.; Harlov, D. E.; Physics and Chemistry of Minerals 31 (2004) 643–649; doi:10.1007/s00269-004-0425-8

data_9007327
_publ_section_title
;
 Low-temperature behaviour of ammonium ion in buddingtonite
 [N(D/H)4AlSi3O8] from neutron powder diffraction
 Sample: T = 210 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              643
_journal_page_last               649
_journal_paper_doi               10.1007/s00269-004-0425-8
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Al D4 N O8 Si3'
_chemical_name_mineral           'Buddingtonite (deuterated)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.121
_cell_angle_gamma                90
_cell_length_a                   8.81611
_cell_length_b                   13.09609
_cell_length_c                   7.20155
_cell_formula_units_Z            4
_cell_volume                     746.546
_diffrn_ambient_temperature      210
_exptl_crystal_density_diffrn    2.325
_cod_original_formula_sum        'N D4 (Al Si3) O8'
_cod_database_code               9007327
_database_code_amcsd 0008920
Low-temperature behaviour of ammonium ion in buddingtonite [N(D/H)4AlSi3O8] from neutron powder diffraction Sample: T = 280 K
Mookherjee, M.; Redfern, S. A. T.; Swainson, I.; Harlov, D. E.; Physics and Chemistry of Minerals 31 (2004) 643–649; doi:10.1007/s00269-004-0425-8

data_9007328
_publ_section_title
;
 Low-temperature behaviour of ammonium ion in buddingtonite
 [N(D/H)4AlSi3O8] from neutron powder diffraction
 Sample: T = 280 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              643
_journal_page_last               649
_journal_paper_doi               10.1007/s00269-004-0425-8
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Al D4 N O8 Si3'
_chemical_name_mineral           'Buddingtonite (deuterated)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.147
_cell_angle_gamma                90
_cell_length_a                   8.83157
_cell_length_b                   13.08541
_cell_length_c                   7.20024
_cell_formula_units_Z            4
_cell_volume                     746.943
_diffrn_ambient_temperature      280
_exptl_crystal_density_diffrn    2.324
_cod_original_formula_sum        'N D4 (Al Si3) O8'
_cod_database_code               9007328
_database_code_amcsd 0008921
Crystal chemistry of wadsleyite II and water in the Earth's interior Sample: 1 Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4
Smyth, J. R.; Holl, C. M.; Langenhorst, F.; Laustsen, H. M. S.; Rossman, G. R.; Kleppe, A.; McCammon, C. A.; Kawamoto, T.; van Aken, P. A.; Physics and Chemistry of Minerals 31 (2005) 691–705; doi:10.1007/s00269-004-0431-x

data_9007329
_publ_section_title
;
 Crystal chemistry of wadsleyite II and water in the Earth's interior
 Sample: 1
 Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              691
_journal_page_last               705
_journal_paper_doi               10.1007/s00269-004-0431-x
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe0.08 Mg9.636 O14 Si2.173'
_chemical_name_mineral           'Wadsleyite II'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6884
_cell_length_b                   28.9238
_cell_length_c                   8.2382
_cell_formula_units_Z            4
_cell_volume                     1355.432
_database_code_amcsd             0008922
_exptl_crystal_density_diffrn    2.566
_cod_original_formula_sum        'Mg9.636 Fe.08 Si2.173 O14'
_cod_database_code               9007329
Crystal chemistry of wadsleyite II and water in the Earth's interior Sample: 2 Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4
Smyth, J. R.; Holl, C. M.; Langenhorst, F.; Laustsen, H. M. S.; Rossman, G. R.; Kleppe, A.; McCammon, C. A.; Kawamoto, T.; van Aken, P. A.; Physics and Chemistry of Minerals 31 (2005) 691–705; doi:10.1007/s00269-004-0431-x

data_9007330
_publ_section_title
;
 Crystal chemistry of wadsleyite II and water in the Earth's interior
 Sample: 2
 Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              691
_journal_page_last               705
_journal_paper_doi               10.1007/s00269-004-0431-x
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe0.338 Mg9.292 O14 Si2.134'
_chemical_name_mineral           'Wadsleyite II'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6896
_cell_length_b                   29.104
_cell_length_c                   8.243
_cell_formula_units_Z            4
_cell_volume                     1364.959
_database_code_amcsd             0008923
_exptl_crystal_density_diffrn    2.572
_cod_original_formula_sum        'Mg9.292 Fe.338 Si2.134 O14'
_cod_database_code               9007330
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Acuna
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007331
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Acuna
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe2.26 Ni0.74 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0680
_cell_length_b                   9.0680
_cell_length_c                   4.4610
_cell_formula_units_Z            8
_cell_volume                     366.822
_database_code_amcsd             0008924
_exptl_crystal_density_diffrn    7.265
_cod_original_formula_sum        '(Fe2.26 Ni.74) P'
_cod_database_code               9007331
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Carlton
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007332
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Carlton
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe2.07 Ni0.93 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0575
_cell_length_b                   9.0575
_cell_length_c                   4.4622
_cell_formula_units_Z            8
_cell_volume                     366.071
_database_code_amcsd             0008925
_exptl_crystal_density_diffrn    7.300
_cod_original_formula_sum        '(Fe2.07 Ni.93) P'
_cod_database_code               9007332
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Hex River Mts cl#1
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007333
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Hex River Mts cl#1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe1.88 Ni1.12 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0470
_cell_length_b                   9.0470
_cell_length_c                   4.4600
_cell_formula_units_Z            8
_cell_volume                     365.043
_database_code_amcsd             0008926
_exptl_crystal_density_diffrn    7.340
_cod_original_formula_sum        '(Fe1.88 Ni1.12) P'
_cod_database_code               9007333
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Hex River Mts cl#2
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007334
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Hex River Mts cl#2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe1.98 Ni1.02 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0510
_cell_length_b                   9.0510
_cell_length_c                   4.4620
_cell_formula_units_Z            8
_cell_volume                     365.530
_database_code_amcsd             0008927
_exptl_crystal_density_diffrn    7.320
_cod_original_formula_sum        '(Fe1.98 Ni1.02) P'
_cod_database_code               9007334
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Hex River Mts cl#3
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007335
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Hex River Mts cl#3
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe1.79 Ni1.21 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0400
_cell_length_b                   9.0400
_cell_length_c                   4.4620
_cell_formula_units_Z            8
_cell_volume                     364.642
_database_code_amcsd             0008928
_exptl_crystal_density_diffrn    7.357
_cod_original_formula_sum        '(Fe1.79 Ni1.21) P'
_cod_database_code               9007335
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Odessa cl#1
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007336
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Odessa cl#1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe2.1 Ni0.9 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0600
_cell_length_b                   9.0600
_cell_length_c                   4.4598
_cell_formula_units_Z            8
_cell_volume                     366.076
_database_code_amcsd             0008929
_exptl_crystal_density_diffrn    7.297
_cod_original_formula_sum        '(Fe2.1 Ni.9) P'
_cod_database_code               9007336
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Odessa cl#2
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007337
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Odessa cl#2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe1.75 Ni1.25 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0375
_cell_length_b                   9.0375
_cell_length_c                   4.4601
_cell_formula_units_Z            8
_cell_volume                     364.285
_database_code_amcsd             0008930
_exptl_crystal_density_diffrn    7.369
_cod_original_formula_sum        '(Fe1.75 Ni1.25) P'
_cod_database_code               9007337
Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Sikhote-Alin
Skala, R.; Cisarova, I.; Physics and Chemistry of Minerals 31 (2005) 721–732; doi:10.1007/s00269-004-0435-6

data_9007338
_publ_section_title
;Crystal structure of meteoritic schreibersites: determination of absolute
 structure Sample: Sikhote-Alin
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              721
_journal_page_last               732
_journal_paper_doi               10.1007/s00269-004-0435-6
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe2.43 Ni0.57 P'
_chemical_name_mineral           Schreibersite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0750
_cell_length_b                   9.0750
_cell_length_c                   4.4640
_cell_formula_units_Z            8
_cell_volume                     367.636
_database_code_amcsd             0008931
_exptl_crystal_density_diffrn    7.232
_cod_original_cell_volume        367.635
_cod_original_formula_sum        '(Fe2.43 Ni.57) P'
_cod_database_code               9007338
Crystal chemistry of titanite-structured compounds: the CaTi1-xZrxOSiO4 (x <= 0.5) series Sample: x=0
Liferovich, R. P.; Mitchell, R. H.; Physics and Chemistry of Minerals 32 (2005) 40–51; doi:10.1007/s00269-004-0441-8

data_9007339
_publ_section_title
;
 Crystal chemistry of titanite-structured compounds:
 the CaTi1-xZrxOSiO4 (x <= 0.5) series
 Sample: x=0
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              40
_journal_page_last               51
_journal_paper_doi               10.1007/s00269-004-0441-8
_journal_volume                  32
_journal_year                    2005
_chemical_formula_sum            'Ca O5 Si Ti'
_chemical_name_mineral           Titanite
_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                 113.797
_cell_angle_gamma                90
_cell_length_a                   7.0599
_cell_length_b                   8.7156
_cell_length_c                   6.5597
_cell_formula_units_Z            4
_cell_volume                     369.311
_database_code_amcsd             0008932
_exptl_crystal_density_diffrn    3.526
_cod_original_formula_sum        'Ca Ti Si O5'
_cod_database_code               9007339
Crystal chemistry of titanite-structured compounds: the CaTi1-xZrxOSiO4 (x <= 0.5) series Sample: x=0.1
Liferovich, R. P.; Mitchell, R. H.; Physics and Chemistry of Minerals 32 (2005) 40–51; doi:10.1007/s00269-004-0441-8

data_9007340
_publ_section_title
;
 Crystal chemistry of titanite-structured compounds:
 the CaTi1-xZrxOSiO4 (x <= 0.5) series
 Sample: x=0.1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              40
_journal_page_last               51
_journal_paper_doi               10.1007/s00269-004-0441-8
_journal_volume                  32
_journal_year                    2005
_chemical_formula_sum            'Ca O5 Si Ti0.9 Zr0.1'
_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                 113.709
_cell_angle_gamma                90
_cell_length_a                   7.0788
_cell_length_b                   8.7378
_cell_length_c                   6.5754
_cell_formula_units_Z            4
_cell_volume                     372.383
_database_code_amcsd             0008933
_exptl_crystal_density_diffrn    3.574
_cod_original_formula_sum        'Ca (Ti.9 Zr.1) Si O5'
_cod_database_code               9007340