LMucko/crystallography-open-database huggingface dataset:
Crystal structure and solid-state nuclear magnetic resonance characterization of an oxyfluorinated three-dimensional framework gallophosphate with ULM-4 structural type. Structural relationships with (Ga As O4)-2
Loiseau, T; Taulelle, F; Ferey, G; Microporous Materials 9 (1997) 83–93; doi:10.1016/S0927-6513(96)00094-6

data_1000458
_publ_section_title
;
Crystal structure and solid-state nuclear magnetic resonance
characterization of an oxyfluorinated three-dimensional framework
gallophosphate with ULM-4 structural type. Structural relationships
with (Ga As O4)-2
;
_journal_coden_ASTM              MCMTEV
_journal_name_full               'Microporous Materials'
_journal_page_first              83
_journal_page_last               93
_journal_paper_doi               10.1016/S0927-6513(96)00094-6
_journal_volume                  9
_journal_year                    1997
_chemical_formula_structural
;
(Ga3 (P O4)3 F2) ((N H3) (C H2)3 (N H3))0.75 (H3 O)0.5
;
_chemical_formula_sum            'C2.25 H10.5 F2 Ga3 N1.5 O12.5 P3'
_chemical_name_systematic
;
Trigallium tris(phosphate(V)) difluoride - 1,3-diaminopropane - oxonium
(1/0.75/0.5)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.674(1)
_cell_length_b                   10.190(2)
_cell_length_c                   16.82599(300)
_cell_volume                     1483.2
_refine_ls_R_factor_all          0.045
_cod_depositor_comments
;
 Correcting the summary chemical formula by changing it from
 'F2 Ga3 H10.5 N1.5 O12.5 P3' to 'C2.25 H10.5 F2 Ga3 N1.5 O12.5 P3'.

 Antanas Vaitkus,
 2018-07-07

 Removing dummy hydrogen atoms.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_formula_sum        'H10.5 F2 Ga3 N1.5 O12.5 P3'
_cod_database_code               1000458
A cementitious compound with composition 3CaO . Al2O3 . CaCO3 . 11H2O
Francois, M; Renaudin, G; Evrard, O; Acta Crystallographica C (39,1983-) 54 (1998) 1214–1217; doi:

data_1000459
_publ_section_title
;
A cementitious compound with composition 3CaO . Al2O3 . CaCO3 . 11H2O
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1214
_journal_page_last               1217
_journal_volume                  54
_journal_year                    1998
_chemical_formula_structural     'Ca4 Al2 (O H)12 (C O3) (H2 O)5'
_chemical_formula_sum            'C H22 Al2 Ca4 O20'
_chemical_name_systematic
;
Tetracalcium dialuminium dodecahydroxide carbonate pentahydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_equiv_pos_as_xyz       x,y,z
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                64.77(2)
_cell_angle_beta                 82.75(2)
_cell_angle_gamma                81.43(2)
_cell_formula_units_Z            1
_cell_length_a                   5.7747(14)
_cell_length_b                   8.4689(11)
_cell_length_c                   9.923(3)
_cell_volume                     433.0
_refine_ls_R_factor_all          0.027
_cod_depositor_comments
;
 Correcting the summary chemical formula by changing it from 'Al2 Ca4 H22 O20'
 to 'C H22 Al2 Ca4 O20'.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_formula_sum        'H22 Al2 Ca4 O20'
_cod_database_code               1000459
Structural aspects and magnetic properties of the lamellar compound Cu0.5 Cr0.5 P S3
Colombet, P; Leblanc, A; Danot, M; Rouxel, J; Journal of Solid State Chemistry 41 (1982) 174–184; doi:10.1016/0022-4596(82)90200-6

data_1000460
_publ_section_title
;
Structural aspects and magnetic properties of the lamellar compound
Cu0.5 Cr0.5 P S3
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              174
_journal_page_last               184
_journal_paper_doi               10.1016/0022-4596(82)90200-6
_journal_volume                  41
_journal_year                    1982
_chemical_formula_structural     '(Cu0.5 Cr0.5) P S3'
_chemical_formula_sum            'Cr0.5 Cu0.5 P S3'
_chemical_name_systematic
;
Copper chromium phosphorus sulfide (0.5/0.5/1/3)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.916(1)
_cell_length_b                   10.246(2)
_cell_length_c                   13.415(5)
_cell_volume                     777.2
_exptl_crystal_density_meas      3.08
_refine_ls_R_factor_all          0.056
_cod_original_formula_sum        'Cr.5 Cu.5 P S3'
_cod_database_code               1000460
Structures of cesium containing fluorides, VI:The pyrochlore-related layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x
Courbion, G; de Pape, R; Knoke, G; Babel, D; Journal of Solid State Chemistry 49 (1983) 353–361; doi:10.1016/S0022-4596(83)80013-9

data_1000461
_publ_section_title
;
Structures of cesium containing fluorides, VI:The pyrochlore-related
layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              353
_journal_page_last               361
_journal_paper_doi               10.1016/S0022-4596(83)80013-9
_journal_volume                  49
_journal_year                    1983
_chemical_formula_structural     'Cs4 Cr5 F18.24'
_chemical_formula_sum            'Cr5 Cs4 F18.24'
_chemical_name_systematic        'Caesium chromium fluoride (4/5/18.24)'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.2
_cell_length_b                   7.2
_cell_length_c                   10.679
_cell_volume                     479.4
_refine_ls_R_factor_all          0.045
_cod_database_code               1000461
Structures of cesium containing fluorides, VI:The pyrochlore-related layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x
Courbion, G; de Pape, R; Knoke, G; Babel, D; Journal of Solid State Chemistry 49 (1983) 353–361; doi:10.1016/S0022-4596(83)80013-9

data_1000462
_publ_section_title
;
Structures of cesium containing fluorides, VI:The pyrochlore-related
layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              353
_journal_page_last               361
_journal_paper_doi               10.1016/S0022-4596(83)80013-9
_journal_volume                  49
_journal_year                    1983
_chemical_formula_structural     'Cs4 Co Cr4 F18.24'
_chemical_formula_sum            'Co Cr4 Cs4 F18.24'
_chemical_name_systematic        'Tetracaesium cobalt tetrachromium fluoride'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.203
_cell_length_b                   7.203
_cell_length_c                   10.761
_cell_volume                     483.5
_exptl_crystal_density_meas      3.87
_refine_ls_R_factor_all          0.041
_cod_database_code               1000462
Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
Attfield, J. P.; Ferey, G.; Journal of Solid State Chemistry 82 (1989) 132–138; doi:10.1016/0022-4596(89)90232-6

data_1000463
_publ_section_title
;
Structure determination of La2 O2 C O3-II and the unusual disordered
phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              132
_journal_page_last               138
_journal_paper_doi               10.1016/0022-4596(89)90232-6
_journal_volume                  82
_journal_year                    1989
_chemical_formula_structural     'La2 O2 (C O3)'
_chemical_formula_sum            'C La2 O5'
_chemical_name_systematic        'Lanthanum dioxide carbonate'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.0755(6)
_cell_length_b                   4.0755(6)
_cell_length_c                   15.957(1)
_cell_volume                     229.5
_refine_ls_R_factor_all          0.075
_cod_database_code               1000463
Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
Attfield, J. P.; Ferey, G.; Journal of Solid State Chemistry 82 (1989) 132–138; doi:10.1016/0022-4596(89)90232-6

data_1000464
_publ_section_title
;
Structure determination of La2 O2 C O3-II and the unusual disordered
phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              132
_journal_page_last               138
_journal_paper_doi               10.1016/0022-4596(89)90232-6
_journal_volume                  82
_journal_year                    1989
_chemical_formula_analytical     'Li.3 La2 O2 C O3'
_chemical_formula_structural     'La2 O2.3 (C O3)0.85'
_chemical_formula_sum            'C0.85 La2 O4.85'
_chemical_name_systematic        'Lanthanum oxide carbonate (2/2.3/0.85)'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.0852(4)
_cell_length_b                   4.0852(4)
_cell_length_c                   16.2211(6)
_cell_volume                     234.4
_refine_ls_R_factor_all          0.094
_cod_database_code               1000464
Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
Attfield, J. P.; Ferey, G.; Journal of Solid State Chemistry 82 (1989) 132–138; doi:10.1016/0022-4596(89)90232-6

data_1000465
_publ_section_title
;
Structure determination of La2 O2 C O3-II and the unusual disordered
phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              132
_journal_page_last               138
_journal_paper_doi               10.1016/0022-4596(89)90232-6
_journal_volume                  82
_journal_year                    1989
_chemical_formula_structural     'Li0.52 La2 O2.52 (C O3)0.74'
_chemical_formula_sum            'C0.74 La2 Li0.52 O4.74'
_chemical_name_systematic
;
Lithium lanthanum oxide carbonate (0.52/2/2.52/0.74)
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.0580(1)
_cell_length_b                   4.0580(1)
_cell_length_c                   16.22189(10)
_cell_volume                     231.3
_refine_ls_R_factor_all          0.053
_cod_original_formula_sum        'La2 Li.52 O4.74'
_cod_database_code               1000465
Room-temperature structure of iron(II) hexafluorostannate(IV) hexahydrate
Benghalem, A; Leblanc, M; Calage, Y; Acta Crystallographica C (39,1983-) 46 (1990) 2453–2454; doi:

data_1000466
_publ_section_title
;
Room-temperature structure of iron(II) hexafluorostannate(IV)
hexahydrate
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              2453
_journal_page_last               2454
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     '(Fe (H2 O)6) (Sn F6)'
_chemical_formula_sum            'F6 Fe H12 O6 Sn'
_chemical_name_systematic        'Hexaaquairon hexafluorostannate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.826(2)
_cell_length_b                   9.826(2)
_cell_length_c                   10.106(2)
_cell_volume                     845.0
_database_code_amcsd             0010243
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      2.34
_refine_ls_R_factor_all          0.029
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_original_formula_sum        'H12 F6 Fe O6 Sn'
_cod_database_code               1000466
_amcsd_formula_title             FeSnF6.6H2O
A study of the structural phase transitions in Al F3: X-ray powder diffraction, DSC and Raman scattering investigations of the lattice dynamics and phonon spectrum
Daniel, Ph; Bulou, A; Rousseau, M; Nouet, J; Fourquet, J L; Leblanc, M; Burriel, R; Journal of Physics: Condensed Matter 2 (1990) 5663–5677; doi:10.1088/0953-8984/2/26/003

data_1000467
_publ_section_title
;
A study of the structural phase transitions in Al F3: X-ray powder
diffraction, DSC and Raman scattering investigations of the lattice
dynamics and phonon spectrum
;
_journal_coden_ASTM              JCOMEL
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              5663
_journal_page_last               5677
_journal_paper_doi               10.1088/0953-8984/2/26/003
_journal_volume                  2
_journal_year                    1990
_chemical_formula_structural     'Al F3'
_chemical_formula_sum            'Al F3'
_chemical_name_systematic        'Aluminium fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.9305(6)
_cell_length_b                   4.9305(6)
_cell_length_c                   12.4462(7)
_cell_volume                     262.0
_refine_ls_R_factor_all          0.026
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               1000467
Structural and vibrational study of V F3
Daniel, P; Bulou, A; Leblanc, M; Rousseau, M; Nouet, J; Materials Research Bulletin 25 (1990) 413–420; doi:10.1016/0025-5408(90)90175-2

data_1000468
_publ_section_title              'Structural and vibrational study of V F3'
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              413
_journal_page_last               420
_journal_paper_doi               10.1016/0025-5408(90)90175-2
_journal_volume                  25
_journal_year                    1990
_chemical_formula_structural     'V F3'
_chemical_formula_sum            'F3 V'
_chemical_name_systematic        'Vanadium(III) fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.168(2)
_cell_length_b                   5.168(2)
_cell_length_c                   13.438(5)
_cell_volume                     310.8
_refine_ls_R_factor_all          0.026
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               1000468
The crystal structure of a novel cyclotrisilicate: Cs8 Nb10 O23 (Si3 O9)2. Its relationship with the pyrochlore and benitoite types
Crosnier, M P; Pagnoux, C; Guyomard, D; Verbaere, A; Piffard, Y; Tournoux, M; European Journal of Solid State Inorganic Chemistry 28 (1991) 971–981; doi:

data_1000469
_publ_section_title
;
The crystal structure of a novel cyclotrisilicate: Cs8 Nb10 O23 (Si3
O9)2. Its relationship with the pyrochlore and benitoite types
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              971
_journal_page_last               981
_journal_volume                  28
_journal_year                    1991
_chemical_formula_structural     'Cs8 Nb10 O23 (Si3 O9)2'
_chemical_formula_sum            'Cs8 Nb10 O41 Si6'
_chemical_name_systematic
;
Caesium niobium oxide cyclo-trisilicate (8/10/23/2)
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.342(1)
_cell_length_b                   7.342(1)
_cell_length_c                   22.16599(300)
_cell_volume                     1034.8
_refine_ls_R_factor_all          0.038
_cod_database_code               1000469
Crystal growth and structures of rare earth fluorocarbonates: I. Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the corresponding huanghoite and cebaite type structures
Mercier, N; Leblanc, M; European Journal of Solid State Inorganic Chemistry 30 (1993) 195–205; doi:

data_1000470
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: I.
Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the
corresponding huanghoite and cebaite type structures
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              195
_journal_page_last               205
_journal_volume                  30
_journal_year                    1993
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ba Sm (C O3)2 F'
_chemical_formula_sum            'C Ba F O6 Sm'
_chemical_name_mineral           'Huanghoite (Sm)'
_chemical_name_systematic        'Barium samarium bis(carbonate) fluoride'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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_formula_units_Z            6
_cell_length_a                   5.016(1)
_cell_length_b                   5.016(1)
_cell_length_c                   37.94398(600)
_cell_volume                     826.8
_refine_ls_R_factor_all          0.019
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_original_formula_sum        'Ba F O6 Sm'
_cod_database_code               1000470
Crystal growth and structures of rare earth fluorocarbonates: I. Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the corresponding huanghoite and cebaite type structures
Mercier, N; Leblanc, M; European Journal of Solid State Inorganic Chemistry 30 (1993) 195–205; doi:

data_1000471
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: I.
Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the
corresponding huanghoite and cebaite type structures
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              195
_journal_page_last               205
_journal_volume                  30
_journal_year                    1993
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ba3 La2 (C O3)5 F2'
_chemical_formula_sum            'C5 Ba3 F2 La2 O15'
_chemical_name_mineral           'Cebaite (La)'
_chemical_name_systematic
;
Tribarium dilanthanum pentakis(carbonate) difluoride
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 94.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.47198(600)
_cell_length_b                   5.098(2)
_cell_length_c                   13.325(3)
_cell_volume                     1453.1
_refine_ls_R_factor_all          0.022
_cod_original_formula_sum        'Ba3 F2 La2 O15'
_cod_database_code               1000471
Na5 V2 P3 O14 . H2 O, a tetravalent vanadium phosphate with alayer structure and a pure pyramidal coordination of V(IV)
Benhamada, L; Grandin, A; Borel, M M; Leclaire, A; Leblanc, M; Raveau, B; Journal of Solid State Chemistry 96 (1992) 390–396; doi:10.1016/S0022-4596(05)80273-7

data_1000472
_publ_section_title
;
Na5 V2 P3 O14 . H2 O, a tetravalent vanadium phosphate with alayer
structure and a pure pyramidal coordination of V(IV)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              390
_journal_page_last               396
_journal_paper_doi               10.1016/S0022-4596(05)80273-7
_journal_volume                  96
_journal_year                    1992
_chemical_formula_structural     'Na5 (P3 V2 O14) (H2 O)'
_chemical_formula_sum            'H2 Na5 O15 P3 V2'
_chemical_name_systematic
;
Pentasodium phyllo-triphosphato(V)divanadate(IV) hydrate
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.134(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3089(4)
_cell_length_b                   20.10379(80)
_cell_length_c                   5.1172(5)
_cell_volume                     648.9
_refine_ls_R_factor_all          0.049
_cod_database_code               1000472