LMucko/crystallography-open-database huggingface dataset:
Crystal structure of the product of Mg2+ insertion into V2O5 single crystals Sample: IIa
Shklover, V.; Haibach, T.; Ried, F.; Nesper, R.; Novak, P.; Journal of Solid State Chemistry 123 (1996) 317–323; doi:10.1006/jssc.1996.0186

data_9012220
_publ_section_title
;
 Crystal structure of the product of Mg2+ insertion into V2O5 single crystals
 Sample: IIa
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              317
_journal_page_last               323
_journal_paper_doi               10.1006/jssc.1996.0186
_journal_volume                  123
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O5 V2'
_chemical_name_mineral           Shcherbinaite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.544
_cell_length_b                   4.383
_cell_length_c                   3.571
_cell_formula_units_Z            2
_cell_volume                     180.683
_database_code_amcsd             0013890
_exptl_crystal_density_diffrn    3.343
_cod_original_formula_sum        'V2 O5'
_cod_database_code               9012220
Crystal structure of the product of Mg2+ insertion into V2O5 single crystals Sample: IIb
Shklover, V.; Haibach, T.; Ried, F.; Nesper, R.; Novak, P.; Journal of Solid State Chemistry 123 (1996) 317–323; doi:10.1006/jssc.1996.0186

data_9012221
_publ_section_title
;
 Crystal structure of the product of Mg2+ insertion into V2O5 single crystals
 Sample: IIb
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              317
_journal_page_last               323
_journal_paper_doi               10.1006/jssc.1996.0186
_journal_volume                  123
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O5 V2'
_chemical_name_mineral           Shcherbinaite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.544
_cell_length_b                   3.571
_cell_length_c                   4.383
_cell_formula_units_Z            2
_cell_volume                     180.683
_database_code_amcsd             0013891
_exptl_crystal_density_diffrn    3.343
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'V2 O5'
_cod_database_code               9012221
Crystal structure refinement of Mg Nb2 O6 columbite from neutron powder diffraction data and study of the ternary system MgO-Nb2O5-NbO, with evidence of formation of new reduced pseudobrookite Mg5-xNb4+xO15-d (1.14<x<1.60) phases Locality: synthetic Note: reported and calculated Biso(O2)'s do not match
Pagola, S.; Carbonio, R. E.; Alonso, J. A.; Fernandez-Diaz M T; Journal of Solid State Chemistry 134 (1997) 76–84; doi:10.1006/jssc.1997.7538

data_9012222
_publ_section_title
;Crystal structure refinement of Mg Nb2 O6 columbite from neutron powder
 diffraction data and study of the ternary system MgO-Nb2O5-NbO, with evidence
 of formation of new reduced pseudobrookite Mg5-xNb4+xO15-d (1.14<x<1.60)
 phases Locality: synthetic Note: reported and calculated Biso(O2)'s do not
 match
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              76
_journal_page_last               84
_journal_volume                  134
_journal_year                    1997
_chemical_formula_sum            'Mg Nb2 O6'
_chemical_name_mineral           Magnocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.1875
_cell_length_b                   5.7001
_cell_length_c                   5.0331
_cell_formula_units_Z            4
_cell_volume                     407.028
_exptl_crystal_density_diffrn    4.995
_cod_database_code               9012222
_journal_paper_doi 10.1006/jssc.1997.7538
_database_code_amcsd 0013944
Crystal structure refinement of Mg Nb2 O6 columbite from neutron powder diffraction data and study of the ternary system MgO-Nb2O5-NbO, with evidence of formation of new reduced pseudobrookite Mg5-xNb4+xO15-d (1.14<x<1.60) phases Locality: synthetic Note: reported and calculated Biso(O2)'s do not match
Pagola, S.; Carbonio, R. E.; Alonso, J. A.; Fernandez-Diaz M T; Journal of Solid State Chemistry 134 (1997) 76–84; doi:10.1006/jssc.1997.7538

data_9012223
_publ_section_title
;Crystal structure refinement of Mg Nb2 O6 columbite from neutron powder
 diffraction data and study of the ternary system MgO-Nb2O5-NbO, with evidence
 of formation of new reduced pseudobrookite Mg5-xNb4+xO15-d (1.14<x<1.60)
 phases Locality: synthetic Note: reported and calculated Biso(O2)'s do not
 match
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              76
_journal_page_last               84
_journal_volume                  134
_journal_year                    1997
_chemical_formula_sum            'Mg Nb2 O6'
_chemical_name_mineral           Columbite-(Mg)
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.1875
_cell_length_b                   5.7001
_cell_length_c                   5.0331
_cell_formula_units_Z            4
_cell_volume                     407.028
_exptl_crystal_density_diffrn    4.995
_cod_database_code               9012223
_journal_paper_doi 10.1006/jssc.1997.7538
_cod_duplicate_entry 9012222
Synthesis, electrical conductivity, and crystal structure of Cu4Sn7S16 and structure refinement of Cu2SnS3
Chen, X.; Wada, H.; Sato, A.; Mieno, M.; Journal of Solid State Chemistry 139 (1998) 144–151; doi:10.1006/jssc.1998.7822

data_9012224
_publ_section_title
;
 Synthesis, electrical conductivity, and crystal structure of Cu4Sn7S16 and
 structure refinement of Cu2SnS3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              144
_journal_page_last               151
_journal_paper_doi               10.1006/jssc.1998.7822
_journal_volume                  139
_journal_year                    1998
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu0.999 S1.5 Sn0.501'
_chemical_name_mineral           Kuramite
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.413
_cell_length_b                   5.413
_cell_length_c                   10.824
_cell_formula_units_Z            2
_cell_volume                     317.149
_database_code_amcsd             0013950
_exptl_crystal_density_diffrn    1.791
_cod_original_formula_sum        'Cu.999 Sn.501 S1.5'
_cod_database_code               9012224
Synthesis, electrical conductivity, and crystal structure of Cu4Sn7S16 and structure refinement of Cu2SnS3
Chen, X.; Wada, H.; Sato, A.; Mieno, M.; Journal of Solid State Chemistry 139 (1998) 144–151; doi:10.1006/jssc.1998.7822

data_9012225
_publ_section_title
;
 Synthesis, electrical conductivity, and crystal structure of Cu4Sn7S16 and
 structure refinement of Cu2SnS3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              144
_journal_page_last               151
_journal_paper_doi               10.1006/jssc.1998.7822
_journal_volume                  139
_journal_year                    1998
_chemical_formula_structural     Cu4Sn7S16
_chemical_formula_sum            'Cu4 S16 Sn7'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.372
_cell_length_b                   7.372
_cell_length_c                   36.0100
_cell_formula_units_Z            3
_cell_volume                     1694.823
_database_code_amcsd             0013951
_exptl_crystal_density_diffrn    4.698
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Cu4 Sn7 S16'
_cod_database_code               9012225
_amcsd_formula_title             Cu4Sn7S16
Structural studies of the natural antimonian pyrochlores I. Mixed valency, cation site splitting, and symmetry reduction in lewisite Sample: Fd-3m refinement
Rouse, R. C.; Dunn, P. J.; Peacor, D. R.; Wang, L.; Journal of Solid State Chemistry 141 (1998) 562–569; doi:10.1006/jssc.1998.8019

data_9012226
_publ_section_title
;
 Structural studies of the natural antimonian pyrochlores I. Mixed valency,
 cation site splitting, and symmetry reduction in lewisite
 Sample: Fd-3m refinement
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              562
_journal_page_last               569
_journal_paper_doi               10.1006/jssc.1998.8019
_journal_volume                  141
_journal_year                    1998
_chemical_compound_source
'cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum
'Al0.06 Ca1.04 Fe0.19 H0.91 Mn0.07 Na0.01 O6.91 Sb1.64 Ti0.76'
_chemical_name_mineral           Lewisite
_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_formula_units_Z            8
_cell_length_a                   10.277
_cell_length_b                   10.277
_cell_length_c                   10.277
_cell_volume                     1085.423
_database_code_amcsd             0013952
_exptl_crystal_density_diffrn    4.964
_cod_data_source_file            cifdata.txt
_cod_data_source_block           'global_12382'
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum
'Ca1.04 Mn.07 Na.01 Sb1.64 Ti.76 Fe.19 Al.06 O6.91 H.91'
_cod_database_code               9012226
Structural studies of the natural antimonian pyrochlores I. Mixed valency, cation site splitting, and symmetry reduction in lewisite Sample: F-43m refinement
Rouse, R. C.; Dunn, P. J.; Peacor, D. R.; Wang, L.; Journal of Solid State Chemistry 141 (1998) 562–569; doi:10.1006/jssc.1998.8019

data_9012227
_publ_section_title
;
 Structural studies of the natural antimonian pyrochlores I. Mixed valency,
 cation site splitting, and symmetry reduction in lewisite
 Sample: F-43m refinement
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              562
_journal_page_last               569
_journal_paper_doi               10.1006/jssc.1998.8019
_journal_volume                  141
_journal_year                    1998
_chemical_compound_source
'cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum
'Al0.06 Ca1.04 Fe0.19 H0.91 Mn0.07 Na0.01 O6.91 Sb1.64 Ti0.76'
_chemical_name_mineral           Lewisite
_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_formula_units_Z            8
_cell_length_a                   10.277
_cell_length_b                   10.277
_cell_length_c                   10.277
_cell_volume                     1085.423
_database_code_amcsd             0013953
_exptl_crystal_density_diffrn    4.963
_cod_original_formula_sum
'Ca1.04 Mn.07 Na.01 Sb1.64 Ti.76 Fe.19 Al.06 O6.91 H.91'
_cod_database_code               9012227
Structural studies of the natural antimonian pyrochlores I. Mixed valency, cation site splitting, and symmetry reduction in lewisite Sample: F23 refinement
Rouse, R. C.; Dunn, P. J.; Peacor, D. R.; Wang, L.; Journal of Solid State Chemistry 141 (1998) 562–569; doi:10.1006/jssc.1998.8019

data_9012228
_publ_section_title
;
 Structural studies of the natural antimonian pyrochlores I. Mixed valency,
 cation site splitting, and symmetry reduction in lewisite
 Sample: F23 refinement
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              562
_journal_page_last               569
_journal_paper_doi               10.1006/jssc.1998.8019
_journal_volume                  141
_journal_year                    1998
_chemical_compound_source
'cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum
'Al0.06 Ca1.04 Fe0.19 H0.91 Mn0.07 Na0.01 O6.91 Sb1.64 Ti0.76'
_chemical_name_mineral           Lewisite
_space_group_IT_number           196
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.277
_cell_length_b                   10.277
_cell_length_c                   10.277
_cell_volume                     1085.423
_database_code_amcsd             0013954
_exptl_crystal_density_diffrn    4.963
_cod_original_formula_sum
'Ca1.04 Mn.07 Na.01 Sb1.64 Ti.76 Fe.19 Al.06 O6.91 H.91'
_cod_database_code               9012228
Rodalquilarite revisited: the hydrothermal synthesis and structural reinvestigation of H3Fe2(TeO3)4Cl
Feger, C. R.; Kolis, J. W.; Gorny, K.; Pennington, C.; Journal of Solid State Chemistry 143 (1999) 254–259; doi:10.1006/jssc.1998.8102

data_9012229
_publ_section_title
;
 Rodalquilarite revisited: the hydrothermal synthesis and structural
 reinvestigation of H3Fe2(TeO3)4Cl
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              254
_journal_page_last               259
_journal_paper_doi               10.1006/jssc.1998.8102
_journal_volume                  143
_journal_year                    1999
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Fe2 H3 O12 Te4'
_chemical_name_mineral           Rodalquilarite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.40
_cell_angle_beta                 78.03
_cell_angle_gamma                76.76
_cell_length_a                   5.103
_cell_length_b                   6.653
_cell_length_c                   9.012
_cell_formula_units_Z            1
_cell_volume                     282.090
_database_code_amcsd             0013969
_exptl_crystal_density_diffrn    5.019
_cod_original_formula_sum        'H3 Fe2 Te4 O12 Cl'
_cod_database_code               9012229
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012230
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Graphite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.461
_cell_length_b                   2.461
_cell_length_c                   6.708
_cell_formula_units_Z            4
_cell_volume                     35.184
_database_code_amcsd             0013978
_exptl_crystal_density_diffrn    2.267
_cod_struct_determination_method theoretical
_cod_database_code               9012230
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: gra_crbl33_ch
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012231
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: gra_crbl33_ch
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Graphite
_space_group_IT_number           67
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.575
_cell_length_b                   5.304
_cell_length_c                   5.635
_cell_formula_units_Z            16
_cell_volume                     136.738
_database_code_amcsd             0013979
_exptl_crystal_density_diffrn    2.334
_cod_struct_determination_method theoretical
_cod_database_code               9012231
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: gra_crbl33_bo
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012232
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: gra_crbl33_bo
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Graphite
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.525
_cell_length_b                   5.334
_cell_length_c                   5.925
_cell_formula_units_Z            16
_cell_volume                     143.008
_database_code_amcsd             0013980
_exptl_crystal_density_diffrn    2.231
_cod_struct_determination_method theoretical
_cod_database_code               9012232
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: gra_crbl43_ch
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012233
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: gra_crbl43_ch
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Graphite
_space_group_IT_number           54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.700
_cell_length_b                   5.978
_cell_length_c                   4.448
_cell_formula_units_Z            16
_cell_volume                     124.974
_database_code_amcsd             0013981
_exptl_crystal_density_diffrn    2.553
_cod_struct_determination_method theoretical
_cod_database_code               9012233
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: gra_crbl43_bo
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012234
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: gra_crbl43_bo
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Graphite
_space_group_IT_number           50
_symmetry_space_group_name_Hall  'P 2 2 -1ab'
_symmetry_space_group_name_H-M   'P b a n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.048
_cell_length_b                   4.885
_cell_length_c                   6.495
_cell_formula_units_Z            16
_cell_volume                     128.435
_database_code_amcsd             0013982
_exptl_crystal_density_diffrn    2.485
_cod_original_sg_symbol_H-M      'P b a n'
_cod_struct_determination_method theoretical
_cod_database_code               9012234
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diam_cr43_ch
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012235
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: diam_cr43_ch
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Diamond
_space_group_IT_number           67
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.964
_cell_length_b                   5.163
_cell_length_c                   4.387
_cell_formula_units_Z            16
_cell_volume                     112.435
_database_code_amcsd             0013983
_exptl_crystal_density_diffrn    2.838
_cod_struct_determination_method theoretical
_cod_database_code               9012235