LMucko/crystallography-open-database huggingface dataset:
Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
Be̅rziņš, Agris; Skarbulis, Edgars; Actiņš, Andris; Crystal Growth & Design 15 (2015) 2337–; doi:10.1021/acs.cgd.5b00138

data_4513141
_publ_section_title
;
 Structural Characterization and Rationalization of Formation, Stability,
 and Transformations of Benperidol Solvates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2337
_journal_paper_doi               10.1021/acs.cgd.5b00138
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C22 H24 F N3 O2, 0.5(O)'
_chemical_formula_sum            'C22 H24 F N3 O2.5'
_chemical_formula_weight         389.44
_chemical_name_common            'benperidol hemihydrate'
_chemical_name_systematic
;
1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}
-1,3-dihydro-2H-benzimidazol-2-one hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2014-12-15
_audit_creation_method           expo
_cell_angle_alpha                90.000
_cell_angle_beta                 124.8680(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   36.7342(7)
_cell_length_b                   5.58581(10)
_cell_length_c                   23.6629(5)
_cell_measurement_temperature    293
_cell_volume                     3983.71(14)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.010225
_pd_meas_2theta_range_max        70.00135
_pd_meas_2theta_range_min        4.50000
_pd_meas_number_of_points        6407
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.01721
_pd_proc_ls_prof_wR_expected     0.00520
_pd_proc_ls_prof_wR_factor       0.02897
_refine_ls_goodness_of_fit_all   5.57
_refine_ls_R_factor_all          0.1203
_refine_ls_shift/su_max          0.01
_cod_data_source_file            cg5b00138_si_003.cif
_cod_data_source_block           Benperidol_HH
_cod_database_code               4513141
Coordination Site Disorder in Spinel-Type LiMnTiO4.
Murphy, Denissa T.; Schmid, Siegbert; Hester, James R.; Blanchard, Peter E. R.; Miiller, Wojciech; Inorganic chemistry 54 (2015) 4636–4643; doi:10.1021/ic502747p

data_4343129
_publ_section_title
;
 Coordination Site Disorder in Spinel-Type LiMnTiO4.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4643
_journal_paper_doi               10.1021/ic502747p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Li Mn O4 Ti'
_chemical_formula_weight         173.8
_chemical_name_common            Lithium_manganese_titanate_quenched_900C
_chemical_name_systematic        ' Lithium_manganese_titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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                   8.380858(15)
_cell_length_b                   8.380858(15)
_cell_length_c                   8.380858(15)
_cell_measurement_temperature    293
_cell_volume                     588.6612(18)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  powder_diffraction
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    3.9199
_exptl_crystal_F_000             656
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.950
_pd_meas_2theta_range_min        1.501
_pd_meas_number_of_points        3283
_pd_proc_2theta_range_max        163.95
_pd_proc_2theta_range_min        11.851
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0319
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0434
_refine_ls_goodness_of_fit_all   2.14
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0670
_refine_ls_wR_factor_gt          0.0670
_cod_data_source_file            ic502747p_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        588.6613(18)
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3Fdiffr'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Li1 Mn1 O4 Ti1'
_cod_database_code               4343129
Coordination Site Disorder in Spinel-Type LiMnTiO4.
Murphy, Denissa T.; Schmid, Siegbert; Hester, James R.; Blanchard, Peter E. R.; Miiller, Wojciech; Inorganic chemistry 54 (2015) 4636–4643; doi:10.1021/ic502747p

data_4343131
_publ_section_title
;
 Coordination Site Disorder in Spinel-Type LiMnTiO4.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4643
_journal_paper_doi               10.1021/ic502747p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Li Mn O4 Ti'
_chemical_formula_weight         173.8
_chemical_name_common            Lithium_manganese_titanate_quenched_950C
_chemical_name_systematic        ' Lithium_manganese_titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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                   8.38728(3)
_cell_length_b                   8.38728(3)
_cell_length_c                   8.38728(3)
_cell_measurement_temperature    293
_cell_volume                     590.016(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  powder_diffraction
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    3.9109
_exptl_crystal_F_000             656
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.950
_pd_meas_2theta_range_min        2.751
_pd_meas_number_of_points        3226
_pd_proc_2theta_range_max        163.95
_pd_proc_2theta_range_min        11.851
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0308
_pd_proc_ls_prof_wR_expected     0.0239
_pd_proc_ls_prof_wR_factor       0.0431
_refine_ls_goodness_of_fit_all   4.58
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0896
_refine_ls_wR_factor_gt          0.0896
_cod_data_source_file            ic502747p_si_001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Li1 Mn1 O4 Ti1'
_cod_database_code               4343131
Coordination Site Disorder in Spinel-Type LiMnTiO4.
Murphy, Denissa T.; Schmid, Siegbert; Hester, James R.; Blanchard, Peter E. R.; Miiller, Wojciech; Inorganic chemistry 54 (2015) 4636–4643; doi:10.1021/ic502747p

data_4343132
_publ_section_title
;
 Coordination Site Disorder in Spinel-Type LiMnTiO4.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4643
_journal_paper_doi               10.1021/ic502747p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Li Mn O4 Ti'
_chemical_formula_weight         173.8
_chemical_name_common            Lithium_manganese_titanate_slowcooled_950C
_chemical_name_systematic        ' Lithium_manganese_titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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                   8.3405(6)
_cell_length_b                   8.3405(6)
_cell_length_c                   8.3405(6)
_cell_measurement_temperature    293
_cell_volume                     580.20(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  powder_diffraction
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.112
_exptl_crystal_density_diffrn    3.977
_exptl_crystal_F_000             656
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.950
_pd_meas_2theta_range_min        2.751
_pd_meas_number_of_points        3226
_pd_proc_2theta_range_max        163.95
_pd_proc_2theta_range_min        11.851
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0496
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0648
_refine_ls_goodness_of_fit_all   2.72
_refine_ls_number_constraints    4
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0853
_refine_ls_wR_factor_gt          0.0853
_cod_data_source_file            ic502747p_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        580.21(7)
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Li1 Mn1 O4 Ti1'
_cod_database_code               4343132
Coordination Site Disorder in Spinel-Type LiMnTiO4.
Murphy, Denissa T.; Schmid, Siegbert; Hester, James R.; Blanchard, Peter E. R.; Miiller, Wojciech; Inorganic chemistry 54 (2015) 4636–4643; doi:10.1021/ic502747p

data_4343133
_publ_section_title
;
 Coordination Site Disorder in Spinel-Type LiMnTiO4.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4643
_journal_paper_doi               10.1021/ic502747p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Li Mn O4 Ti'
_chemical_formula_weight         173.8
_chemical_name_common            Lithium_manganese_titanate_slowcooled_950C
_chemical_name_systematic        ' Lithium_manganese_titanate'
_space_group_IT_number           212
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      212
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4077(6)
_cell_length_b                   8.4077(6)
_cell_length_c                   8.4077(6)
_cell_measurement_temperature    293
_cell_volume                     594.34(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  powder_diffraction
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    3.8825
_exptl_crystal_F_000             656
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.950
_pd_meas_2theta_range_min        2.751
_pd_meas_number_of_points        3226
_pd_proc_2theta_range_max        163.95
_pd_proc_2theta_range_min        11.851
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0499
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0650
_refine_ls_goodness_of_fit_all   2.72
_refine_ls_number_constraints    4
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_gt          0.1095
_cod_data_source_file            ic502747p_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        594.33(7)
_cod_original_sg_symbol_Hall     'P 4bdn;2ab;3'
_cod_original_formula_sum        'Li1 Mn1 O4 Ti1'
_cod_database_code               4343133
Coordination Site Disorder in Spinel-Type LiMnTiO4.
Murphy, Denissa T.; Schmid, Siegbert; Hester, James R.; Blanchard, Peter E. R.; Miiller, Wojciech; Inorganic chemistry 54 (2015) 4636–4643; doi:10.1021/ic502747p

data_4343136
_publ_section_title
;
 Coordination Site Disorder in Spinel-Type LiMnTiO4.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4643
_journal_paper_doi               10.1021/ic502747p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Li Mn O3.92 Ti'
_chemical_formula_weight         172.5
_chemical_name_common
Lithium_manganese_titanate_quenched_900C_O-Vacancy
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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                   8.380853(15)
_cell_length_b                   8.380853(15)
_cell_length_c                   8.380853(15)
_cell_measurement_temperature    293
_cell_volume                     588.6602(18)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  powder_diffraction
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    3.891
_exptl_crystal_F_000             651
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.950
_pd_meas_2theta_range_min        1.501
_pd_meas_number_of_points        3283
_pd_proc_2theta_range_max        163.95
_pd_proc_2theta_range_min        9.301
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0319
_pd_proc_ls_prof_wR_expected     0.0239
_pd_proc_ls_prof_wR_factor       0.0433
_refine_ls_goodness_of_fit_all   2.13
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0372
_refine_ls_shift/su_mean         0.0030
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0669
_refine_ls_wR_factor_gt          0.0669
_cod_data_source_file            ic502747p_si_001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Li1 Mn1 O3.92 Ti1'
_cod_database_code               4343136
Crystal Structure and Photoluminescence Evolution of La5(Si2+xB1‒x)(O13‒xNx):Ce3+Solid Solution Phosphors
Xia, Zhiguo; Molokeev, Maxim S.; Im, Won Bin; Unithrattil, Sanjith; Liu, Quanlin; The Journal of Physical Chemistry C 119 (2015) 9488–; doi:10.1021/acs.jpcc.5b01211

data_1520296
_publ_section_title
;
 Crystal Structure and Photoluminescence Evolution of
 La5(Si2+xB1--x)(O13--xNx):Ce3+Solid Solution Phosphors
;
_journal_issue                   17
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              9488
_journal_paper_doi               10.1021/acs.jpcc.5b01211
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'B0.60 La10 N1.40 O24.60 Si5.40'
_chemical_formula_sum            'B0.6 La10 N1.4 O24.6 Si5.4'
_chemical_formula_weight         1960.48
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.66584(33)
_cell_length_b                   9.66584(33)
_cell_length_c                   7.19000(29)
_cell_measurement_temperature    300
_cell_volume                     581.75(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_type
;
 neutron
;
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    5.595715
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        159.95
_pd_meas_2theta_range_min        10.5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.616
_pd_proc_ls_prof_wR_expected     1.915
_pd_proc_ls_prof_wR_factor       5.982
_pd_proc_number_of_points        2989
_refine_ls_goodness_of_fit_all   3.124
_refine_ls_R_I_factor            3.10
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            jp5b01211_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        581.753(46)
_cod_original_sg_symbol_Hall
;
-P 6c
;
_cod_original_sg_symbol_H-M      P63/m
_cod_original_formula_sum
;
B0.60 La10 N1.40 O24.60 Si5.40
;
_cod_database_code               1520296
Magnetic exchange interaction via HF2‒bridges? Structure and magnetism of pipzH2[MnF4(HF2)]
U. Bentrup; K. Harms; W. Massa; J. Pebler; Solid State Sciences 2 (2000) 373–377; doi:10.1016/S1293-2558(00)00138-2

data_1520483
_publ_section_title
;
 Magnetic exchange interaction via HF2--bridges? Structure and magnetism
 of pipzH2[MnF4(HF2)]
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              373
_journal_page_last               377
_journal_paper_doi               10.1016/S1293-2558(00)00138-2
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C4 H13 F6 Mn N2'
_chemical_formula_weight         258.10
_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                90.52(1)
_cell_angle_beta                 90.62(1)
_cell_angle_gamma                107.43(1)
_cell_formula_units_Z            1
_cell_length_a                   5.636(1)
_cell_length_b                   6.151(1)
_cell_length_c                   6.498(1)
_cell_volume                     214.89(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.618
_exptl_crystal_density_diffrn    2.026
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1275
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_gt          0.0568
_cod_data_source_file            SSS-2000-2-373-377.cif
_cod_data_source_block           1
_cod_original_cell_volume        107.43(1)
_cod_database_code               1520483
Hydrothermal synthesis and characterization of a new hydrated ammonium barium thioarsenate: (NH4)BaAsS4.2H2O
Michael B. Korzenski; George L. Schimek; Joseph W. Kolis; Solid State Sciences 2 (2000) 379–383; doi:

data_1520500
_publ_section_title
;
 Hydrothermal synthesis and characterization of a new hydrated ammonium
 barium thioarsenate: (NH4)BaAsS4.2H2O
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              379
_journal_page_last               383
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'As Ba H8 N O2 S4'
_chemical_formula_weight         394.6
_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                   11.890(3)
_cell_length_b                   6.929(3)
_cell_length_c                   12.095(4)
_cell_volume                     996.5(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.063
_exptl_crystal_density_diffrn    2.630
_exptl_crystal_F_000             736
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1347
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_gt          0.0307
_cod_data_source_file            SSS-2000-2-379-383.cif
_cod_data_source_block           1
_cod_depositor_comments
;
atomic coordinates are obviously wrong (do not provide 
interatomic distances in accordance with the values
given in the paper)
;
_cod_original_formula_sum        'H8 As Ba N O2 S4'
_cod_database_code               1520500