LMucko/crystallography-open-database huggingface dataset:
Fe4(PO4)3(OH)3. A ferric hydroxyphosphate with an ordered iron-deficient beta-Fe2(PO4)0 structure
Ijjaali, M.; Malaman, M.; Gleitzer, C.; Pichavant, M.; European Journal of Solid State and Inorganic Chemistry 26 (1989) 73–89; doi:

data_4030198
_publ_section_title
;
 Fe4(PO4)3(OH)3. A ferric hydroxyphosphate with an ordered iron-deficient
 beta-Fe2(PO4)0 structure
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              73
_journal_page_last               89
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'Fe4 H3 O15 P3'
_chemical_formula_weight         559.32
_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                 102.36(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.631(6)
_cell_length_b                   7.394(1)
_cell_length_c                   7.448(2)
_cell_volume                     1056.0(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56
_exptl_absorpt_coefficient_mu    2.42
_exptl_crystal_density_diffrn    3.71
_exptl_crystal_F_000             1019
_refine_ls_number_parameters     45
_refine_ls_number_reflns         461
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            EJSSIC-1989-26-73-89.cif
_cod_data_source_block           Fe4(PO4)3(OH)3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H3 Fe4 O15 P3'
_cod_database_code               4030198
Synthesis and crystal structure of a dimeric nickel (II)-terpyridine complex : [Ni2(C15H11N3)2(C2O4)(HOCH3)2][B(C6H5)4]2
Arriortua, M. I.; Cortes, R.; Rojo, T.; Via, J.; Solans, X; European Journal of Solid State and Inorganic Chemistry 26 (1989) 91–99; doi:

data_4030199
_publ_section_title
;
 Synthesis and crystal structure of a dimeric nickel (II)-terpyridine
 complex : [Ni2(C15H11N3)2(C2O4)(HOCH3)2][B(C6H5)4]2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              91
_journal_page_last               99
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'C82 H70 B2 N6 Ni2 O6'
_chemical_formula_weight         1374.48
_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                 95.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.340(7)
_cell_length_b                   11.044(1)
_cell_length_c                   27.145(2)
_cell_volume                     3385(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.613
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      1.34
_exptl_crystal_F_000             1436
_refine_ls_number_reflns         1367
_refine_ls_R_factor_gt           0.078
_refine_ls_wR_factor_gt          0.077
_cod_data_source_file            EJSSIC-1989-26-91-99.cif
_cod_data_source_block           nickel-complex
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4030199
Effects of Doping on Transport Properties in Cu-Bi-Se-Based Thermoelectric Materials.
Hwang, Jae-Yeol; Mun, Hyeon A.; Kim, Sang Il; Lee, Ki Moon; Kim, Jungeun; Lee, Kyu Hyoung; Kim, Sung Wng; Inorganic chemistry  (2014) 141119101957006–; doi:10.1021/ic5014945

data_4341690
_publ_section_title
;
 Effects of Doping on Transport Properties in Cu-Bi-Se-Based
 Thermoelectric Materials.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141119101957006
_journal_paper_doi               10.1021/ic5014945
_journal_year                    2014
_chemical_formula_sum            'Bi4.9 Cu1.3 Se8'
_chemical_formula_weight         1738.17
_chemical_name_common            'Cu-Bi-Se pavonite homologues'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 115.627(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   13.7569(6)
_cell_length_b                   4.16696(6)
_cell_length_c                   14.6832(6)
_cell_measurement_temperature    293(2)
_cell_volume                     758.91(5)
_computing_molecular_graphics    VESTA
_computing_structure_refinement  'FULLPROF suite'
_computing_structure_solution    'FULLPROF suite'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  BL02B2
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35497
_diffrn_source
'Synchrotron SPring-8 BL02B2 beamline (JAPAN)'
_exptl_crystal_density_diffrn    7.605
_pd_char_colour                  black
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        78.85057
_pd_meas_2theta_range_min        1.06057
_pd_meas_number_of_points        7780
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        78.8362
_pd_proc_2theta_range_min        1.0462
_pd_proc_ls_prof_R_factor        2.5573
_pd_proc_ls_prof_wR_expected     1.8200
_pd_proc_ls_prof_wR_factor       3.9808
_pd_proc_wavelength              0.354970
_pd_spec_mounting                cappliary
_refine_ls_goodness_of_fit_all   4.7840
_refine_ls_number_constraints    3
_refine_ls_number_parameters     56
_refine_ls_number_reflns         20143
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.4160
_refine_ls_shift/su_max          0
_cod_data_source_file            ic5014945_si_002.cif
_cod_data_source_block           Cu1.3Bi4.9Se8
_cod_original_cell_volume        758.91(6)
_cod_database_code               4341690
Effects of Doping on Transport Properties in Cu-Bi-Se-Based Thermoelectric Materials.
Hwang, Jae-Yeol; Mun, Hyeon A.; Kim, Sang Il; Lee, Ki Moon; Kim, Jungeun; Lee, Kyu Hyoung; Kim, Sung Wng; Inorganic chemistry  (2014) 141119101957006–; doi:10.1021/ic5014945

data_4341691
_publ_section_title
;
 Effects of Doping on Transport Properties in Cu-Bi-Se-Based
 Thermoelectric Materials.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141119101957006
_journal_paper_doi               10.1021/ic5014945
_journal_year                    2014
_chemical_formula_sum            'Bi4.7 Cu1.7 Se8'
_chemical_formula_weight         1721.76
_chemical_name_common            'Cu-Bi-Se pavonite homologues'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 115.7091(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   13.7561(6)
_cell_length_b                   4.16367(6)
_cell_length_c                   14.6828(6)
_cell_measurement_temperature    293(2)
_cell_volume                     757.72(5)
_computing_molecular_graphics    VESTA
_computing_structure_refinement  'FULLPROF suite'
_computing_structure_solution    'FULLPROF suite'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  BL02B2
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35497
_diffrn_source
'Synchrotron SPring-8 BL02B2 beamline (JAPAN)'
_exptl_crystal_density_diffrn    7.547
_pd_char_colour                  black
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        78.82606
_pd_meas_2theta_range_min        1.06606
_pd_meas_number_of_points        7777
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        78.8156
_pd_proc_2theta_range_min        1.0556
_pd_proc_ls_prof_R_factor        2.0364
_pd_proc_ls_prof_wR_expected     1.6325
_pd_proc_ls_prof_wR_factor       3.1618
_pd_proc_wavelength              0.354970
_pd_spec_mounting                cappliary
_refine_ls_goodness_of_fit_all   3.7511
_refine_ls_number_constraints    3
_refine_ls_number_parameters     56
_refine_ls_number_reflns         19889
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.8655
_refine_ls_shift/su_max          0
_cod_data_source_file            ic5014945_si_002.cif
_cod_data_source_block           Cu1.7Bi4.7Se8
_cod_database_code               4341691
Effects of Doping on Transport Properties in Cu-Bi-Se-Based Thermoelectric Materials.
Hwang, Jae-Yeol; Mun, Hyeon A.; Kim, Sang Il; Lee, Ki Moon; Kim, Jungeun; Lee, Kyu Hyoung; Kim, Sung Wng; Inorganic chemistry  (2014) 141119101957006–; doi:10.1021/ic5014945

data_4341692
_publ_section_title
;
 Effects of Doping on Transport Properties in Cu-Bi-Se-Based
 Thermoelectric Materials.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141119101957006
_journal_paper_doi               10.1021/ic5014945
_journal_year                    2014
_chemical_formula_sum            'Bi4.6 Cu1.9 Se8'
_chemical_formula_weight         1713.55
_chemical_name_common            'Cu-Bi-Se pavonite homologues'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 115.7468(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   13.7628(5)
_cell_length_b                   4.16451(6)
_cell_length_c                   14.6905(5)
_cell_measurement_temperature    293(2)
_cell_volume                     758.40(4)
_computing_molecular_graphics    VESTA
_computing_structure_refinement  'FULLPROF suite'
_computing_structure_solution    'FULLPROF suite'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  BL02B2
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35497
_diffrn_source
'Synchrotron SPring-8 BL02B2 beamline (JAPAN)'
_exptl_crystal_density_diffrn    7.512
_pd_char_colour                  black
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        78.84857
_pd_meas_2theta_range_min        1.06857
_pd_meas_number_of_points        7779
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        78.8240
_pd_proc_2theta_range_min        1.0440
_pd_proc_ls_prof_R_factor        2.3443
_pd_proc_ls_prof_wR_expected     1.7299
_pd_proc_ls_prof_wR_factor       3.7201
_pd_proc_wavelength              0.354970
_pd_spec_mounting                cappliary
_refine_ls_goodness_of_fit_all   4.6245
_refine_ls_number_constraints    3
_refine_ls_number_parameters     56
_refine_ls_number_reflns         19849
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.1992
_refine_ls_shift/su_max          0
_cod_data_source_file            ic5014945_si_002.cif
_cod_data_source_block           Cu1.9Bi4.6Se8
_cod_original_cell_volume        758.40(5)
_cod_database_code               4341692
Single crystal X-ray and powder neutron diffraction study of the A-La2O3 type Bi(1-x)PbxF(2xy)O(1.5-0.5x-xy) solid solution
Champarnaud-Mesjard, J.-C.; Mercurio, D.; Frit, B.; Follet-Houttemane, C.; Boivin, J.-C.; Roult, G.; European Journal of Solid State and Inorganic Chemistry 26 (1989) 137–153; doi:

data_4030231
_publ_section_title
;
 Single crystal X-ray and powder neutron diffraction study of the A-La2O3
 type Bi(1-x)PbxF(2xy)O(1.5-0.5x-xy) solid solution
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              137
_journal_page_last               153
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'Bi F O2 Pb'
_chemical_formula_weight         467.18
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.101(2)
_cell_length_b                   4.101(2)
_cell_length_c                   6.087(2)
_cell_volume                     88.66(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    93.1
_exptl_crystal_density_diffrn    8.64
_exptl_crystal_density_meas      8.60
_refine_ls_number_reflns         176
_refine_ls_R_factor_gt           0.039
_cod_data_source_file            EJSSIC-1989-26-137-153-1.cif
_cod_data_source_block           BiPbFO2-X-ray
_cod_original_cell_volume        20
_cod_database_code               4030231
Single crystal X-ray and powder neutron diffraction study of the A-La2O3 type Bi(1-x)PbxF(2xy)O(1.5-0.5x-xy) solid solution
Champarnaud-Mesjard, J.-C.; Mercurio, D.; Frit, B.; Follet-Houttemane, C.; Boivin, J.-C.; Roult, G.; European Journal of Solid State and Inorganic Chemistry 26 (1989) 137–153; doi:

data_4030232
_publ_section_title
;
 Single crystal X-ray and powder neutron diffraction study of the A-La2O3
 type Bi(1-x)PbxF(2xy)O(1.5-0.5x-xy) solid solution
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              137
_journal_page_last               153
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'Bi F O2 Pb'
_chemical_formula_weight         467.18
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.101(2)
_cell_length_b                   4.101(2)
_cell_length_c                   6.087(2)
_cell_volume                     88.66(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white
_exptl_crystal_density_diffrn    8.64
_exptl_crystal_density_meas      8.60
_pd_proc_ls_prof_R_factor        0.034
_cod_data_source_file            EJSSIC-1989-26-137-153-2.cif
_cod_data_source_block           BiPbFO2-neutron
_cod_original_cell_volume        20
_cod_database_code               4030232
Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route.
Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M.; Journal of the American Chemical Society  (2014) 141121132150009–; doi:10.1021/ja509907r

data_4123003
_publ_section_title
;
 Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141121132150009
_journal_paper_doi               10.1021/ja509907r
_journal_year                    2014
_chemical_formula_sum            'As2 Ba0.83 Fe2 K0.17'
_chemical_formula_weight         383.2
_chemical_name_common            'Barium Potassium Iron Arsenide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.94518(10)
_cell_length_b                   3.94518(10)
_cell_length_c                   13.13219(10)
_cell_measurement_temperature    295
_cell_volume                     204.395(7)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41383
_exptl_absorpt_coefficient_mu    6.993
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    6.2237
_exptl_crystal_F_000             336
_pd_instr_location
; ?

;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.989
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49496
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.989
_pd_proc_2theta_range_min        1.001
_pd_proc_ls_background_function  '22 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0866
_pd_proc_ls_prof_wR_expected     0.0716
_pd_proc_ls_prof_wR_factor       0.1183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.73
_refine_ls_number_parameters     43
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0158
_refine_ls_shift/su_mean         0.0060
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0371
_cod_data_source_file            ja509907r_si_002.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_Hall     '-I 4;-2'
_cod_database_code               4123003
Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route.
Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M.; Journal of the American Chemical Society  (2014) 141121132150009–; doi:10.1021/ja509907r

data_4123004
_publ_section_title
;
 Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141121132150009
_journal_paper_doi               10.1021/ja509907r
_journal_year                    2014
_chemical_formula_sum            'As2 Ba0.32 Fe2 K0.68'
_chemical_formula_weight         332.1
_chemical_name_common            'Barium Potassium Iron Arsenide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.88324(10)
_cell_length_b                   3.88324(10)
_cell_length_c                   13.53814(10)
_cell_measurement_temperature    293
_cell_volume                     204.149(8)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41383
_exptl_absorpt_coefficient_mu    5.957
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    5.4004
_exptl_crystal_F_000             297
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.989
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49496
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.989
_pd_proc_2theta_range_min        0.5
_pd_proc_ls_background_function  '14 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1205
_pd_proc_ls_prof_wR_expected     0.0914
_pd_proc_ls_prof_wR_factor       0.1659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.29
_refine_ls_number_parameters     27
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.0715
_refine_ls_shift/su_mean         0.0063
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0520
_cod_data_source_file            ja509907r_si_009.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        204.150(8)
_cod_database_code               4123004
Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route.
Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M.; Journal of the American Chemical Society  (2014) 141121132150009–; doi:10.1021/ja509907r

data_4123005
_publ_section_title
;
 Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141121132150009
_journal_paper_doi               10.1021/ja509907r
_journal_year                    2014
_chemical_formula_sum            'As2 Ba Fe2'
_chemical_formula_weight         398.9
_chemical_name_common            'Barium Iron Arsenide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           'Jana2000 Version : 09/02/2006'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.961(6)
_cell_length_b                   3.961(6)
_cell_length_c                   13.02(2)
_cell_measurement_temperature    293
_cell_volume                     204.3(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41383
_exptl_absorpt_coefficient_mu    7.316
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    6.481
_exptl_crystal_F_000             348
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.989
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49496
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.989
_pd_proc_2theta_range_min        0.5
_pd_proc_ls_background_function  '15 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0925
_pd_proc_ls_prof_wR_expected     0.0865
_pd_proc_ls_prof_wR_factor       0.1249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.09
_refine_ls_number_parameters     29
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.20
_refine_ls_shift/su_mean         0.0164
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0248
_cod_data_source_file            ja509907r_si_007.cif
_cod_data_source_block           global
_cod_original_formula_sum        'As2 Ba1 Fe2'
_cod_database_code               4123005