LMucko/crystallography-open-database huggingface dataset:
Synthesis and structure of [Zn~8~(HPO~4~)~8~(H~2~PO~4~)~8~] · [(C~2~H~8~N)~8~] · 4H~2~O
Reinert, P.; Zabukovec Logar, N.; Patarin, J.; Kaucic, V.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 373–387; doi:10.1016/S0992-4361(98)80433-5

data_1004025
_publ_section_title
;
 Synthesis and structure of
 [Zn~8~(HPO~4~)~8~(H~2~PO~4~)~8~] &#x00B7; [(C~2~H~8~N)~8~] &#x00B7; 4H~2~O
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   4-5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              373
_journal_page_last               387
_journal_paper_doi               10.1016/S0992-4361(98)80433-5
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural
;
((C H3)2 N H2)8 (Zn8 (H P O4)8 (H2 P O4)8) (H2 O)4
;
_chemical_formula_sum            'C16 H96 N8 O68 P16 Zn8'
_chemical_name_systematic
;
Octakis(dimethylammonium)
octakis(hydrogenphosphato(V))octakis(dihydrogenphosphato(V))octazincate
tetrahydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.793(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.6450(7)
_cell_length_b                   10.8477(5)
_cell_length_c                   14.6311(4)
_cell_volume                     1983.3
_refine_ls_R_factor_all          0.062
_cod_depositor_comments
;
 Removing redundant attached hydrogen atoms and correcting the summary chemical
 formula.

 Antanas Vaitkus,
 2018-01-24
;
_cod_database_code               1004025
Rietveld refinement of two fluoro-hydroxy-zircons
Valéro, R.; Paillaud, J. L.; Durand, B.; Guth, J. L.; Chopin, T.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 735–743; doi:10.1016/S0992-4361(99)80013-7

data_1004026
_publ_section_title
;
 Rietveld refinement of two fluoro-hydroxy-zircons
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   10-11
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              735
_journal_page_last               743
_journal_paper_doi               10.1016/S0992-4361(99)80013-7
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Zr (Si O4)0.305 ((O H)0.98 F1.8)'
_chemical_formula_sum            'F1.8 H0.98 O2.2 Si0.305 Zr'
_chemical_name_systematic
;
Zirconium silicate hydroxide fluoride (1/0.31/0.98/1.8)
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.64025(3)
_cell_length_b                   6.64025(3)
_cell_length_c                   5.92625(6)
_cell_volume                     261.3
_database_code_amcsd             0012624
_refine_ls_R_factor_all          0.018
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_original_formula_sum        'H.98 F1.8 O2.2 Si.305 Zr'
_cod_database_code               1004026
Rietveld refinement of two fluoro-hydroxy-zircons
Valéro, R.; Paillaud, J. L.; Durand, B.; Guth, J. L.; Chopin, T.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 735–743; doi:10.1016/S0992-4361(99)80013-7

data_1004027
_publ_section_title
;
 Rietveld refinement of two fluoro-hydroxy-zircons
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   10-11
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              735
_journal_page_last               743
_journal_paper_doi               10.1016/S0992-4361(99)80013-7
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Zr (Si O4)0.206 ((O H)1.376 F1.8)'
_chemical_formula_sum            'F1.8 H1.376 O2.2 Si0.206 Zr'
_chemical_name_systematic
;
Zirconium silicate hydroxide fluoride (1/0.21/1.38/1.8)
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.64821(2)
_cell_length_b                   6.64821(2)
_cell_length_c                   5.90758(4)
_cell_volume                     261.1
_database_code_amcsd             0012625
_refine_ls_R_factor_all          0.033
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_original_formula_sum        'H1.376 F1.8 O2.2 Si.206 Zr'
_cod_database_code               1004027
A GBH/LiBH4 coordination system with favorable dehydrogenation
Guo, Yanhui; Gu, Qinfen; Guo, Zaiping; Mao, Jianfeng; Liu, Huakun; Dou, Shixue; Yu, Xuebin; Journal of Materials Chemistry 21 (2011) 7138–; doi:10.1039/c0jm04485g

data_7205933
_publ_section_title
;
 A GBH/LiBH4 coordination system with favorable dehydrogenation
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7138
_journal_paper_doi               10.1039/c0jm04485g
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C4 H56 B8 Li4 N12'
_chemical_formula_weight         386.819
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.51847(64)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.21110(16)
_cell_length_b                   6.750071(64)
_cell_length_c                   13.23655(12)
_cell_measurement_temperature    298
_cell_volume                     1458.15(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Mythen
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.30419
_diffrn_source                   synchrotron
_pd_meas_2theta_range_max        45.000
_pd_meas_2theta_range_min        5.000
_pd_proc_ls_prof_R_factor        0.031
_pd_proc_ls_prof_wR_factor       0.036
_refine_ls_goodness_of_fit_all   1.948
_refine_ls_R_factor_all          0.026
_cod_data_source_file            c0jm04485g.txt
_cod_data_source_block           LiCN3B2H14
_cod_original_cell_volume        1458.148(24)
_cod_original_sg_symbol_H-M      P1a1
_cod_database_code               7205933
Potassium pentachloroindate monohydrate, K~2~ (In Cl~5~, H~2~ O)
Wignacourt, J P; Mairesse, G; Barbier, P; Crystal Structure Communications 5 (1976) 293–296; doi:

data_1004034
_publ_section_title
;
Potassium pentachloroindate monohydrate, K~2~ (In Cl~5~, H~2~ O)
;
_journal_coden_ASTM              CSCMCS
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              293
_journal_page_last               296
_journal_volume                  5
_journal_year                    1976
_chemical_formula_structural     'K2 (In Cl5 (H2 O))'
_chemical_formula_sum            'Cl5 H2 In K2 O'
_chemical_name_systematic        'Potassium pentachloroaquaindate'
_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                   13.905
_cell_length_b                   9.952
_cell_length_c                   7.185
_cell_volume                     994.3
_refine_ls_R_factor_all          0.071
_cod_original_formula_sum        'H2 Cl5 In K2 O'
_cod_database_code               1004034
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
Configuration de l'ion ruthenate: structure cristalline du dihydroxotrioxoruthenate(VI) de baryum, Ba (Ru O~3~ (O H)~2~)
Nowogrocki, G.; Abraham, F.; Trehoux, J.; Thomas, D.; Acta Crystallographica B (24,1968-38,1982) 32 (1976) 2413–2419; doi:10.1107/S0567740876007875

data_1004035
_publ_section_title
;
 Configuration de l'ion ruthenate: structure cristalline du
 dihydroxotrioxoruthenate(VI) de baryum, Ba (Ru O~3~ (O H)~2~)
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2413
_journal_page_last               2419
_journal_paper_doi               10.1107/S0567740876007875
_journal_volume                  32
_journal_year                    1976
_chemical_formula_structural     'Ba (Ru O3 (O H)2 )'
_chemical_formula_sum            'Ba H2 O5 Ru'
_chemical_name_systematic        'Barium dihydroxotrioxoruthenate(VI)'
_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            18
_cell_length_a                   10.023
_cell_length_b                   10.023
_cell_length_c                   25.471
_cell_volume                     2216.0
_exptl_crystal_density_meas      4.25
_refine_ls_R_factor_all          0.023
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'H2 Ba O5 Ru'
_cod_database_code               1004035
_cod_depositor_comments
;
 Removing the dummy hydrogen atom 'H1' and marking atom 'O3' as
 having one attached hydrogen atom.

 Antanas Vaitkus,
 2017-01-27
;
Lithium tetrachloroaluminate, Li Al Cl~4~
Mairesse, G; Barbier, P; Vignacourt, J P; Crystal Structure Communications 6 (1977) 15–18; doi:

data_1004036
_publ_section_title              'Lithium tetrachloroaluminate, Li Al Cl~4~'
_journal_coden_ASTM              CSCMCS
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              15
_journal_page_last               18
_journal_volume                  6
_journal_year                    1977
_chemical_formula_structural     'LI AL CL4'
_chemical_formula_sum            'Al Cl4 Li'
_chemical_name_systematic        'LITHIUM TETRACHLOROALUMINATE'
_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                 93.32(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.007(3)
_cell_length_b                   6.504(4)
_cell_length_c                   12.995(10)
_cell_volume                     591.2
_refine_ls_R_factor_all          0.029
_cod_database_code               1004036
Etude structurale d'un pyrochlore non stoechiometrique et desordonne contenant Bi(III) et Bi(V)
Trehoux, J; Abraham, F; Thomas, D; Journal of Solid State Chemistry 21 (1977) 203–209; doi:10.1016/0022-4596(77)90197-9

data_1004037
_publ_section_title
;
Etude structurale d'un pyrochlore non stoechiometrique et desordonne
contenant Bi(III) et Bi(V)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              203
_journal_page_last               209
_journal_paper_doi               10.1016/0022-4596(77)90197-9
_journal_volume                  21
_journal_year                    1977
_chemical_formula_structural
;
(K1.14 BI0.37) (BI0.27 BI1.73) (O4.9 (O H)1.1) (O H)0.8
;
_chemical_formula_sum            'Bi2.37 H1.9 K1.14 O6.8'
_chemical_name_systematic        'Potassium bismuth oxide hydroxide *'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.965(1)
_cell_length_b                   10.965(1)
_cell_length_c                   10.965(1)
_cell_volume                     1318.3
_exptl_crystal_density_meas      6.58(4)
_refine_ls_R_factor_all          0.037
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_original_formula_sum        'H1.9 Bi2.37 K1.14 O6.8'
_cod_database_code               1004037
Potassium tetrachloroaluminate
Mairesse, G; Barbier, P; Wignacourt, J P; Acta Crystallographica B (24,1968-38,1982) 34 (1978) 1328–1330; doi:10.1107/S0567740878005464

data_1004038
_publ_section_title              'Potassium tetrachloroaluminate'
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1328
_journal_page_last               1330
_journal_paper_doi               10.1107/S0567740878005464
_journal_volume                  34
_journal_year                    1978
_chemical_formula_structural     'K AL CL4'
_chemical_formula_sum            'Al Cl4 K'
_chemical_name_systematic        'Potassium tetrachloroaluminate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2xa'
_symmetry_space_group_name_H-M   'P 21 1 1'
_cell_angle_alpha                93.10(3)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.481(9)
_cell_length_b                   7.183(5)
_cell_length_c                   9.273(5)
_cell_volume                     697.1
_refine_ls_R_factor_all          0.035
_cod_database_code               1004038
The crystal structure of potassium tetrachlorosulfatoborate, K (B (S O~3~ Cl)~4~)
Mairesse, G; Drache, M; Acta Crystallographica B (24,1968-38,1982) 34 (1978) 1771–1776; doi:10.1107/S0567740878006676

data_1004039
_publ_section_title
;
The crystal structure of potassium tetrachlorosulfatoborate,  K (B (S
O~3~ Cl)~4~)
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1771
_journal_page_last               1776
_journal_paper_doi               10.1107/S0567740878006676
_journal_volume                  34
_journal_year                    1978
_chemical_formula_structural     'K (B (S O3 CL)4)'
_chemical_formula_sum            'B Cl4 K O12 S4'
_chemical_name_systematic        'Potassium tetrakis(chlorosulfato)borate'
_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                99.21(3)
_cell_angle_beta                 135.48(3)
_cell_angle_gamma                97.15(3)
_cell_formula_units_Z            2
_cell_length_a                   10.513(9)
_cell_length_b                   10.838(7)
_cell_length_c                   10.965(11)
_cell_volume                     811.7
_exptl_crystal_density_meas      2.07
_refine_ls_R_factor_all          0.035
_cod_database_code               1004039
Structure cristalline de Bi~3~ Ru~3~ O~11~
Abraham, F; Thomas, D; Bulletin de la Societe Chimique de France (Vol=Year) 1975 (1975) 25–29; doi:

data_1004040
_publ_section_title              'Structure cristalline de Bi~3~ Ru~3~ O~11~'
_journal_coden_ASTM              BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first              25
_journal_page_last               29
_journal_volume                  1975
_journal_year                    1975
_chemical_formula_structural     'Bi3 Ru3 O11'
_chemical_formula_sum            'Bi3 O11 Ru3'
_chemical_name_systematic        'Bismuth ruthenium oxide (3/3/11)'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.302
_cell_length_b                   9.302
_cell_length_c                   9.302
_cell_volume                     804.9
_refine_ls_R_factor_all          0.069
_cod_original_sg_symbol_H-M      'P n -3 Z'
_cod_database_code               1004040
Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and refinement of the crystal structure of K~2~ N H (S O~3~)~2~ (II)
Barbier, P; Parent, Y; Mairesse, G; Acta Crystallographica B (24,1968-38,1982) 35 (1979) 1308–1312; doi:10.1107/S0567740879006324

data_1004041
_publ_section_title
;
Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and refinement of
the crystal structure of K~2~ N H (S O~3~)~2~ (II)
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1308
_journal_page_last               1312
_journal_paper_doi               10.1107/S0567740879006324
_journal_volume                  35
_journal_year                    1979
_chemical_formula_structural     'K3 N (S O3)2 H2 O'
_chemical_formula_sum            'H2 K3 N O7 S2'
_chemical_name_systematic        'Tripotassium imidobis(sulfonate) hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.36(3)
_cell_angle_beta                 90.98(3)
_cell_angle_gamma                97.86(3)
_cell_formula_units_Z            2
_cell_length_a                   8.126(4)
_cell_length_b                   7.978(3)
_cell_length_c                   6.762(4)
_cell_volume                     422.0
_refine_ls_R_factor_all          0.029
_cod_database_code               1004041
Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and fefinement of the crystal structure of K~2~ N H (S O~3~)~2~ (II)
Barbier, P; Parent, Y; Mairesse, G; Acta Crystallographica B (24,1968-38,1982) 35 (1979) 1308–1312; doi:10.1107/S0567740879006324

data_1004042
_publ_section_title
;
Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and fefinement of
the crystal structure of K~2~ N H (S O~3~)~2~ (II)
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1308
_journal_page_last               1312
_journal_paper_doi               10.1107/S0567740879006324
_journal_volume                  35
_journal_year                    1979
_chemical_formula_structural     'K2 N H (S O3)2'
_chemical_formula_sum            'H K2 N O6 S2'
_chemical_name_systematic        'Dipotassium imidobis(sulfonate)'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.24(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.456(5)
_cell_length_b                   7.483(4)
_cell_length_c                   7.185(4)
_cell_volume                     669.5
_refine_ls_R_factor_all          0.043
_cod_database_code               1004042
Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al Cl~4~
Mairesse, G; Barbier, P; Wignacourt, J P; Acta Crystallographica B (24,1968-38,1982) 35 (1979) 1573–1580; doi:10.1107/S0567740879007160

data_1004043
_publ_section_title
;
Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb,
Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al
Cl~4~
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1573
_journal_page_last               1580
_journal_paper_doi               10.1107/S0567740879007160
_journal_volume                  35
_journal_year                    1979
_chemical_formula_structural     'Na Al Cl4'
_chemical_formula_sum            'Al Cl4 Na'
_chemical_name_systematic        'Sodium tetrachloroaluminate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.886(3)
_cell_length_b                   6.617(2)
_cell_length_c                   10.322(3)
_cell_volume                     675.2
_refine_ls_R_factor_all          0.025
_cod_database_code               1004043
Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al Cl~4~
Mairesse, G; Barbier, P; Wignacourt, J P; Acta Crystallographica B (24,1968-38,1982) 35 (1979) 1573–1580; doi:10.1107/S0567740879007160

data_1004044
_publ_section_title
;
Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb,
Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al
Cl~4~
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1573
_journal_page_last               1580
_journal_paper_doi               10.1107/S0567740879007160
_journal_volume                  35
_journal_year                    1979
_chemical_formula_structural     'Cs Al Cl4'
_chemical_formula_sum            'Al Cl4 Cs'
_chemical_name_systematic        'Caesium tetrachloroaluminate'
_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                   11.641(8)
_cell_length_b                   7.116(5)
_cell_length_c                   9.373(7)
_cell_volume                     776.4
_refine_ls_R_factor_all          0.047
_cod_database_code               1004044