LMucko/crystallography-open-database huggingface dataset:
Synthesis,X-ray single-crystal structure determination and dehydration study of BaZr~2~F~10~ . 2H~2~O by X-ray powder thermodiffractometry
Gao, Y; Guery, J; Le Bail, A; Jacoboni, C; Journal of Solid State Chemistry 98 (1992) 11–24; doi:10.1016/0022-4596(92)90065-4

data_1000108
_publ_section_title
;
Synthesis,X-ray single-crystal structure determination and dehydration
study of BaZr~2~F~10~ . 2H~2~O by X-ray powder thermodiffractometry
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              11
_journal_page_last               24
_journal_paper_doi               10.1016/0022-4596(92)90065-4
_journal_volume                  98
_journal_year                    1992
_chemical_formula_structural     'Ba (Zr2 F10) (H2 O)2'
_chemical_formula_sum            'Ba F10 H4 O2 Zr2'
_chemical_name_systematic        'Barium fluorodizirconate dihydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8974(3)
_cell_length_b                   7.9076(3)
_cell_length_c                   14.7227(4)
_cell_volume                     919.4
_refine_ls_R_factor_all          0.017
_cod_original_formula_sum        'H4 Ba F10 O2 Zr2'
_cod_database_code               1000108
Crystal structure and thermolysis of K~2~(H~5~O~2~)Al~2~F~9~
Le Bail, A; Duroy, H; Fourquet, J L; Journal of Solid State Chemistry 98 (1992) 151–158; doi:10.1016/0022-4596(92)90081-6

data_1000109
_publ_section_title
;
Crystal structure and thermolysis of K~2~(H~5~O~2~)Al~2~F~9~
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               158
_journal_paper_doi               10.1016/0022-4596(92)90081-6
_journal_volume                  98
_journal_year                    1992
_chemical_formula_structural     'K2 (H5 O2) (Al2 F9)'
_chemical_formula_sum            'Al2 F9 H5 K2 O2'
_chemical_name_systematic
;
Dipotassium aquaoxonium nonafluorodialuminate
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5418(7)
_cell_length_b                   11.3437(7)
_cell_length_c                   3.6733(2)
_cell_volume                     480.9
_refine_ls_R_factor_all          0.035
_cod_original_formula_sum        'H5 Al2 F9 K2 O2'
_cod_database_code               1000109
t-AlF~3~: crystal structure determination from X-ray powder diffraction data. A new MX~3~ corner-sharing octahedra 3D network
Le Bail, A; Fourquet, J L; Bentrup, U; Journal of Solid State Chemistry 100 (1992) 151–159; doi:10.1016/0022-4596(92)90165-R

data_1000110
_publ_section_title
;
t-AlF~3~: crystal structure determination from X-ray powder diffraction
data. A new MX~3~ corner-sharing octahedra 3D network
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               159
_journal_paper_doi               10.1016/0022-4596(92)90165-R
_journal_volume                  100
_journal_year                    1992
_chemical_formula_structural     'Al F3'
_chemical_formula_sum            'Al F3'
_chemical_name_systematic        'Aluminium trifluoride - t'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.1843(3)
_cell_length_b                   10.1843(3)
_cell_length_c                   7.1738(2)
_cell_volume                     744.1
_refine_ls_R_factor_all          0.024
_cod_original_sg_symbol_H-M      'P 4/n m m Z'
_cod_database_code               1000110
Synthesis and crystal structure of Li~8~Bi~2~PdO~10~ from X-ray powder diffraction data
Laligant, Y; Le Bail, A; European Journal of Solid State Inorganic Chemistry 30 (1993) 689–698; doi:

data_1000111
_publ_section_title
;
Synthesis and crystal structure of Li~8~Bi~2~PdO~10~ from X-ray powder
diffraction data
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              689
_journal_page_last               698
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     'Li8 Bi2 Pd O10'
_chemical_formula_sum            'Bi2 Li8 O10 Pd'
_chemical_name_systematic        'Octalithium dibismuth(V) palladium oxide'
_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                 105.781(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7308(2)
_cell_length_b                   4.2042(1)
_cell_length_c                   11.0656(2)
_cell_volume                     435.6
_refine_ls_R_factor_all          0.032
_cod_database_code               1000111
Crystal structure and thermal behaviour of H~2~Ti~3~O~7~: a new defective ramsdellite form from Li^+^/H^+^ exchange on Li~2~Ti~3~O~7~
Le Bail, A; Fourquet, J L; Materials Research Bulletin 27 (1992) 75–85; doi:10.1016/0025-5408(92)90045-2

data_1000112
_publ_section_title
;
Crystal structure and thermal behaviour of H~2~Ti~3~O~7~: a new
defective ramsdellite form from Li^+^/H^+^ exchange on
Li~2~Ti~3~O~7~
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              75
_journal_page_last               85
_journal_paper_doi               10.1016/0025-5408(92)90045-2
_journal_volume                  27
_journal_year                    1992
_chemical_formula_structural     'H.572 Ti.858 O2'
_chemical_formula_sum            'H0.572 O2 Ti0.858'
_chemical_name_systematic        'Hydrogen titanium oxide (0.6/0.9/2)'
_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                   9.7689(6)
_cell_length_b                   2.9212(2)
_cell_length_c                   4.6745(4)
_cell_volume                     133.4
_refine_ls_R_factor_all          0.056
_cod_original_formula_sum        'H.572 O2 Ti.858'
_cod_database_code               1000112
Synthesis and crystal structure of $-alpha-NH~4~(VO~2~)(HPO~4~)
Amoros, P; Le Bail, A; Journal of Solid State Chemistry 97 (1992) 283–291; doi:10.1016/0022-4596(92)90035-T

data_1000113
_publ_section_title
;
Synthesis and crystal structure of $-alpha-NH~4~(VO~2~)(HPO~4~)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              283
_journal_page_last               291
_journal_paper_doi               10.1016/0022-4596(92)90035-T
_journal_volume                  97
_journal_year                    1992
_chemical_formula_structural     '(N H4) (V O2) (H P O4)'
_chemical_formula_sum            'H5 N O6 P V'
_chemical_name_systematic
;
Ammonium dioxovanadium hydrogenphosphate - $-alpha
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_space_group_name_H-M   'P b 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.830(1)
_cell_length_b                   9.233(2)
_cell_length_c                   8.817(2)
_cell_volume                     556.0
_refine_ls_R_factor_all          0.037
_cod_database_code               1000113
Synthesis and structure approach of K~3~Ba~7~Al~6~F~33~Cl~2~
Le Bail, A; Hemon-Ribaud, A; Courbion, G; Journal of Solid State Chemistry 107 (1993) 234–244; doi:10.1006/jssc.1993.1343

data_1000114
_publ_section_title
;
Synthesis and structure approach of K~3~Ba~7~Al~6~F~33~Cl~2~
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              234
_journal_page_last               244
_journal_paper_doi               10.1006/jssc.1993.1343
_journal_volume                  107
_journal_year                    1993
_chemical_formula_structural     'K2.908 Ba7.092 Al6 F33 Cl2'
_chemical_formula_sum            'Al6 Ba7.092 Cl2 F33 K2.908'
_chemical_name_systematic
;
Potassium barium aluminium fluoride chloride (2.9/7.1/6/33/2)
;
_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            3
_cell_length_a                   18.863(4)
_cell_length_b                   18.863(2)
_cell_length_c                   7.636(2)
_cell_volume                     2353.0
_refine_ls_R_factor_all          0.03
_cod_database_code               1000114
Synthesis and crystal structure of a tubular hydroxyphosphite: Zn~11~(HPO~3~)~8~(OH)~6~
Marcos, M D; Amoros, P; Le Bail, A; Journal of Solid State Chemistry 107 (1993) 250–257; doi:10.1006/jssc.1993.1345

data_1000115
_publ_section_title
;
Synthesis and crystal structure of a tubular hydroxyphosphite:
Zn~11~(HPO~3~)~8~(OH)~6~
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              250
_journal_page_last               257
_journal_paper_doi               10.1006/jssc.1993.1345
_journal_volume                  107
_journal_year                    1993
_chemical_formula_structural     'Zn11 (H P O3)8 (O H)6'
_chemical_formula_sum            'H14 O30 P8 Zn11'
_chemical_name_systematic
;
Zinc octakis(hydrogenphosphate(III)) hexahydroxide
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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_formula_units_Z            1
_cell_length_a                   12.872(1)
_cell_length_b                   12.872(1)
_cell_length_c                   4.9772(4)
_cell_volume                     714.2
_refine_ls_R_factor_all          0.03
_cod_database_code               1000115
Structure and phase transitions of low-dimensional thallium vanadium bronze Tl~x~V~2~O~5~ (0.44<=x<=0.48)
Ganne, M; Jouanneaux, A; Tournoux, M; Le Bail, A; Journal of Solid State Chemistry 97 (1992) 186–198; doi:10.1016/0022-4596(92)90024-P

data_1000116
_publ_section_title
;
Structure and phase transitions of low-dimensional thallium vanadium
bronze Tl~x~V~2~O~5~ (0.44<=x<=0.48)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              186
_journal_page_last               198
_journal_paper_doi               10.1016/0022-4596(92)90024-P
_journal_volume                  97
_journal_year                    1992
_chemical_formula_structural     'Tl0.5 V2 O5'
_chemical_formula_sum            'O5 Tl0.5 V2'
_chemical_name_systematic        'Thallium vanadium oxide (0.5/2/5)'
_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                 100.90(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.609(8)
_cell_length_b                   3.6877(2)
_cell_length_c                   9.629(6)
_cell_volume                     404.8
_refine_ls_R_factor_all          0.055
_cod_original_formula_sum        'O5 Tl.5 V2'
_cod_database_code               1000116
The structure of Li3 Cu2 O4, a compound with formal mixed valence
Berger, R; Oennerud, P; Laligant, Y; Le Bail, A; Journal of Alloys Compd. 190 (1993) 295–299; doi:10.1016/0925-8388(93)90415-J

data_1000117
_publ_section_title
;
The structure of Li3 Cu2 O4, a compound with formal mixed valence
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              295
_journal_page_last               299
_journal_paper_doi               10.1016/0925-8388(93)90415-J
_journal_volume                  190
_journal_year                    1993
_chemical_formula_structural     'Li3 (Cu2 O4)'
_chemical_formula_sum            'Cu2 Li3 O4'
_chemical_name_systematic        'Trilithium tetraoxodicuprate'
_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                 119.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.946(5)
_cell_length_b                   2.778(2)
_cell_length_c                   7.260(5)
_cell_volume                     175.3
_refine_ls_R_factor_all          0.076
_cod_database_code               1000117
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from X-ray and neutron powder diffraction data. A monodimensional vanadium(IV) hypophosphite
Le Bail, A; Marcos, M D; Amoros, P; Inorganic Chemistry 33 (1994) 2607–2613; doi:10.1021/ic00090a021

data_1000118
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2607
_journal_page_last               2613
_journal_paper_doi               10.1021/ic00090a021
_journal_volume                  33
_journal_year                    1994
_chemical_formula_structural     '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum            'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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                 121.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.046(3)
_cell_length_b                   8.147(1)
_cell_length_c                   7.548(2)
_cell_volume                     629.4
_refine_ls_R_factor_all          0.032
_cod_database_code               1000118
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from X-ray and neutron powder diffraction data. A monodimensional vanadium(IV) hypophosphite
Le Bail, A; Marcos, M D; Amoros, P; Inorganic Chemistry 33 (1994) 2607–2613; doi:10.1021/ic00090a021

data_1000119
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2607
_journal_page_last               2613
_journal_paper_doi               10.1021/ic00090a021
_journal_volume                  33
_journal_year                    1994
_chemical_formula_analytical     '(V O) (H2 P O2)2 (H2 O)1.17'
_chemical_formula_structural     '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum            'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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                 122.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.179(4)
_cell_length_b                   8.096(1)
_cell_length_c                   7.638(3)
_cell_volume                     633.4
_refine_ls_R_factor_all          0.052
_cod_database_code               1000119
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from X-ray and neutron powder diffraction data. A monodimensional vanadium(IV) hypophosphite
Le Bail, A; Marcos, M D; Amoros, P; Inorganic Chemistry 33 (1994) 2607–2613; doi:10.1021/ic00090a021

data_1000120
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2607
_journal_page_last               2613
_journal_paper_doi               10.1021/ic00090a021
_journal_volume                  33
_journal_year                    1994
_chemical_formula_analytical     '(V O) (H2 P O2)2 (H2 O)1.17'
_chemical_formula_structural     '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum            'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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                 122.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.195(5)
_cell_length_b                   8.111(1)
_cell_length_c                   7.651(3)
_cell_volume                     636.9
_refine_ls_R_factor_all          0.046
_cod_database_code               1000120
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from X-ray and neutron powder diffraction data. A monodimensional vanadium(IV) hypophosphite
Le Bail, A; Marcos, M D; Amoros, P; Inorganic Chemistry 33 (1994) 2607–2613; doi:10.1021/ic00090a021

data_1000121
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2607
_journal_page_last               2613
_journal_paper_doi               10.1021/ic00090a021
_journal_volume                  33
_journal_year                    1994
_chemical_formula_analytical     '(V O) (H2 P O2)2 (H2 O)1.24'
_chemical_formula_structural     '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum            'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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                 123.34(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.262(8)
_cell_length_b                   8.069(2)
_cell_length_c                   7.702(5)
_cell_volume                     636.6
_refine_ls_R_factor_all          0.082
_cod_database_code               1000121
Helical octahedral cis chains in α'-BaFeF~5~
Le Bail, A.; Mercier, A. M.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 15–24; doi:

data_1000122
_publ_section_title
;
 Helical octahedral cis chains in \a'-BaFeF~5~
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              15
_journal_page_last               24
_journal_volume                  32
_journal_year                    1995
_chemical_formula_structural     'Ba (Fe F5)'
_chemical_formula_sum            'Ba F5 Fe'
_chemical_name_systematic
;
Barium catena-pentafluoroferrate(III) - \a'
;
_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                 93.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.532(1)
_cell_length_b                   7.901(1)
_cell_length_c                   11.398(1)
_cell_volume                     856.9
_refine_ls_R_factor_all          0.022
_cod_database_code               1000122
Crystal structure of Fe4 V2 Mo3 O20 determined from conventional X-ray powder diffraction data
Laligant, Y; Permer, L; Le Bail, A; European Journal of Solid State Inorganic Chemistry 32 (1995) 325–334; doi:

data_1000123
_publ_section_title
;
Crystal structure of Fe4 V2 Mo3 O20 determined from conventional X-ray
powder diffraction data
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              325
_journal_page_last               334
_journal_volume                  32
_journal_year                    1995
_chemical_formula_structural     'Fe4 V1.98 Mo3.02 O20'
_chemical_formula_sum            'Fe4 Mo3.02 O20 V1.98'
_chemical_name_systematic
;
Iron vanadium molybdenum oxide (4/1.98/3.02/20)
;
_space_group_IT_number           91
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      91
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5390(3)
_cell_length_b                   9.5390(3)
_cell_length_c                   17.1411(5)
_cell_volume                     1559.7
_refine_ls_R_factor_all          0.03
_cod_database_code               1000123