#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:59:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179357 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/54/4325420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4325420
loop_
_publ_author_name
'Ji-Wei Liu'
'Peng Wang'
'Ling Chen'
_publ_section_title
;
 Contribution of Disulfide S22-Anions to the Crystal and Electronic
 Structures in Ternary Sulfides, Ba12In4S19, Ba4M2S8 (M = Ga, In)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5706
_journal_page_last               5713
_journal_paper_doi               10.1021/ic2004936
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba1.14 In0.38 S1.81'
_chemical_formula_weight         258.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            63
_cell_length_a                   9.6182(5)
_cell_length_b                   9.6182(5)
_cell_length_c                   75.393(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6040.2(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            10593
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    14.744
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    4.481
_exptl_crystal_F_000             7032
_exptl_crystal_size_max          0.0900
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         3.517
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+52.8282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                2251
_reflns_number_total             3102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004936_si_002_1.cif
_cod_data_source_block           Ba12In4S19
_cod_original_cell_volume        6040.1(7)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4325420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.07532(8) 0.35177(8) 0.187640(8) 0.01387(16) Uani 1 1 d .
Ba2 Ba 0.04967(8) 0.32677(8) 0.104397(9) 0.01451(17) Uani 1 1 d .
Ba3 Ba 0.07933(8) 0.34959(8) 0.270798(9) 0.01488(17) Uani 1 1 d .
Ba4 Ba 0.07266(8) 0.33335(8) 0.020601(9) 0.01618(17) Uani 1 1 d .
In1 In 0.0000 0.0000 0.303375(19) 0.0138(3) Uani 1 3 d S
In4 In 0.0000 0.0000 0.15337(2) 0.0167(3) Uani 1 3 d S
In5 In 0.0000 0.0000 0.071104(19) 0.0130(3) Uani 1 3 d S
In3 In 0.0000 0.0000 0.22183(3) 0.0154(5) Uani 0.797(3) 3 d SP
In2 In 0.0000 0.0000 0.23592(11) 0.0134(18) Uani 0.203(3) 3 d SP
S7 S 0.0072(3) 0.2505(3) 0.14624(4) 0.0142(6) Uani 1 1 d .
S5 S 0.0105(3) 0.2517(3) 0.22894(4) 0.0140(6) Uani 1 1 d .
S8 S 0.0000 0.0000 0.10360(7) 0.0145(10) Uani 1 3 d S
S9 S 0.0135(3) 0.2512(3) 0.06215(4) 0.0144(6) Uani 1 1 d .
S1 S 0.0000 0.0000 0.42345(7) 0.0150(10) Uani 1 3 d S
S2 S 0.0000 0.0000 0.45197(7) 0.0147(10) Uani 1 3 d S
S6 S 0.0000 0.0000 0.18750(7) 0.0125(10) Uani 1 3 d S
S11 S 0.0000 0.0000 0.5000 0.0126(14) Uani 1 6 d S
S12 S 0.0000 0.0000 0.37346(7) 0.0162(10) Uani 1 3 d S
S4 S 0.0000 0.0000 0.27094(6) 0.0144(10) Uani 1 3 d S
S3 S 0.2461(3) 0.0005(4) 0.31271(4) 0.0171(6) Uani 1 1 d .
S10 S 0.0000 0.0000 0.0000 0.0194(16) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S6 Ba1 S7 144.00(6) . 14_455
S6 Ba1 S11 132.80(7) . 7_554
S7 Ba1 S11 76.18(5) 14_455 7_554
S6 Ba1 S5 76.81(10) . .
S7 Ba1 S5 97.32(7) 14_455 .
S11 Ba1 S5 134.37(6) 7_554 .
S6 Ba1 S7 76.44(10) . .
S7 Ba1 S7 95.61(6) 14_455 .
S11 Ba1 S7 75.75(5) 7_554 .
S5 Ba1 S7 149.40(8) . .
S6 Ba1 S7 70.15(5) . 15
S7 Ba1 S7 145.81(8) 14_455 15
S11 Ba1 S7 73.47(5) 7_554 15
S5 Ba1 S7 92.78(7) . 15
S7 Ba1 S7 91.90(6) . 15
S6 Ba1 S2 129.35(8) . 16
S7 Ba1 S2 77.98(5) 14_455 16
S11 Ba1 S2 65.61(7) 7_554 16
S5 Ba1 S2 68.85(9) . 16
S7 Ba1 S2 141.29(9) . 16
S7 Ba1 S2 75.44(5) 15 16
S6 Ba1 S7 68.66(5) . 13_455
S7 Ba1 S7 75.35(10) 14_455 13_455
S11 Ba1 S7 138.32(5) 7_554 13_455
S5 Ba1 S7 79.21(7) . 13_455
S7 Ba1 S7 77.44(8) . 13_455
S7 Ba1 S7 138.79(8) 15 13_455
S2 Ba1 S7 134.86(7) 16 13_455
S6 Ba1 In4 105.77(2) . 13_455
S7 Ba1 In4 38.67(5) 14_455 13_455
S11 Ba1 In4 104.87(2) 7_554 13_455
S5 Ba1 In4 95.16(6) . 13_455
S7 Ba1 In4 78.17(6) . 13_455
S7 Ba1 In4 169.98(6) 15 13_455
S2 Ba1 In4 113.19(2) 16 13_455
S7 Ba1 In4 38.00(5) 13_455 13_455
S6 Ba1 In3 40.06(10) . .
S7 Ba1 In3 128.99(6) 14_455 .
S11 Ba1 In3 146.96(2) 7_554 .
S5 Ba1 In3 37.22(5) . .
S7 Ba1 In3 116.14(6) . .
S7 Ba1 In3 75.35(5) 15 .
S2 Ba1 In3 96.16(6) 16 .
S7 Ba1 In3 74.23(5) 13_455 .
In4 Ba1 In3 107.72(2) 13_455 .
S6 Ba1 In4 39.75(9) . .
S7 Ba1 In4 127.74(6) 14_455 .
S11 Ba1 In4 101.89(2) 7_554 .
S5 Ba1 In4 116.24(6) . .
S7 Ba1 In4 37.23(5) . .
S7 Ba1 In4 74.45(5) 15 .
S2 Ba1 In4 149.66(3) 16 .
S7 Ba1 In4 73.35(5) 13_455 .
In4 Ba1 In4 96.502(18) 13_455 .
In3 Ba1 In4 79.81(3) . .
S6 Ba1 Ba1 84.23(7) . 15
S7 Ba1 Ba1 117.04(5) 14_455 15
S11 Ba1 Ba1 48.918(8) 7_554 15
S5 Ba1 Ba1 141.33(5) . 15
S7 Ba1 Ba1 48.77(5) . 15
S7 Ba1 Ba1 48.82(5) 15 15
S2 Ba1 Ba1 100.03(6) 16 15
S7 Ba1 Ba1 124.45(5) 13_455 15
In4 Ba1 Ba1 122.55(3) 13_455 15
In3 Ba1 Ba1 113.89(2) . 15
In4 Ba1 Ba1 56.208(19) . 15
S8 Ba2 S5 151.93(6) . 14_455
S8 Ba2 S7 80.89(11) . .
S5 Ba2 S7 96.73(7) 14_455 .
S8 Ba2 S2 134.11(6) . 7_554
S5 Ba2 S2 72.18(5) 14_455 7_554
S7 Ba2 S2 81.45(10) . 7_554
S8 Ba2 S1 133.01(6) . 7_554
S5 Ba2 S1 72.19(5) 14_455 7_554
S7 Ba2 S1 120.38(10) . 7_554
S2 Ba2 S1 39.01(12) 7_554 7_554
S8 Ba2 S9 78.38(11) . .
S5 Ba2 S9 97.37(7) 14_455 .
S7 Ba2 S9 157.43(7) . .
S2 Ba2 S9 119.73(10) 7_554 .
S1 Ba2 S9 80.83(10) 7_554 .
S8 Ba2 S5 73.81(5) . 13_455
S5 Ba2 S5 78.14(10) 14_455 13_455
S7 Ba2 S5 82.42(7) . 13_455
S2 Ba2 S5 144.09(7) 7_554 13_455
S1 Ba2 S5 144.05(7) 7_554 13_455
S9 Ba2 S5 83.34(7) . 13_455
S8 Ba2 S5 70.42(5) . 15
S5 Ba2 S5 137.63(8) 14_455 15
S7 Ba2 S5 91.20(7) . 15
S2 Ba2 S5 67.98(5) 7_554 15
S1 Ba2 S5 67.99(5) 7_554 15
S9 Ba2 S5 90.18(7) . 15
S5 Ba2 S5 144.23(7) 13_455 15
S8 Ba2 In2 112.32(3) . 13_455
S5 Ba2 In2 39.91(6) 14_455 13_455
S7 Ba2 In2 97.32(13) . 13_455
S2 Ba2 In2 111.73(4) 7_554 13_455
S1 Ba2 In2 106.05(6) 7_554 13_455
S9 Ba2 In2 82.52(13) . 13_455
S5 Ba2 In2 39.62(5) 13_455 13_455
S5 Ba2 In2 171.35(13) 15 13_455
S8 Ba2 In3 112.67(2) . 13_455
S5 Ba2 In3 39.93(5) 14_455 13_455
S7 Ba2 In3 81.37(6) . 13_455
S2 Ba2 In3 106.01(3) 7_554 13_455
S1 Ba2 In3 111.78(2) 7_554 13_455
S9 Ba2 In3 98.49(6) . 13_455
S5 Ba2 In3 39.65(5) 13_455 13_455
S5 Ba2 In3 171.21(6) 15 13_455
In2 Ba2 In3 16.27(12) 13_455 13_455
S8 Ba2 In5 39.39(10) . .
S5 Ba2 In5 132.11(6) 14_455 .
S7 Ba2 In5 120.12(6) . .
S2 Ba2 In5 137.77(6) 7_554 .
S1 Ba2 In5 107.83(7) 7_554 .
S9 Ba2 In5 39.13(5) . .
S5 Ba2 In5 77.77(5) 13_455 .
S5 Ba2 In5 75.24(5) 15 .
In2 Ba2 In5 101.51(9) 13_455 .
In3 Ba2 In5 112.55(3) 13_455 .
S8 Ba2 Ba3 129.35(10) . 14_455
S5 Ba2 Ba3 49.62(5) 14_455 14_455
S7 Ba2 Ba3 146.22(5) . 14_455
S2 Ba2 Ba3 84.40(7) 7_554 14_455
S1 Ba2 Ba3 53.55(6) 7_554 14_455
S9 Ba2 Ba3 51.50(5) . 14_455
S5 Ba2 Ba3 91.64(5) 13_455 14_455
S5 Ba2 Ba3 111.54(5) 15 14_455
In2 Ba2 Ba3 60.15(10) 13_455 14_455
In3 Ba2 Ba3 73.32(3) 13_455 14_455
In5 Ba2 Ba3 90.57(2) . 14_455
S4 Ba3 S9 142.67(6) . 14_455
S4 Ba3 S5 77.45(10) . .
S9 Ba3 S5 96.02(7) 14_455 .
S4 Ba3 S12 133.22(8) . 16
S9 Ba3 S12 76.07(5) 14_455 16
S5 Ba3 S12 135.90(9) . 16
S4 Ba3 S3 76.70(10) . 2
S9 Ba3 S3 94.38(7) 14_455 2
S5 Ba3 S3 149.15(8) . 2
S12 Ba3 S3 74.86(9) 16 2
S4 Ba3 S9 72.10(5) . 15
S9 Ba3 S9 145.20(8) 14_455 15
S5 Ba3 S9 93.74(7) . 15
S12 Ba3 S9 73.74(5) 16 15
S3 Ba3 S9 94.08(7) 2 15
S4 Ba3 S1 130.21(8) . 16
S9 Ba3 S1 77.54(6) 14_455 16
S5 Ba3 S1 68.15(8) . 16
S12 Ba3 S1 67.77(10) 16 16
S3 Ba3 S1 142.63(9) 2 16
S9 Ba3 S1 75.34(5) 15 16
S4 Ba3 S9 69.11(5) . 13_455
S9 Ba3 S9 73.56(10) 14_455 13_455
S5 Ba3 S9 78.87(7) . 13_455
S12 Ba3 S9 135.90(7) 16 13_455
S3 Ba3 S9 76.39(7) 2 13_455
S9 Ba3 S9 141.21(7) 15 13_455
S1 Ba3 S9 133.01(7) 16 13_455
S4 Ba3 In1 38.62(9) . .
S9 Ba3 In1 127.87(6) 14_455 .
S5 Ba3 In1 115.72(5) . .
S12 Ba3 In1 102.17(7) 16 .
S3 Ba3 In1 38.81(5) 2 .
S9 Ba3 In1 75.82(5) 15 .
S1 Ba3 In1 151.11(3) 16 .
S9 Ba3 In1 73.56(5) 13_455 .
S4 Ba3 In5 105.33(2) . 13_455
S9 Ba3 In5 38.32(5) 14_455 13_455
S5 Ba3 In5 77.03(5) . 13_455
S12 Ba3 In5 112.92(2) 16 13_455
S3 Ba3 In5 93.90(6) 2 13_455
S9 Ba3 In5 170.77(6) 15 13_455
S1 Ba3 In5 100.85(3) 16 13_455
S9 Ba3 In5 37.56(5) 13_455 13_455
In1 Ba3 In5 107.94(2) . 13_455
S4 Ba3 In2 40.93(13) . .
S9 Ba3 In2 127.48(8) 14_455 .
S5 Ba3 In2 37.07(10) . .
S12 Ba3 In2 149.05(4) 16 .
S3 Ba3 In2 117.09(10) 2 .
S9 Ba3 In2 76.87(5) 15 .
S1 Ba3 In2 95.64(10) 16 .
S9 Ba3 In2 74.65(5) 13_455 .
In1 Ba3 In2 79.55(9) . .
In5 Ba3 In2 95.34(3) 13_455 .
S4 Ba3 Ba4 126.46(9) . 14_455
S9 Ba3 Ba4 48.81(5) 14_455 14_455
S5 Ba3 Ba4 144.65(5) . 14_455
S12 Ba3 Ba4 49.70(5) 16 14_455
S3 Ba3 Ba4 51.04(5) 2 14_455
S9 Ba3 Ba4 117.06(5) 15 14_455
S1 Ba3 Ba4 101.65(6) 16 14_455
S9 Ba3 Ba4 86.19(5) 13_455 14_455
In1 Ba3 Ba4 89.80(2) . 14_455
In5 Ba3 Ba4 71.76(2) 13_455 14_455
In2 Ba3 Ba4 160.03(5) . 14_455
S3 Ba4 S9 171.93(8) 9_554 .
S3 Ba4 S12 105.53(9) 9_554 7_554
S9 Ba4 S12 75.92(9) . 7_554
S3 Ba4 S10 76.01(5) 9_554 .
S9 Ba4 S10 107.10(5) . .
S12 Ba4 S10 148.05(3) 7_554 .
S3 Ba4 S3 94.95(7) 9_554 13
S9 Ba4 S3 93.07(7) . 13
S12 Ba4 S3 74.00(6) 7_554 13
S10 Ba4 S3 74.08(5) . 13
S3 Ba4 S3 93.92(6) 9_554 14_455
S9 Ba4 S3 80.10(7) . 14_455
S12 Ba4 S3 136.99(7) 7_554 14_455
S10 Ba4 S3 73.38(5) . 14_455
S3 Ba4 S3 142.97(8) 13 14_455
S3 Ba4 S3 78.21(8) 9_554 15_455
S9 Ba4 S3 94.83(7) . 15_455
S12 Ba4 S3 73.18(5) 7_554 15_455
S10 Ba4 S3 136.32(5) . 15_455
S3 Ba4 S3 143.14(8) 13 15_455
S3 Ba4 S3 73.89(9) 14_455 15_455
S3 Ba4 In1 95.06(6) 9_554 13_455
S9 Ba4 In1 76.88(6) . 13_455
S12 Ba4 In1 101.08(3) 7_554 13_455
S10 Ba4 In1 110.64(2) . 13_455
S3 Ba4 In1 169.73(6) 13 13_455
S3 Ba4 In1 38.14(5) 14_455 13_455
S3 Ba4 In1 38.13(5) 15_455 13_455
S3 Ba4 Ba3 138.15(6) 9_554 15
S9 Ba4 Ba3 48.65(5) . 15
S12 Ba4 Ba3 49.64(5) 7_554 15
S10 Ba4 Ba3 107.79(2) . 15
S3 Ba4 Ba3 49.76(5) 13 15
S3 Ba4 Ba3 127.56(5) 14_455 15
S3 Ba4 Ba3 114.96(5) 15_455 15
In1 Ba4 Ba3 120.18(3) 13_455 15
S3 Ba4 Ba4 50.91(5) 9_554 12
S9 Ba4 Ba4 125.27(5) . 12
S12 Ba4 Ba4 152.51(7) 7_554 12
S10 Ba4 Ba4 49.871(8) . 12
S3 Ba4 Ba4 117.24(5) 13 12
S3 Ba4 Ba4 47.79(5) 14_455 12
S3 Ba4 Ba4 86.58(5) 15_455 12
In1 Ba4 Ba4 71.27(2) 13_455 12
Ba3 Ba4 Ba4 156.899(18) 15 12
S3 Ba4 Ba4 51.88(6) 9_554 11
S9 Ba4 Ba4 135.80(5) . 11
S12 Ba4 Ba4 105.26(6) 7_554 11
S10 Ba4 Ba4 49.871(8) . 11
S3 Ba4 Ba4 47.94(5) 13 11
S3 Ba4 Ba4 116.77(5) 14_455 11
S3 Ba4 Ba4 128.41(6) 15_455 11
In1 Ba4 Ba4 142.09(3) 13_455 11
Ba3 Ba4 Ba4 97.695(18) 15 11
Ba4 Ba4 Ba4 72.76(2) 12 11
S3 Ba4 Ba3 123.95(6) 9_554 14_455
S9 Ba4 Ba3 50.98(5) . 14_455
S12 Ba4 Ba3 48.89(5) 7_554 14_455
S10 Ba4 Ba3 154.51(2) . 14_455
S3 Ba4 Ba3 115.41(6) 13 14_455
S3 Ba4 Ba3 88.40(5) 14_455 14_455
S3 Ba4 Ba3 48.86(5) 15_455 14_455
In1 Ba4 Ba3 56.44(2) 13_455 14_455
Ba3 Ba4 Ba3 69.21(2) 15 14_455
Ba4 Ba4 Ba3 127.35(2) 12 14_455
Ba4 Ba4 Ba3 153.883(19) 11 14_455
S4 In1 S3 106.58(8) . 3
S4 In1 S3 106.58(8) . 2
S3 In1 S3 112.20(7) 3 2
S4 In1 S3 106.58(8) . .
S3 In1 S3 112.20(7) 3 .
S3 In1 S3 112.20(7) 2 .
S4 In1 Ba3 51.187(19) . 2
S3 In1 Ba3 56.64(7) 3 2
S3 In1 Ba3 113.72(7) 2 2
S3 In1 Ba3 133.18(8) . 2
S4 In1 Ba3 51.187(19) . .
S3 In1 Ba3 133.18(8) 3 .
S3 In1 Ba3 56.64(7) 2 .
S3 In1 Ba3 113.72(7) . .
Ba3 In1 Ba3 84.88(3) 2 .
S4 In1 Ba3 51.187(19) . 3
S3 In1 Ba3 113.72(7) 3 3
S3 In1 Ba3 133.18(8) 2 3
S3 In1 Ba3 56.64(7) . 3
Ba3 In1 Ba3 84.88(3) 2 3
Ba3 In1 Ba3 84.88(3) . 3
S4 In1 Ba4 100.24(2) . 14_445
S3 In1 Ba4 58.42(7) 3 14_445
S3 In1 Ba4 153.17(9) 2 14_445
S3 In1 Ba4 58.61(7) . 14_445
Ba3 In1 Ba4 83.160(17) 2 14_445
Ba3 In1 Ba4 149.32(4) . 14_445
Ba3 In1 Ba4 66.011(16) 3 14_445
S4 In1 Ba4 100.24(2) . 15
S3 In1 Ba4 153.17(9) 3 15
S3 In1 Ba4 58.60(7) 2 15
S3 In1 Ba4 58.42(7) . 15
Ba3 In1 Ba4 149.32(4) 2 15
Ba3 In1 Ba4 66.010(16) . 15
Ba3 In1 Ba4 83.160(17) 3 15
Ba4 In1 Ba4 116.909(14) 14_445 15
S4 In1 Ba4 100.24(2) . 13_455
S3 In1 Ba4 58.61(7) 3 13_455
S3 In1 Ba4 58.42(7) 2 13_455
S3 In1 Ba4 153.17(9) . 13_455
Ba3 In1 Ba4 66.011(16) 2 13_455
Ba3 In1 Ba4 83.159(17) . 13_455
Ba3 In1 Ba4 149.32(4) 3 13_455
Ba4 In1 Ba4 116.908(14) 14_445 13_455
Ba4 In1 Ba4 116.907(14) 15 13_455
S7 In4 S7 115.28(5) 2 3
S7 In4 S7 115.28(5) 2 .
S7 In4 S7 115.28(5) 3 .
S7 In4 S6 102.74(7) 2 .
S7 In4 S6 102.74(7) 3 .
S7 In4 S6 102.74(7) . .
S7 In4 Ba1 62.63(7) 2 14_445
S7 In4 Ba1 55.36(7) 3 14_445
S7 In4 Ba1 158.38(9) . 14_445
S6 In4 Ba1 98.55(2) . 14_445
S7 In4 Ba1 158.38(9) 2 15
S7 In4 Ba1 62.63(7) 3 15
S7 In4 Ba1 55.36(7) . 15
S6 In4 Ba1 98.55(2) . 15
Ba1 In4 Ba1 117.829(12) 14_445 15
S7 In4 Ba1 55.36(7) 2 13_455
S7 In4 Ba1 158.38(9) 3 13_455
S7 In4 Ba1 62.63(7) . 13_455
S6 In4 Ba1 98.55(2) . 13_455
Ba1 In4 Ba1 117.828(12) 14_445 13_455
Ba1 In4 Ba1 117.827(12) 15 13_455
S7 In4 Ba1 113.20(7) 2 3
S7 In4 Ba1 53.55(7) 3 3
S7 In4 Ba1 128.69(7) . 3
S6 In4 Ba1 50.056(19) . 3
Ba1 In4 Ba1 64.45(2) 14_445 3
Ba1 In4 Ba1 83.499(18) 15 3
Ba1 In4 Ba1 146.21(4) 13_455 3
S7 In4 Ba1 128.69(7) 2 .
S7 In4 Ba1 113.20(7) 3 .
S7 In4 Ba1 53.55(7) . .
S6 In4 Ba1 50.056(19) . .
Ba1 In4 Ba1 146.21(4) 14_445 .
Ba1 In4 Ba1 64.45(2) 15 .
Ba1 In4 Ba1 83.498(18) 13_455 .
Ba1 In4 Ba1 83.21(3) 3 .
S7 In4 Ba1 53.55(7) 2 2
S7 In4 Ba1 128.69(7) 3 2
S7 In4 Ba1 113.20(7) . 2
S6 In4 Ba1 50.056(19) . 2
Ba1 In4 Ba1 83.498(18) 14_445 2
Ba1 In4 Ba1 146.21(4) 15 2
Ba1 In4 Ba1 64.45(2) 13_455 2
Ba1 In4 Ba1 83.21(3) 3 2
Ba1 In4 Ba1 83.21(3) . 2
S9 In5 S9 112.70(6) 2 .
S9 In5 S9 112.70(6) 2 3
S9 In5 S9 112.70(6) . 3
S9 In5 S8 106.01(7) 2 .
S9 In5 S8 106.01(7) . .
S9 In5 S8 106.01(7) 3 .
S9 In5 Ba2 127.02(7) 2 .
S9 In5 Ba2 56.78(7) . .
S9 In5 Ba2 118.92(7) 3 .
S8 In5 Ba2 49.447(19) . .
S9 In5 Ba2 118.92(7) 2 3
S9 In5 Ba2 127.02(7) . 3
S9 In5 Ba2 56.78(7) 3 3
S8 In5 Ba2 49.447(19) . 3
Ba2 In5 Ba2 82.30(3) . 3
S9 In5 Ba2 56.78(7) 2 2
S9 In5 Ba2 118.92(7) . 2
S9 In5 Ba2 127.02(7) 3 2
S8 In5 Ba2 49.447(19) . 2
Ba2 In5 Ba2 82.30(3) . 2
Ba2 In5 Ba2 82.30(3) 3 2
S9 In5 Ba3 63.26(7) 2 14_445
S9 In5 Ba3 154.15(8) . 14_445
S9 In5 Ba3 54.18(7) 3 14_445
S8 In5 Ba3 99.42(2) . 14_445
Ba2 In5 Ba3 147.60(4) . 14_445
Ba2 In5 Ba3 67.887(16) 3 14_445
Ba2 In5 Ba3 81.446(17) 2 14_445
S9 In5 Ba3 154.15(8) 2 15
S9 In5 Ba3 54.18(7) . 15
S9 In5 Ba3 63.26(7) 3 15
S8 In5 Ba3 99.42(2) . 15
Ba2 In5 Ba3 67.887(16) . 15
Ba2 In5 Ba3 81.447(17) 3 15
Ba2 In5 Ba3 147.60(4) 2 15
Ba3 In5 Ba3 117.377(12) 14_445 15
S9 In5 Ba3 54.18(7) 2 13_455
S9 In5 Ba3 63.26(7) . 13_455
S9 In5 Ba3 154.15(8) 3 13_455
S8 In5 Ba3 99.42(2) . 13_455
Ba2 In5 Ba3 81.446(17) . 13_455
Ba2 In5 Ba3 147.60(4) 3 13_455
Ba2 In5 Ba3 67.887(16) 2 13_455
Ba3 In5 Ba3 117.376(12) 14_445 13_455
Ba3 In5 Ba3 117.375(12) 15 13_455
In2 In3 S5 77.26(8) . 2
In2 In3 S5 77.26(8) . .
S5 In3 S5 115.28(6) 2 .
In2 In3 S5 77.26(8) . 3
S5 In3 S5 115.28(6) 2 3
S5 In3 S5 115.28(6) . 3
In2 In3 S6 180.000(1) . .
S5 In3 S6 102.74(8) 2 .
S5 In3 S6 102.74(8) . .
S5 In3 S6 102.74(8) 3 .
In2 In3 Ba2 81.79(3) . 14_445
S5 In3 Ba2 60.30(7) 2 14_445
S5 In3 Ba2 159.00(10) . 14_445
S5 In3 Ba2 57.81(7) 3 14_445
S6 In3 Ba2 98.21(3) . 14_445
In2 In3 Ba2 81.79(3) . 15
S5 In3 Ba2 159.00(10) 2 15
S5 In3 Ba2 57.81(7) . 15
S5 In3 Ba2 60.30(7) 3 15
S6 In3 Ba2 98.21(3) . 15
Ba2 In3 Ba2 117.996(16) 14_445 15
In2 In3 Ba2 81.79(3) . 13_455
S5 In3 Ba2 57.81(7) 2 13_455
S5 In3 Ba2 60.30(7) . 13_455
S5 In3 Ba2 159.00(10) 3 13_455
S6 In3 Ba2 98.21(3) . 13_455
Ba2 In3 Ba2 117.995(16) 14_445 13_455
Ba2 In3 Ba2 117.994(16) 15 13_455
In2 In3 Ba1 129.87(2) . 2
S5 In3 Ba1 53.37(7) 2 2
S5 In3 Ba1 113.72(7) . 2
S5 In3 Ba1 128.22(8) 3 2
S6 In3 Ba1 50.13(2) . 2
Ba2 In3 Ba1 80.96(2) 14_445 2
Ba2 In3 Ba1 146.88(5) 15 2
Ba2 In3 Ba1 66.068(18) 13_455 2
In2 In3 Ba1 129.87(2) . .
S5 In3 Ba1 128.22(8) 2 .
S5 In3 Ba1 53.37(7) . .
S5 In3 Ba1 113.72(7) 3 .
S6 In3 Ba1 50.13(2) . .
Ba2 In3 Ba1 146.88(5) 14_445 .
Ba2 In3 Ba1 66.067(18) 15 .
Ba2 In3 Ba1 80.96(2) 13_455 .
Ba1 In3 Ba1 83.31(4) 2 .
In2 In3 Ba1 129.87(2) . 3
S5 In3 Ba1 113.72(7) 2 3
S5 In3 Ba1 128.22(8) . 3
S5 In3 Ba1 53.37(7) 3 3
S6 In3 Ba1 50.13(2) . 3
Ba2 In3 Ba1 66.068(18) 14_445 3
Ba2 In3 Ba1 80.96(2) 15 3
Ba2 In3 Ba1 146.88(5) 13_455 3
Ba1 In3 Ba1 83.31(4) 2 3
Ba1 In3 Ba1 83.31(4) . 3
In3 In2 S5 77.5(2) . 2
In3 In2 S5 77.5(2) . 3
S5 In2 S5 115.45(14) 2 3
In3 In2 S5 77.5(2) . .
S5 In2 S5 115.45(14) 2 .
S5 In2 S5 115.45(14) 3 .
In3 In2 S4 180.000(1) . .
S5 In2 S4 102.5(2) 2 .
S5 In2 S4 102.5(2) 3 .
S5 In2 S4 102.5(2) . .
In3 In2 Ba2 81.94(12) . 14_445
S5 In2 Ba2 60.34(7) 2 14_445
S5 In2 Ba2 57.85(7) 3 14_445
S5 In2 Ba2 159.4(3) . 14_445
S4 In2 Ba2 98.06(13) . 14_445
In3 In2 Ba2 81.94(13) . 15
S5 In2 Ba2 159.4(3) 2 15
S5 In2 Ba2 60.34(7) 3 15
S5 In2 Ba2 57.85(7) . 15
S4 In2 Ba2 98.06(13) . 15
Ba2 In2 Ba2 118.07(6) 14_445 15
In3 In2 Ba2 81.94(12) . 13_455
S5 In2 Ba2 57.85(7) 2 13_455
S5 In2 Ba2 159.4(3) 3 13_455
S5 In2 Ba2 60.34(7) . 13_455
S4 In2 Ba2 98.06(13) . 13_455
Ba2 In2 Ba2 118.07(6) 14_445 13_455
Ba2 In2 Ba2 118.07(6) 15 13_455
In3 In2 Ba3 130.74(9) . .
S5 In2 Ba3 128.35(17) 2 .
S5 In2 Ba3 112.93(14) 3 .
S5 In2 Ba3 54.10(12) . .
S4 In2 Ba3 49.26(9) . .
Ba2 In2 Ba3 145.7(2) 14_445 .
Ba2 In2 Ba3 65.97(5) 15 .
Ba2 In2 Ba3 81.68(6) 13_455 .
In3 In2 Ba3 130.74(9) . 3
S5 In2 Ba3 112.93(14) 2 3
S5 In2 Ba3 54.10(12) 3 3
S5 In2 Ba3 128.35(17) . 3
S4 In2 Ba3 49.26(9) . 3
Ba2 In2 Ba3 65.97(5) 14_445 3
Ba2 In2 Ba3 81.69(6) 15 3
Ba2 In2 Ba3 145.7(2) 13_455 3
Ba3 In2 Ba3 82.02(13) . 3
In3 In2 Ba3 130.74(9) . 2
S5 In2 Ba3 54.10(12) 2 2
S5 In2 Ba3 128.35(17) 3 2
S5 In2 Ba3 112.93(14) . 2
S4 In2 Ba3 49.26(9) . 2
Ba2 In2 Ba3 81.68(6) 14_445 2
Ba2 In2 Ba3 145.7(2) 15 2
Ba2 In2 Ba3 65.97(5) 13_455 2
Ba3 In2 Ba3 82.02(13) . 2
Ba3 In2 Ba3 82.02(13) 3 2
In4 S7 Ba1 85.97(8) . 15
In4 S7 Ba2 112.29(10) . .
Ba1 S7 Ba2 83.94(7) 15 .
In4 S7 Ba1 89.22(9) . .
Ba1 S7 Ba1 81.83(7) 15 .
Ba2 S7 Ba1 153.23(10) . .
In4 S7 Ba1 167.95(12) . 14_455
Ba1 S7 Ba1 94.15(7) 15 14_455
Ba2 S7 Ba1 79.67(6) . 14_455
Ba1 S7 Ba1 78.88(6) . 14_455
In4 S7 Ba1 79.37(7) . 13_455
Ba1 S7 Ba1 164.58(10) 15 13_455
Ba2 S7 Ba1 97.15(7) . 13_455
Ba1 S7 Ba1 102.56(8) . 13_455
Ba1 S7 Ba1 101.18(7) 14_455 13_455
In2 S5 In3 25.25(18) . .
In2 S5 Ba2 82.25(8) . 15
In3 S5 Ba2 82.25(8) . 15
In2 S5 Ba1 114.3(2) . .
In3 S5 Ba1 89.41(10) . .
Ba2 S5 Ba1 82.56(7) 15 .
In2 S5 Ba3 88.8(2) . .
In3 S5 Ba3 113.69(11) . .
Ba2 S5 Ba3 81.95(7) 15 .
Ba1 S5 Ba3 149.97(10) . .
In2 S5 Ba2 80.04(8) . 13_455
In3 S5 Ba2 80.05(8) . 13_455
Ba2 S5 Ba2 161.86(10) 15 13_455
Ba1 S5 Ba2 101.18(8) . 13_455
Ba3 S5 Ba2 101.55(8) . 13_455
In2 S5 Ba2 166.8(2) . 14_455
In3 S5 Ba2 166.52(12) . 14_455
Ba2 S5 Ba2 102.37(8) 15 14_455
Ba1 S5 Ba2 78.76(6) . 14_455
Ba3 S5 Ba2 79.65(6) . 14_455
Ba2 S5 Ba2 95.77(7) 13_455 14_455
In5 S8 Ba2 91.17(10) . 2
In5 S8 Ba2 91.17(10) . .
Ba2 S8 Ba2 119.959(8) 2 .
In5 S8 Ba2 91.17(10) . 3
Ba2 S8 Ba2 119.959(8) 2 3
Ba2 S8 Ba2 119.959(8) . 3
In5 S9 Ba3 87.51(8) . 15
In5 S9 Ba4 115.28(11) . .
Ba3 S9 Ba4 82.55(7) 15 .
In5 S9 Ba2 84.10(8) . .
Ba3 S9 Ba2 85.06(7) 15 .
Ba4 S9 Ba2 156.35(10) . .
In5 S9 Ba3 163.33(12) . 14_455
Ba3 S9 Ba3 94.78(8) 15 14_455
Ba4 S9 Ba3 81.38(7) . 14_455
Ba2 S9 Ba3 79.67(7) . 14_455
In5 S9 Ba3 79.18(7) . 13_455
Ba3 S9 Ba3 166.40(9) 15 13_455
Ba4 S9 Ba3 100.54(7) . 13_455
Ba2 S9 Ba3 96.24(7) . 13_455
Ba3 S9 Ba3 98.78(7) 14_455 13_455
S2 S1 Ba2 70.46(9) . 5
S2 S1 Ba2 70.46(9) . 4_445
Ba2 S1 Ba2 109.41(9) 5 4_445
S2 S1 Ba2 70.46(9) . 6_455
Ba2 S1 Ba2 109.40(9) 5 6_455
Ba2 S1 Ba2 109.40(9) 4_445 6_455
S2 S1 Ba3 126.64(7) . 17_445
Ba2 S1 Ba3 162.82(15) 5 17_445
Ba2 S1 Ba3 78.42(3) 4_445 17_445
Ba2 S1 Ba3 81.02(3) 6_455 17_445
S2 S1 Ba3 126.64(7) . 16
Ba2 S1 Ba3 81.02(3) 5 16
Ba2 S1 Ba3 162.82(15) 4_445 16
Ba2 S1 Ba3 78.43(3) 6_455 16
Ba3 S1 Ba3 88.04(10) 17_445 16
S2 S1 Ba3 126.64(7) . 18_545
Ba2 S1 Ba3 78.43(3) 5 18_545
Ba2 S1 Ba3 81.02(3) 4_445 18_545
Ba2 S1 Ba3 162.82(15) 6_455 18_545
Ba3 S1 Ba3 88.04(10) 17_445 18_545
Ba3 S1 Ba3 88.04(10) 16 18_545
S1 S2 Ba2 70.53(9) . 5
S1 S2 Ba2 70.53(9) . 4_445
Ba2 S2 Ba2 109.47(9) 5 4_445
S1 S2 Ba2 70.53(9) . 6_455
Ba2 S2 Ba2 109.47(9) 5 6_455
Ba2 S2 Ba2 109.47(9) 4_445 6_455
S1 S2 Ba1 126.12(7) . 17_445
Ba2 S2 Ba1 163.34(15) 5 17_445
Ba2 S2 Ba1 78.79(3) 4_445 17_445
Ba2 S2 Ba1 79.97(3) 6_455 17_445
S1 S2 Ba1 126.12(7) . 16
Ba2 S2 Ba1 79.97(3) 5 16
Ba2 S2 Ba1 163.34(15) 4_445 16
Ba2 S2 Ba1 78.79(3) 6_455 16
Ba1 S2 Ba1 88.79(10) 17_445 16
S1 S2 Ba1 126.12(7) . 18_545
Ba2 S2 Ba1 78.79(3) 5 18_545
Ba2 S2 Ba1 79.97(3) 4_445 18_545
Ba2 S2 Ba1 163.34(15) 6_455 18_545
Ba1 S2 Ba1 88.79(10) 17_445 18_545
Ba1 S2 Ba1 88.79(10) 16 18_545
In4 S6 In3 180.0 . .
In4 S6 Ba1 90.19(9) . 2
In3 S6 Ba1 89.81(9) . 2
In4 S6 Ba1 90.19(9) . .
In3 S6 Ba1 89.81(9) . .
Ba1 S6 Ba1 119.999(2) 2 .
In4 S6 Ba1 90.19(9) . 3
In3 S6 Ba1 89.81(9) . 3
Ba1 S6 Ba1 119.999(2) 2 3
Ba1 S6 Ba1 119.999(2) . 3
Ba1 S11 Ba1 180.00(2) 5 17_445
Ba1 S11 Ba1 82.162(16) 5 16
Ba1 S11 Ba1 97.838(15) 17_445 16
Ba1 S11 Ba1 97.838(16) 5 4_445
Ba1 S11 Ba1 82.162(15) 17_445 4_445
Ba1 S11 Ba1 180.00(2) 16 4_445
Ba1 S11 Ba1 82.163(15) 5 18_545
Ba1 S11 Ba1 97.837(16) 17_445 18_545
Ba1 S11 Ba1 97.837(15) 16 18_545
Ba1 S11 Ba1 82.163(15) 4_445 18_545
Ba1 S11 Ba1 97.837(16) 5 6_455
Ba1 S11 Ba1 82.163(15) 17_445 6_455
Ba1 S11 Ba1 82.163(15) 16 6_455
Ba1 S11 Ba1 97.837(15) 4_445 6_455
Ba1 S11 Ba1 180.00(2) 18_545 6_455
Ba3 S12 Ba3 95.68(10) 17_445 16
Ba3 S12 Ba3 95.68(10) 17_445 18_545
Ba3 S12 Ba3 95.68(10) 16 18_545
Ba3 S12 Ba4 175.50(15) 17_445 5
Ba3 S12 Ba4 80.654(18) 16 5
Ba3 S12 Ba4 82.167(18) 18_545 5
Ba3 S12 Ba4 82.167(18) 17_445 4_445
Ba3 S12 Ba4 175.50(15) 16 4_445
Ba3 S12 Ba4 80.656(18) 18_545 4_445
Ba4 S12 Ba4 101.31(10) 5 4_445
Ba3 S12 Ba4 80.655(18) 17_445 6_455
Ba3 S12 Ba4 82.168(18) 16 6_455
Ba3 S12 Ba4 175.50(15) 18_545 6_455
Ba4 S12 Ba4 101.31(10) 5 6_455
Ba4 S12 Ba4 101.31(10) 4_445 6_455
In1 S4 In2 180.000(1) . .
In1 S4 Ba3 90.19(9) . 2
In2 S4 Ba3 89.81(9) . 2
In1 S4 Ba3 90.19(9) . .
In2 S4 Ba3 89.81(9) . .
Ba3 S4 Ba3 119.999(2) 2 .
In1 S4 Ba3 90.19(9) . 3
In2 S4 Ba3 89.81(9) . 3
Ba3 S4 Ba3 119.999(2) 2 3
Ba3 S4 Ba3 119.999(2) . 3
In1 S3 Ba4 115.11(11) . 5
In1 S3 Ba3 84.55(9) . 3
Ba4 S3 Ba3 160.33(10) 5 3
In1 S3 Ba4 163.44(13) . 13
Ba4 S3 Ba4 81.15(7) 5 13
Ba3 S3 Ba4 79.20(7) 3 13
In1 S3 Ba4 83.44(8) . 15
Ba4 S3 Ba4 80.32(7) 5 15
Ba3 S3 Ba4 102.94(8) 3 15
Ba4 S3 Ba4 97.03(8) 13 15
In1 S3 Ba4 83.27(8) . 14_445
Ba4 S3 Ba4 101.79(8) 5 14_445
Ba3 S3 Ba4 79.77(7) 3 14_445
Ba4 S3 Ba4 96.86(8) 13 14_445
Ba4 S3 Ba4 166.11(9) 15 14_445
Ba4 S10 Ba4 99.743(15) 3 2
Ba4 S10 Ba4 99.743(15) 3 .
Ba4 S10 Ba4 99.743(15) 2 .
Ba4 S10 Ba4 80.257(15) 3 10
Ba4 S10 Ba4 80.257(15) 2 10
Ba4 S10 Ba4 180.00(3) . 10
Ba4 S10 Ba4 180.00(2) 3 12
Ba4 S10 Ba4 80.257(15) 2 12
Ba4 S10 Ba4 80.257(15) . 12
Ba4 S10 Ba4 99.743(15) 10 12
Ba4 S10 Ba4 80.257(15) 3 11
Ba4 S10 Ba4 180.00(3) 2 11
Ba4 S10 Ba4 80.257(15) . 11
Ba4 S10 Ba4 99.743(15) 10 11
Ba4 S10 Ba4 99.743(15) 12 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S6 3.0857(7) .
Ba1 S7 3.207(3) 14_455
Ba1 S11 3.2119(7) 7_554
Ba1 S5 3.227(3) .
Ba1 S7 3.238(3) .
Ba1 S7 3.403(3) 15
Ba1 S2 3.461(3) 16
Ba1 S7 3.513(3) 13_455
Ba2 S8 2.9340(7) .
Ba2 S5 3.207(3) 14_455
Ba2 S7 3.218(3) .
Ba2 S2 3.2193(18) 7_554
Ba2 S1 3.2206(18) 7_554
Ba2 S9 3.247(3) .
Ba2 S5 3.311(3) 13_455
Ba2 S5 3.535(3) 15
Ba3 S4 3.0533(7) .
Ba3 S9 3.203(3) 14_455
Ba3 S5 3.265(3) .
Ba3 S12 3.267(3) 16
Ba3 S3 3.288(3) 2
Ba3 S9 3.376(3) 15
Ba3 S1 3.485(3) 16
Ba3 S9 3.588(3) 13_455
Ba4 S3 3.204(3) 9_554
Ba4 S9 3.211(3) .
Ba4 S12 3.270(2) 7_554
Ba4 S10 3.3076(7) .
Ba4 S3 3.349(3) 13
Ba4 S3 3.403(3) 14_455
Ba4 S3 3.411(3) 15_455
In1 S4 2.446(5) .
In1 S3 2.467(3) 3
In1 S3 2.467(3) 2
In1 S3 2.467(3) .
In4 S7 2.435(3) 2
In4 S7 2.435(3) 3
In4 S7 2.435(3) .
In4 S6 2.574(5) .
In5 S9 2.449(3) 2
In5 S9 2.449(3) .
In5 S9 2.449(3) 3
In5 S8 2.450(5) .
In3 In2 1.062(8) .
In3 S5 2.432(3) 2
In3 S5 2.432(3) .
In3 S5 2.432(3) 3
In3 S6 2.588(5) .
In2 S5 2.430(3) 2
In2 S5 2.430(3) 3
In2 S5 2.430(3) .
In2 S4 2.640(10) .
S7 Ba1 3.207(3) 15
S7 Ba1 3.403(3) 14_455
S7 Ba1 3.513(3) 13_455
S5 Ba2 3.206(3) 15
S5 Ba2 3.311(3) 13_455
S5 Ba2 3.535(3) 14_455
S8 Ba2 2.9340(7) 2
S8 Ba2 2.9340(7) 3
S9 Ba3 3.203(3) 15
S9 Ba3 3.376(3) 14_455
S9 Ba3 3.588(3) 13_455
S1 S2 2.150(7) .
S1 Ba2 3.2205(18) 5
S1 Ba2 3.2206(18) 4_445
S1 Ba2 3.2206(18) 6_455
S1 Ba3 3.485(3) 17_445
S1 Ba3 3.485(3) 16
S1 Ba3 3.485(3) 18_545
S2 Ba2 3.2192(18) 5
S2 Ba2 3.2193(19) 4_445
S2 Ba2 3.2193(18) 6_455
S2 Ba1 3.461(3) 17_445
S2 Ba1 3.461(3) 16
S2 Ba1 3.461(3) 18_545
S6 Ba1 3.0857(7) 2
S6 Ba1 3.0857(7) 3
S11 Ba1 3.2119(7) 5
S11 Ba1 3.2119(7) 17_445
S11 Ba1 3.2119(7) 16
S11 Ba1 3.2119(7) 4_445
S11 Ba1 3.2120(7) 18_545
S11 Ba1 3.2120(7) 6_455
S12 Ba3 3.267(3) 17_445
S12 Ba3 3.267(3) 16
S12 Ba3 3.267(3) 18_545
S12 Ba4 3.270(2) 5
S12 Ba4 3.270(2) 4_445
S12 Ba4 3.270(2) 6_455
S4 Ba3 3.0533(7) 2
S4 Ba3 3.0533(7) 3
S3 Ba4 3.204(3) 5
S3 Ba3 3.288(3) 3
S3 Ba4 3.349(3) 13
S3 Ba4 3.403(3) 15
S3 Ba4 3.411(3) 14_445
S10 Ba4 3.3076(7) 3
S10 Ba4 3.3076(7) 2
S10 Ba4 3.3076(7) 10
S10 Ba4 3.3076(7) 12
S10 Ba4 3.3076(7) 11
