LMucko/crystallography-open-database huggingface dataset:
Structure of Na2 Ca (H P O4)2 determined ab initio from conventional powder diffraction data
Ben Chaabane, T; Smiri-Dogguy, L; Laligant, Y; Le Bail, A; European Journal of Solid State Inorganic Chemistry 34 (1997) 937–946; doi:

data_1000140
_publ_section_title
;
Structure of Na2 Ca (H P O4)2 determined ab initio from conventional
powder diffraction data
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              937
_journal_page_last               946
_journal_volume                  34
_journal_year                    1997
_chemical_formula_structural     'Na2 Ca (H P O4)2'
_chemical_formula_sum            'Ca H2 Na2 O8 P2'
_chemical_name_systematic        'Disodium calcium bis(hydrogenphosphate(V))'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.782(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0652(3)
_cell_length_b                   7.1468(2)
_cell_length_c                   5.4700(2)
_cell_volume                     350.2
_refine_ls_R_factor_all          0.041
_cod_original_formula_sum        'H2 Ca Na2 O8 P2'
_cod_database_code               1000140
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3 (0<=x<=1).
Fourquet, J L; Gillet, P A; Le Bail, A; Materials Research Bulletin 24 (1989) 1207–1214; doi:10.1016/0025-5408(89)90195-5

data_1000141
_publ_section_title
;
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3
(0<=x<=1).
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1207
_journal_page_last               1214
_journal_paper_doi               10.1016/0025-5408(89)90195-5
_journal_volume                  24
_journal_year                    1989
_chemical_formula_structural     'Li Sb O3'
_chemical_formula_sum            'Li O3 Sb'
_chemical_name_systematic        'Lithium antimony(V) oxide'
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2ab 2n'
_symmetry_space_group_name_H-M   'P n c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9005(2)
_cell_length_b                   8.4892(3)
_cell_length_c                   5.1816(2)
_cell_volume                     215.6
_refine_ls_R_factor_all          0.079
_cod_database_code               1000141
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3 (0<=x<=1).
Fourquet, J L; Gillet, P A; Le Bail, A; Materials Research Bulletin 24 (1989) 1207–1214; doi:10.1016/0025-5408(89)90195-5

data_1000142
_publ_section_title
;
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3
(0<=x<=1).
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1207
_journal_page_last               1214
_journal_paper_doi               10.1016/0025-5408(89)90195-5
_journal_volume                  24
_journal_year                    1989
_chemical_formula_structural     'Li0.4 H0.6 Sb O3'
_chemical_formula_sum            'H0.6 Li0.4 O3 Sb'
_chemical_name_systematic
;
Lithium hydrogen antimony oxide (0.4/0.6/1/3)
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2ab 2n'
_symmetry_space_group_name_H-M   'P n c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7260(5)
_cell_length_b                   8.659(1)
_cell_length_c                   5.2306(6)
_cell_volume                     214.0
_refine_ls_R_factor_all          0.0992
_cod_original_formula_sum        'H.6 Li.4 O3 Sb'
_cod_database_code               1000142
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3 (0<=x<=1).
Fourquet, J L; Gillet, P A; Le Bail, A; Materials Research Bulletin 24 (1989) 1207–1214; doi:10.1016/0025-5408(89)90195-5

data_1000143
_publ_section_title
;
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3
(0<=x<=1).
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1207
_journal_page_last               1214
_journal_paper_doi               10.1016/0025-5408(89)90195-5
_journal_volume                  24
_journal_year                    1989
_chemical_formula_structural     'Li0.33 H0.67 Sb O3'
_chemical_formula_sum            'H0.67 Li0.33 O3 Sb'
_chemical_name_systematic
;
Lithium hydrogen antimony oxide (0.3/0.7/1/3)
;
_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                 90.8(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2526(3)
_cell_length_b                   4.7331(3)
_cell_length_c                   8.6322(6)
_cell_volume                     214.6
_refine_ls_R_factor_all          0.1072
_cod_original_formula_sum        'H.67 Li.33 O3 Sb'
_cod_database_code               1000143
Structure determination of Na Pb Fe2 F9 by x-ray powder diffraction
Le Bail, A; Journal of Solid State Chemistry 83 (1989) 267–271; doi:10.1016/0022-4596(89)90176-X

data_1000144
_publ_section_title
;
Structure determination of Na Pb Fe2 F9 by x-ray powder diffraction
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              267
_journal_page_last               271
_journal_paper_doi               10.1016/0022-4596(89)90176-X
_journal_volume                  83
_journal_year                    1989
_chemical_formula_structural     'Na Pb Fe2 F9'
_chemical_formula_sum            'F9 Fe2 Na Pb'
_chemical_name_systematic        'Sodium lead diiron(III) fluoride'
_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                 93.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.308(3)
_cell_length_b                   12.559(5)
_cell_length_c                   7.640(3)
_cell_volume                     700.2
_refine_ls_R_factor_all          0.092
_cod_database_code               1000144
On the structure of Na5 V2 P3 O14 . (H2 O)
Le Bail, A; Journal of Solid State Chemistry 102 (1993) 281–282; doi:10.1006/jssc.1993.1033

data_1000145
_publ_section_title              'On the structure of Na5 V2 P3 O14 . (H2 O)'
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              281
_journal_page_last               282
_journal_paper_doi               10.1006/jssc.1993.1033
_journal_volume                  102
_journal_year                    1993
_chemical_formula_structural     'Na5 (P3 V2 O14) (H2 O)'
_chemical_formula_sum            'H2 Na5 O15 P3 V2'
_chemical_name_systematic
;
Pentasodium phyllo-triphosphatodivanadate(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          0.025
_cod_database_code               1000145
Structure determination of A2 Na Al3 F12 (A= K, Rb)
Le Bail, A.; Gao, Y.; Fourquet, J. L.; Jacoboni, C. J.; Materials Research Bulletin 25 (1990) 831–839; doi:10.1016/0025-5408(90)90059-B

data_1000146
_publ_section_title
;
Structure determination of A2 Na Al3 F12 (A= K, Rb)
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              831
_journal_page_last               839
_journal_paper_doi               10.1016/0025-5408(90)90059-B
_journal_volume                  25
_journal_year                    1990
_chemical_formula_structural     'Rb2 Na (Al F4)3'
_chemical_formula_sum            'Al3 F12 Na Rb2'
_chemical_name_systematic
;
Dirubidium sodium tris(tetrafluoroaluminate)
;
_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                 125.04(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.046(6)
_cell_length_b                   6.984(4)
_cell_length_c                   7.093(4)
_cell_volume                     488.6
_exptl_crystal_density_meas      3.4
_refine_ls_R_factor_all          0.038
_cod_database_code               1000146
Structure determination of A2 Na Al3 F12 (A= K, Rb)
Le Bail, A.; Gao, Y.; Fourquet, J. L.; Jacoboni, C. J.; Materials Research Bulletin 25 (1990) 831–839; doi:10.1016/0025-5408(90)90059-B

data_1000147
_publ_section_title
;
Structure determination of A2 Na Al3 F12 (A= K, Rb)
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              831
_journal_page_last               839
_journal_paper_doi               10.1016/0025-5408(90)90059-B
_journal_volume                  25
_journal_year                    1990
_chemical_formula_structural     'K2 Na (Al F4)3'
_chemical_formula_sum            'Al3 F12 K2 Na'
_chemical_name_systematic
;
Dipotassium sodium tris(tetrafluoroaluminate)
;
_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                 125.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.882(7)
_cell_length_b                   6.983(4)
_cell_length_c                   6.942(4)
_cell_volume                     670.8
_exptl_crystal_density_meas      2.9
_refine_ls_R_factor_all          0.038
_cod_database_code               1000147
Li~6~P~6~O~18~: X-ray powder structure determination of lithium cyclohexaphosphate
Ben-Chaabane, T.; Smiri-Dogguy, L.; Laligant, Y.; Le Bail, A.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 255–264; doi:10.1016/S0992-4361(98)80006-4

data_1000148
_publ_section_title
;
 Li~6~P~6~O~18~: X-ray powder structure determination of lithium
 cyclohexaphosphate
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   3
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              255
_journal_page_last               264
_journal_paper_doi               10.1016/S0992-4361(98)80006-4
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Li6 (P6 O18)'
_chemical_formula_sum            'Li6 O18 P6'
_chemical_name_systematic        'Hexalithium cyclo-hexaphosphate'
_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                 99.433(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9911(3)
_cell_length_b                   17.03189(60)
_cell_length_c                   5.3208(2)
_cell_volume                     714.4
_database_code_amcsd             0012621
_refine_ls_R_factor_all          0.034
_cod_database_code               1000148
Structure of α-NaCaAlF~6~ determined ab initio from conventional powder diffraction data
Le Bail, A.; Hemon-Ribaud, A.; Courbion, G.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 265–272; doi:10.1016/S0992-4361(98)80007-6

data_1000149
_publ_section_title
;
 Structure of \a-NaCaAlF~6~ determined ab initio from
 conventional powder diffraction data
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   3
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              265
_journal_page_last               272
_journal_paper_doi               10.1016/S0992-4361(98)80007-6
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Na Ca (Al F6)'
_chemical_formula_sum            'Al Ca F6 Na'
_chemical_name_systematic        'Sodium calcium hexafluoroaluminate - \a'
_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                 91.499(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7423(3)
_cell_length_b                   5.1927(2)
_cell_length_c                   20.35139(90)
_cell_volume                     923.6
_refine_ls_R_factor_all          0.052
_cod_database_code               1000149
Synthesis and crystal structure of α-Ba~2~ZrF~8~ and Pb~2~ZrF~8~ determined ab initio from synchrotron and neutron powder diffraction data
Le Bail, A.; Laval, J.-P.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 357–372; doi:10.1016/S0992-4361(98)80432-3

data_1000150
_publ_section_title
;
 Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
 determined ab initio from synchrotron and neutron powder diffraction
 data
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   4-5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              357
_journal_page_last               372
_journal_paper_doi               10.1016/S0992-4361(98)80432-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Ba2 Zr F8'
_chemical_formula_sum            'Ba2 F8 Zr'
_chemical_name_systematic        'Dibarium zirconium fluoride - \a'
_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                   9.7401(1)
_cell_length_b                   5.6147(1)
_cell_length_c                   11.8871(1)
_cell_volume                     650.1
_refine_ls_R_factor_all          0.047
_cod_database_code               1000150
Synthesis and crystal structure of α-Ba~2~ZrF~8~ and Pb~2~ZrF~8~ determined ab initio from synchrotron and neutron powder diffraction data
Le Bail, A.; Laval, J.-P.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 357–372; doi:10.1016/S0992-4361(98)80432-3

data_1000151
_publ_section_title
;
 Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
 determined ab initio from synchrotron and neutron powder diffraction
 data
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   4-5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              357
_journal_page_last               372
_journal_paper_doi               10.1016/S0992-4361(98)80432-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Ba2 Zr F8'
_chemical_formula_sum            'Ba2 F8 Zr'
_chemical_name_systematic        'Dibarium zirconium fluoride - \a'
_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                   9.7426(3)
_cell_length_b                   5.6157(2)
_cell_length_c                   11.8877(3)
_cell_volume                     650.4
_refine_ls_R_factor_all          0.029
_cod_database_code               1000151
Synthesis and crystal structure of α-Ba~2~ZrF~8~ and Pb~2~ZrF~8~ determined ab initio from synchrotron and neutron powder diffraction data
Le Bail, A.; Laval, J.-P.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 357–372; doi:10.1016/S0992-4361(98)80432-3

data_1000152
_publ_section_title
;
 Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
 determined ab initio from synchrotron and neutron powder diffraction
 data
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   4-5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              357
_journal_page_last               372
_journal_paper_doi               10.1016/S0992-4361(98)80432-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Ba2 Zr F8'
_chemical_formula_sum            'Ba2 F8 Zr'
_chemical_name_systematic        'Dibarium zirconium fluoride - \a'
_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                   9.7401(2)
_cell_length_b                   5.6167(1)
_cell_length_c                   11.8839(3)
_cell_volume                     650.1
_refine_ls_R_factor_all          0.024
_cod_database_code               1000152
Synthesis and crystal structure of α-Ba~2~ZrF~8~ and Pb~2~ZrF~8~ determined ab initio from synchrotron and neutron powder diffraction data
Le Bail, A.; Laval, J.-P.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 357–372; doi:10.1016/S0992-4361(98)80432-3

data_1000153
_publ_section_title
;
 Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
 determined ab initio from synchrotron and neutron powder diffraction
 data
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   4-5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              357
_journal_page_last               372
_journal_paper_doi               10.1016/S0992-4361(98)80432-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Ba2 Zr F8'
_chemical_formula_sum            'Ba2 F8 Zr'
_chemical_name_systematic        'Dibarium zirconium fluoride - \a'
_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                   9.7472(2)
_cell_length_b                   5.6173(1)
_cell_length_c                   11.8995(3)
_cell_volume                     651.5
_refine_ls_R_factor_all          0.02
_cod_database_code               1000153
Synthesis and crystal structure of α-Ba~2~ZrF~8~ and Pb~2~ZrF~8~ determined ab initio from synchrotron and neutron powder diffraction data
Le Bail, A.; Laval, J.-P.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 357–372; doi:10.1016/S0992-4361(98)80432-3

data_1000154
_publ_section_title
;
 Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
 determined ab initio from synchrotron and neutron powder diffraction
 data
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   4-5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              357
_journal_page_last               372
_journal_paper_doi               10.1016/S0992-4361(98)80432-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Pb2 Zr F8'
_chemical_formula_sum            'F8 Pb2 Zr'
_chemical_name_systematic        'Dilead zirconium fluoride'
_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                   10.0800(3)
_cell_length_b                   5.3262(1)
_cell_length_c                   11.6637(3)
_cell_volume                     626.2
_refine_ls_R_factor_all          0.034
_cod_database_code               1000154
A new study of the structure of La Ni5 D6.7 using a modified Rietveld method for the refinement of neutron powder diffraction data
Lartigue, C; Le Bail, A; Percheron Guegan, A; Journal of the Less-Common Metals 129 (1987) 65–76; doi:10.1016/0022-5088(87)90034-8

data_1000155
_publ_section_title
;
A new study of the structure of La Ni5 D6.7 using a modified Rietveld
method for the refinement of neutron powder diffraction data
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              65
_journal_page_last               76
_journal_paper_doi               10.1016/0022-5088(87)90034-8
_journal_volume                  129
_journal_year                    1987
_chemical_formula_analytical     'La Ni5 D6.7'
_chemical_formula_structural     'La Ni5 D7'
_chemical_formula_sum            'D7 La Ni5'
_chemical_name_systematic        'Lanthanum nickel deuteride (1/5/7)'
_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            2
_cell_length_a                   5.409(2)
_cell_length_b                   5.409(2)
_cell_length_c                   8.600(1)
_cell_volume                     217.9
_refine_ls_R_factor_all          0.081
_cod_database_code               1000155