LMucko/crystallography-open-database huggingface dataset:
A niobium phosphate with a tunnel structure: Ca0.5Cs2Nb6P3O24
Costentin, G; Borel, M M; Grandin, A; Leclaire, A; Raveau, B; Journal of Solid State Chemistry 90 (1991) 279–284; doi:10.1016/0022-4596(91)90143-6

data_1001859
_publ_section_title
;
A niobium phosphate with a tunnel structure: Ca0.5Cs2Nb6P3O24
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              279
_journal_page_last               284
_journal_paper_doi               10.1016/0022-4596(91)90143-6
_journal_volume                  90
_journal_year                    1991
_chemical_formula_structural     'Ca0.504 Cs2 (Nb6 P3 O24)'
_chemical_formula_sum            'Ca0.504 Cs2 Nb6 O24 P3'
_chemical_name_systematic        'Calcium caesium niobiophosphate *'
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.3799(9)
_cell_length_b                   13.3799(9)
_cell_length_c                   10.3713(10)
_cell_volume                     1607.9
_refine_ls_R_factor_all          0.034
_cod_original_sg_symbol_H-M      'R 3 2 H'
_cod_original_formula_sum        'Ca.504 Cs2 Nb6 O24 P3'
_cod_database_code               1001859
Single-crystal structure of K3 Nb8 O21
Benabbas, A; Borel, M M; Grandin, A; Leclaire, A; Raveau, B; Acta Crystallographica C (39,1983-) 49 (1993) 439–441; doi:

data_1001860
_publ_section_title              'Single-crystal structure of K3 Nb8 O21'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              439
_journal_page_last               441
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     'K3 (Nb8 O21)'
_chemical_formula_sum            'K3 Nb8 O21'
_chemical_name_systematic        'Tripotassium tecto-octaniobate'
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.1584(5)
_cell_length_b                   9.1584(5)
_cell_length_c                   12.0404(4)
_cell_volume                     874.6
_refine_ls_R_factor_all          0.044
_cod_database_code               1001860
Structure of a new siliconiobate K6.5 Ca0.75 Nb14 Si4 O47
Borel, M M; Chardon, J; Grandin, A; Leclaire, A; Raveau, B; Acta Crystallographica C (39,1983-) 49 (1993) 570–571; doi:

data_1001861
_publ_section_title
;
Structure of a new siliconiobate K6.5 Ca0.75 Nb14 Si4 O47
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              570
_journal_page_last               571
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     'K6.5 Ca0.75 (Si4 Nb14 O47)'
_chemical_formula_sum            'Ca0.75 K6.5 Nb14 O47 Si4'
_chemical_name_systematic        'Potassium calcium siliconiobate *'
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.046(1)
_cell_length_b                   9.046(1)
_cell_length_c                   27.883(1)
_cell_volume                     1976.0
_refine_ls_R_factor_all          0.028
_cod_original_formula_sum        'Ca.75 K6.5 Nb14 O47 Si4'
_cod_database_code               1001861
A large family of niobium phosphates with the Ca0.5 Cs2 Nb6 P3 O24 structure
Costentin, G; Borel, M M; Grandin, A; Leclaire, A; Raveau, B; Materials Research Bulletin 26 (1991) 301–307; doi:10.1016/0025-5408(91)90025-H

data_1001862
_publ_section_title
;
A large family of niobium phosphates with the Ca0.5 Cs2 Nb6 P3 O24
structure
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              301
_journal_page_last               307
_journal_paper_doi               10.1016/0025-5408(91)90025-H
_journal_volume                  26
_journal_year                    1991
_chemical_formula_structural     'Na Rb2 (Nb6 P3 O24)'
_chemical_formula_sum            'Na Nb6 O24 P3 Rb2'
_chemical_name_systematic
;
Sodium dirubidium tecto-hexaniobotriphosphate(V)
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.3518(5)
_cell_length_b                   13.3518(5)
_cell_length_c                   10.3415(5)
_cell_volume                     1596.6
_refine_ls_R_factor_all          0.048
_cod_original_sg_symbol_H-M      'R 3 2 H'
_cod_database_code               1001862
Significant structural disorganization in alkaline molybdenum(V) aluminophosphates
Guesdon, A; Leclaire, A; Borel, M M; Raveau, B; Chemistry of Materials (1,1989- 7 (1995) 1873–1878; doi:10.1021/cm00058a018

data_1001863
_publ_section_title
;
Significant structural disorganization in alkaline molybdenum(V)
aluminophosphates
;
_journal_coden_ASTM              CMATEX
_journal_name_full               'Chemistry of Materials (1,1989-'
_journal_page_first              1873
_journal_page_last               1878
_journal_paper_doi               10.1021/cm00058a018
_journal_volume                  7
_journal_year                    1995
_chemical_formula_structural     'K2 Cs7 (Mo9 Al3 P11 O59)'
_chemical_formula_sum            'Al3 Cs7 K2 Mo9 O59 P11'
_chemical_name_systematic
;
Dipotassium heptacaesium tecto-nonamolybdo(V)trialumoundecaphosphate(V)
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.952(2)
_cell_length_b                   16.952(2)
_cell_length_c                   11.833(1)
_cell_volume                     2944.9
_refine_ls_R_factor_all          0.043
_cod_database_code               1001863
Copper sublattice ordering in layered Cu M P~2~ Se~6~ (M = In, Cr)
Bourdon, X.; Maisonneuve, V.; Cajipe, V. B.; Payen, C.; Fischer, J. E.; Journal of Alloys and Compounds 283 (1999) 122–127; doi:10.1016/S0925-8388(98)00899-8

data_1004008
_publ_section_title
;
Copper sublattice ordering in layered Cu M P~2~ Se~6~ (M = In, Cr)
;
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              122
_journal_page_last               127
_journal_paper_doi               10.1016/S0925-8388(98)00899-8
_journal_volume                  283
_journal_year                    1999
_chemical_formula_structural     'Cu Cr (P2 Se6)'
_chemical_formula_sum            'Cr Cu P2 Se6'
_chemical_name_systematic
;
Copper(I) Chromium Hexaselenodiphosphate(IV)
;
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 107.09(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.221(1)
_cell_length_b                   10.7702(5)
_cell_length_c                   6.935(3)
_cell_volume                     444.14
_refine_ls_R_factor_all          0.046
_cod_original_formula_sum        'Cr1 Cu1 P2 Se6'
_cod_database_code               1004008
Copper sublattice ordering in layered Cu M P~2~ Se~6~ (M = In, Cr)
Bourdon, X.; Maisonneuve, V.; Cajipe, V. B.; Payen, C.; Fischer, J. E.; Journal of Alloys and Compounds 283 (1999) 122–127; doi:10.1016/S0925-8388(98)00899-8

data_1004009
_publ_section_title
;
Copper sublattice ordering in layered Cu M P~2~ Se~6~ (M = In, Cr)
;
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              122
_journal_page_last               127
_journal_paper_doi               10.1016/S0925-8388(98)00899-8
_journal_volume                  283
_journal_year                    1999
_chemical_formula_structural     'Cu In (P2 Se6)'
_chemical_formula_sum            'Cu In P2 Se6'
_chemical_name_systematic
;
Copper(I) Indium Hexaselenodiphosphate(IV)
;
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   6.4024(1)
_cell_length_b                   6.4024(1)
_cell_length_c                   13.3580(4)
_cell_volume                     474.2
_refine_ls_R_factor_all          0.118
_cod_original_formula_sum        'Cu1 In1 P2 Se6'
_cod_database_code               1004009
S.P.Thanh; J.Renaudin; V.Maisonneuve; Solid State Sciences 2 (2000) 143–; doi:10.1016/S1293-2558(00)00125-4

data_1004010
_journal_name_full               'Solid State Sciences'
_journal_page_first              143
_journal_paper_doi               10.1016/S1293-2558(00)00125-4
_journal_volume                  2
_journal_year                    2000
_chemical_formula_moiety
;
(C6 H18 N2 2+)n,n(Al1 F5 2-)
;
_chemical_formula_sum            'C6 H18 Al F5 N2'
_chemical_name_systematic
;
catena-(1,6-Hexanediammonium (\m~2~-fluoro)-tetrafluoroaluminate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.898(1)
_cell_length_b                   5.514(1)
_cell_length_c                   12.672(3)
_cell_volume                     536.182
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       lamellar
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_gt          0.056
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H18 Al1 F5 N2'
_cod_database_code               1004010
Investigation of th alkaline earth phosphates: synthesis and crystal structure of a new strontium hydrogen phosphate form
Ben Taher, L.; Smiri, L.; Laligant, Y.; Maisonneuve, V.; Journal of Solid State Chemistry 152 (2000) 428–434; doi:10.1006/jssc.2000.8700

data_1004016
_publ_section_title
;
Investigation of th alkaline earth phosphates: synthesis and crystal
structure of a new strontium hydrogen phosphate form
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              428
_journal_page_last               434
_journal_paper_doi               10.1006/jssc.2000.8700
_journal_volume                  152
_journal_year                    2000
_chemical_formula_structural     'Sr (H P O4)'
_chemical_formula_sum            'H O4 P Sr'
_chemical_name_systematic
;
Strontium Hydrogenphosphate(V) - Gamma
;
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   8.131(3)
_cell_length_b                   9.258(5)
_cell_length_c                   18.084(7)
_cell_volume                     1361.31
_refine_ls_R_factor_all          0.039
_cod_original_formula_sum        'H1 O4 P1 Sr1'
_cod_database_code               1004016
High pressure synthesis and structural study of R2CuO4 compounds with R=Y,Tb,Dy,Ho,Er,Tm
Bordet, P.; Capponi, J.-J.; Chaillout, C.; Chateigner, D.; Chenavas, J.; Fournier, T.; Hodeau, J.-L.; Marezio, M.; Perroux, M.; Thomas, G.; Varela, A.; Physica C 193 (1992) 178–188; doi:10.1016/0921-4534(92)90885-G

data_1004018
_publ_section_title
;
 High pressure synthesis and structural study of R2CuO4 compounds with
 R=Y,Tb,Dy,Ho,Er,Tm
;
_journal_name_full               'Physica C'
_journal_page_first              178
_journal_page_last               188
_journal_paper_doi               10.1016/0921-4534(92)90885-G
_journal_volume                  193
_journal_year                    1992
_chemical_formula_structural     'Tm2 Cu O4'
_chemical_formula_sum            'Cu O4 Tm2'
_chemical_name_systematic        'Thulium copper oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           Chateigner
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.83
_cell_length_b                   3.83
_cell_length_c                   11.6
_cell_volume                     170.159
_cod_data_source_file            1004018.cif
_cod_data_source_block           1004018
_cod_depositor_comments
;
 Correcting a typo in the _atom_site_aniso_U_33 data item
 by replacing value '0.11(l)' with value '0.11(1)'.

 Antanas Vaitkus,
 2016-01-05

 Correcting a typo in the _atom_site_aniso_label data item
 by replacing value 'C1' with value 'Cu1'.

 Antanas Vaitkus,
 2016-01-05

 1. Adding commas to author names, to indicate family names
 correctly;
 2. Correcting compound name (Terbium -> Thulium);
 3. Adding
 U11, U22 and U33 from the paper text;
 4. Adding the Z value so that Tm
 and Cu contents match the declared formula;

 J.J. replaced by J.-J. and J.L. by J.-L.
;
_cod_original_formula_sum        'Tm2 Cu O4'
_cod_database_code               1004018
Nouvel affinement de la structure cristalline du thiomolybdate d'ammonium
Belougne, P; Chezeau, N; Lapasset, J; Acta Crystallographica B (24,1968-38,1982) 32 (1976) 3087–3088; doi:10.1107/S056774087600959X

data_1004019
_publ_section_title
;
Nouvel affinement de la structure cristalline du thiomolybdate
d'ammonium
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              3087
_journal_page_last               3088
_journal_paper_doi               10.1107/S056774087600959X
_journal_volume                  32
_journal_year                    1976
_chemical_formula_structural     '(N H4)2 MO S4'
_chemical_formula_sum            'H8 Mo N2 S4'
_chemical_name_systematic        'AMMONIUM TETRATHIOMOLYBDATE'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.57(1)
_cell_length_b                   6.99(1)
_cell_length_c                   12.20(1)
_cell_volume                     816.1
_exptl_crystal_density_meas      2.13
_refine_ls_R_factor_all          0.067
_cod_database_code               1004019
Crystal data for an ilmenite variety of calcium stannate Ca Sn O~3~
Durand, B; Loiseleur, H; Journal of Applied Crystallography 11 (1978) 289–290; doi:

data_1004020
_publ_section_title
;
Crystal data for an ilmenite variety of calcium stannate Ca Sn O~3~
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              289
_journal_page_last               290
_journal_volume                  11
_journal_year                    1978
_chemical_formula_structural     'Ca Sn O3'
_chemical_formula_sum            'Ca O3 Sn'
_chemical_name_systematic        'Calcium trioxostannate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                54.42(3)
_cell_angle_beta                 54.42(3)
_cell_angle_gamma                54.42(3)
_cell_formula_units_Z            2
_cell_length_a                   6.000(2)
_cell_length_b                   6.000(2)
_cell_length_c                   6.000(2)
_cell_volume                     132.9
_exptl_crystal_density_meas      5.16
_refine_ls_R_factor_all          0.092
_cod_original_sg_symbol_H-M      'R -3 R'
_cod_database_code               1004020
Preparation et characterisation de la variete ilmenite des stannates de manganese Mn Sn O~3~ et de calcium Ca Sn O~3~
Durand, B; Diot, M; Mollard, P; Annales de Chimie (Paris) (Vol=Year) 1979 (1979) 559–607; doi:

data_1004021
_publ_section_title
;
Preparation et characterisation de la variete ilmenite des stannates de
manganese Mn Sn O~3~ et de calcium Ca Sn O~3~
;
_journal_coden_ASTM              ANCPAC
_journal_name_full               'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first              559
_journal_page_last               607
_journal_volume                  1979
_journal_year                    1979
_chemical_formula_structural     'Mn Sn O3'
_chemical_formula_sum            'Mn O3 Sn'
_chemical_name_systematic        'Manganese tin(IV) oxide'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                55.65(2)
_cell_angle_beta                 55.65(2)
_cell_angle_gamma                55.65(2)
_cell_formula_units_Z            2
_cell_length_a                   5.740(1)
_cell_length_b                   5.740(1)
_cell_length_c                   5.740(1)
_cell_volume                     120.2
_exptl_crystal_density_meas      6.11
_refine_ls_R_factor_all          0.018
_cod_original_sg_symbol_H-M      'R -3 R'
_cod_database_code               1004021
Preparation et characterisation de la variete ilmenite des stannates de manganese Mn Sn O~3~ et de calcium Ca Sn O~3~
Durand, B; Diot, M; Mollard, P; Annales de Chimie (Paris) (Vol=Year) 1979 (1979) 559–607; doi:

data_1004022
_publ_section_title
;
Preparation et characterisation de la variete ilmenite des stannates de
manganese Mn Sn O~3~ et de calcium Ca Sn O~3~
;
_journal_coden_ASTM              ANCPAC
_journal_name_full               'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first              559
_journal_page_last               607
_journal_volume                  1979
_journal_year                    1979
_chemical_formula_structural     'Ca Sn O3'
_chemical_formula_sum            'Ca O3 Sn'
_chemical_name_systematic        'Calcium tin(IV) oxide'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                54.42(3)
_cell_angle_beta                 54.42(3)
_cell_angle_gamma                54.42(3)
_cell_formula_units_Z            2
_cell_length_a                   6.000(2)
_cell_length_b                   6.000(2)
_cell_length_c                   6.000(2)
_cell_volume                     132.9
_exptl_crystal_density_meas      5.16
_refine_ls_R_factor_all          0.046
_cod_original_sg_symbol_H-M      'R -3 R'
_cod_database_code               1004022
Crystal growth, structure, and properties of K La (Cr O~4~)~2~
Bueno, I; Parada, C; Garcia, O; Puebla, E G; Monge, A; Valero, C R; Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1988 (1988) 1911–1914; doi:

data_1004023
_publ_section_title
;
Crystal growth, structure, and properties of K La (Cr O~4~)~2~
;
_journal_coden_ASTM              JCDTBI
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic
Chemistry (1972-)
;
_journal_page_first              1911
_journal_page_last               1914
_journal_volume                  1988
_journal_year                    1988
_chemical_formula_structural     'K La (Cr O4)2'
_chemical_formula_sum            'Cr2 K La O8'
_chemical_name_systematic        'Potassium lanthanum chromate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.42(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.729(2)
_cell_length_b                   7.4752(7)
_cell_length_c                   11.049(6)
_cell_volume                     720.3
_refine_ls_R_factor_all          0.024
_cod_database_code               1004023
Synthesis and structure determination of (N H4)2 Ti F4 O
Patarin, J; Marcuccilli-Hoffner, F; Kessler, H; Daniels, P; European Journal of Solid State Inorganic Chemistry 31 (1994) 501–511; doi:

data_1004024
_publ_section_title
;
Synthesis and structure determination of (N H4)2 Ti F4 O
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              501
_journal_page_last               511
_journal_volume                  31
_journal_year                    1994
_chemical_formula_structural     '(N H4)2 (Ti F4 O)'
_chemical_formula_sum            'F4 H8 N2 O Ti'
_chemical_name_systematic        'Diammonium oxotetrafluorotitanate'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3245(1)
_cell_length_b                   7.5422(1)
_cell_length_c                   11.0095(2)
_cell_volume                     525.2
_refine_ls_R_factor_all          0.036
_cod_original_formula_sum        'H8 F4 N2 O Ti'
_cod_database_code               1004024