#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:41:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179419 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331670.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_4331670
loop_
_publ_author_name
'Zhong-Zhen Luo'
'Chen-Sheng Lin'
'Wen-Dan Cheng'
'Hao Zhang'
'Wei-Long Zhang'
'Zhang-Zhen He'
_publ_section_title
;
 Syntheses, Characterization, and Optical Properties of Ternary Ba-Sn-S
 System Compounds: Acentric Ba7Sn5S15, Centric BaSn2S5, and Centric
 Ba6Sn7S20
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              273
_journal_page_last               279
_journal_paper_doi               10.1021/ic301804n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba7 S15 Sn5'
_chemical_formula_weight         2035.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_hydrogens   none
_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            6
_cell_length_a                   25.1234(4)
_cell_length_b                   25.1234(4)
_cell_length_c                   8.4120(2)
_cell_measurement_reflns_used    12160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.4767
_cell_volume                     4598.19(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33439
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         2004
_exptl_absorpt_coefficient_mu    13.842
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.411
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.899
_refine_diff_density_min         -4.063
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+75.0434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3436
_reflns_number_total             3660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301804n_si_002_1.cif
_cod_data_source_block           compd1
_cod_original_cell_volume        4598.2(2)
_cod_database_code               4331670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'y, x, z'
'-x+y, y, z+1/2'
'-x, -x+y, z'
'-y, -x, z+1/2'
'x-y, -y, z'
'x, x-y, z+1/2'
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 0.46031(3) 0.46031(3) -0.09568(10) 0.01470(16) Uani 1 2 d S
Ba2 Ba 0.49065(3) 0.14961(3) 0.02933(8) 0.01820(13) Uani 1 1 d .
Ba3 Ba 0.33772(3) 0.19984(3) 0.07056(9) 0.02801(17) Uani 1 1 d .
Ba4 Ba 0.17922(4) 0.17922(4) 0.42027(13) 0.0368(3) Uani 1 2 d S
Ba5 Ba 0.6667 0.3333 -0.32495(16) 0.0271(2) Uani 1 3 d S
Ba6 Ba 0.0000 0.0000 0.2667(4) 0.0439(5) Uani 1 6 d S
Sn1 Sn 0.0000 0.17020(4) 0.40397(13) 0.01859(19) Uani 1 2 d S
Sn2 Sn 0.50566(3) 0.33858(3) 0.04502(8) 0.01544(14) Uani 1 1 d .
Sn3 Sn 0.35975(4) 0.0000 -0.22301(12) 0.0205(2) Uani 1 2 d S
Sn4 Sn 0.31645(4) 0.0000 0.15489(12) 0.0222(2) Uani 1 2 d S
S1 S 0.08982(17) 0.2284(3) 0.2515(5) 0.079(2) Uani 1 1 d .
S2 S -0.0286(3) 0.0706(3) 0.5115(10) 0.0382(14) Uani 0.50 1 d P
S3 S 0.0000 0.23925(16) 0.5960(5) 0.0228(7) Uani 1 2 d S
S4 S 0.42207(12) 0.31832(12) -0.1304(3) 0.0210(5) Uani 1 1 d .
S5 S 0.47481(14) 0.25297(12) 0.2139(3) 0.0246(5) Uani 1 1 d .
S6 S 0.51586(12) 0.42426(11) 0.1975(3) 0.0201(5) Uani 1 1 d .
S7 S 0.60229(12) 0.37145(13) -0.0772(4) 0.0263(6) Uani 1 1 d .
S8 S 0.41330(11) 0.0000 0.0392(4) 0.0136(5) Uani 1 2 d S
S9 S 0.34111(12) 0.08368(11) -0.0727(3) 0.0217(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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 S6 77.86(9) 10_664 4_664
S6 Ba1 S6 89.37(6) 10_664 .
S6 Ba1 S6 140.96(4) 4_664 .
S6 Ba1 S6 140.96(4) 10_664 7
S6 Ba1 S6 89.37(6) 4_664 7
S6 Ba1 S6 77.61(9) . 7
S6 Ba1 S4 84.10(7) 10_664 .
S6 Ba1 S4 141.35(7) 4_664 .
S6 Ba1 S4 71.59(6) . .
S6 Ba1 S4 124.43(8) 7 .
S6 Ba1 S4 141.35(7) 10_664 7
S6 Ba1 S4 84.10(7) 4_664 7
S6 Ba1 S4 124.43(8) . 7
S6 Ba1 S4 71.59(6) 7 7
S4 Ba1 S4 89.36(10) . 7
S6 Ba1 S8 71.69(7) 10_664 2_554
S6 Ba1 S8 71.69(7) 4_664 2_554
S6 Ba1 S8 138.72(5) . 2_554
S6 Ba1 S8 138.72(5) 7 2_554
S4 Ba1 S8 70.25(6) . 2_554
S4 Ba1 S8 70.25(6) 7 2_554
S6 Ba1 S8 70.44(7) 10_664 5_665
S6 Ba1 S8 70.44(7) 4_664 5_665
S6 Ba1 S8 70.52(7) . 5_665
S6 Ba1 S8 70.52(7) 7 5_665
S4 Ba1 S8 134.00(5) . 5_665
S4 Ba1 S8 134.00(5) 7 5_665
S8 Ba1 S8 130.69(9) 2_554 5_665
S6 Ba1 Sn2 73.71(5) 10_664 .
S6 Ba1 Sn2 151.46(5) 4_664 .
S6 Ba1 Sn2 37.62(4) . .
S6 Ba1 Sn2 111.34(5) 7 .
S4 Ba1 Sn2 37.55(5) . .
S4 Ba1 Sn2 120.27(5) 7 .
S8 Ba1 Sn2 101.12(2) 2_554 .
S8 Ba1 Sn2 97.36(3) 5_665 .
S6 Ba1 Sn2 151.46(5) 10_664 7
S6 Ba1 Sn2 73.71(5) 4_664 7
S6 Ba1 Sn2 111.34(5) . 7
S6 Ba1 Sn2 37.62(4) 7 7
S4 Ba1 Sn2 120.27(5) . 7
S4 Ba1 Sn2 37.55(5) 7 7
S8 Ba1 Sn2 101.12(2) 2_554 7
S8 Ba1 Sn2 97.36(3) 5_665 7
Sn2 Ba1 Sn2 134.52(3) . 7
S6 Ba1 Sn3 140.64(5) 10_664 2
S6 Ba1 Sn3 140.64(5) 4_664 2
S6 Ba1 Sn3 56.26(5) . 2
S6 Ba1 Sn3 56.26(5) 7 2
S4 Ba1 Sn3 68.18(5) . 2
S4 Ba1 Sn3 68.18(5) 7 2
S8 Ba1 Sn3 120.11(6) 2_554 2
S8 Ba1 Sn3 109.21(6) 5_665 2
Sn2 Ba1 Sn3 67.261(15) . 2
Sn2 Ba1 Sn3 67.261(15) 7 2
S6 Ba1 Ba2 101.30(5) 10_664 9_665
S6 Ba1 Ba2 46.47(5) 4_664 9_665
S6 Ba1 Ba2 102.30(5) . 9_665
S6 Ba1 Ba2 47.98(5) 7 9_665
S4 Ba1 Ba2 171.95(5) . 9_665
S4 Ba1 Ba2 90.01(5) 7 9_665
S8 Ba1 Ba2 116.98(4) 2_554 9_665
S8 Ba1 Ba2 44.752(10) 5_665 9_665
Sn2 Ba1 Ba2 138.13(2) . 9_665
Sn2 Ba1 Ba2 56.376(12) 7 9_665
Sn3 Ba1 Ba2 104.191(19) 2 9_665
S7 Ba2 S5 98.88(8) 3_655 .
S7 Ba2 S4 134.37(8) 3_655 12
S5 Ba2 S4 66.57(7) . 12
S7 Ba2 S8 125.73(7) 3_655 .
S5 Ba2 S8 132.55(8) . .
S4 Ba2 S8 70.30(8) 12 .
S7 Ba2 S5 79.25(8) 3_655 12_554
S5 Ba2 S5 81.30(2) . 12_554
S4 Ba2 S5 134.94(7) 12 12_554
S8 Ba2 S5 118.78(8) . 12_554
S7 Ba2 S6 70.05(7) 3_655 12_554
S5 Ba2 S6 151.56(7) . 12_554
S4 Ba2 S6 139.75(7) 12 12_554
S8 Ba2 S6 69.69(7) . 12_554
S5 Ba2 S6 71.05(6) 12_554 12_554
S7 Ba2 S9 147.25(8) 3_655 .
S5 Ba2 S9 87.83(7) . .
S4 Ba2 S9 77.67(7) 12 .
S8 Ba2 S9 64.17(6) . .
S5 Ba2 S9 70.09(7) 12_554 .
S6 Ba2 S9 88.90(7) 12_554 .
S7 Ba2 S6 71.07(6) 3_655 3_655
S5 Ba2 S6 119.87(7) . 3_655
S4 Ba2 S6 79.55(6) 12 3_655
S8 Ba2 S6 68.83(7) . 3_655
S5 Ba2 S6 145.45(7) 12_554 3_655
S6 Ba2 S6 82.28(4) 12_554 3_655
S9 Ba2 S6 132.29(6) . 3_655
S7 Ba2 Ba3 129.86(5) 3_655 .
S5 Ba2 Ba3 44.55(5) . .
S4 Ba2 Ba3 70.35(5) 12 .
S8 Ba2 Ba3 102.45(5) . .
S5 Ba2 Ba3 64.59(5) 12_554 .
S6 Ba2 Ba3 123.04(5) 12_554 .
S9 Ba2 Ba3 43.82(4) . .
S6 Ba2 Ba3 149.76(5) 3_655 .
S7 Ba2 Ba1 78.93(5) 3_655 3_655
S5 Ba2 Ba1 163.10(5) . 3_655
S4 Ba2 Ba1 102.84(5) 12 3_655
S8 Ba2 Ba1 46.80(5) . 3_655
S5 Ba2 Ba1 114.36(5) 12_554 3_655
S6 Ba2 Ba1 43.31(4) 12_554 3_655
S9 Ba2 Ba1 103.13(4) . 3_655
S6 Ba2 Ba1 43.44(4) 3_655 3_655
Ba3 Ba2 Ba1 146.665(18) . 3_655
S7 Ba2 Ba1 113.47(5) 3_655 6
S5 Ba2 Ba1 106.71(5) . 6
S4 Ba2 Ba1 43.39(5) 12 6
S8 Ba2 Ba1 44.82(6) . 6
S5 Ba2 Ba1 162.91(5) 12_554 6
S6 Ba2 Ba1 101.71(4) 12_554 6
S9 Ba2 Ba1 94.77(5) . 6
S6 Ba2 Ba1 42.80(4) 3_655 6
Ba3 Ba2 Ba1 110.245(18) . 6
Ba1 Ba2 Ba1 60.122(10) 3_655 6
S7 Ba2 Ba5 40.95(6) 3_655 8_655
S5 Ba2 Ba5 61.00(6) . 8_655
S4 Ba2 Ba5 101.03(5) 12 8_655
S8 Ba2 Ba5 148.76(6) . 8_655
S5 Ba2 Ba5 89.02(5) 12_554 8_655
S6 Ba2 Ba5 110.84(5) 12_554 8_655
S9 Ba2 Ba5 145.23(4) . 8_655
S6 Ba2 Ba5 80.17(4) 3_655 8_655
Ba3 Ba2 Ba5 102.447(14) . 8_655
Ba1 Ba2 Ba5 110.883(14) 3_655 8_655
Ba1 Ba2 Ba5 108.068(19) 6 8_655
S3 Ba3 S4 90.13(9) 6_554 .
S3 Ba3 S1 76.22(13) 6_554 7
S4 Ba3 S1 165.86(13) . 7
S3 Ba3 S9 135.05(9) 6_554 .
S4 Ba3 S9 110.39(7) . .
S1 Ba3 S9 77.90(10) 7 .
S3 Ba3 S5 134.17(9) 6_554 .
S4 Ba3 S5 74.68(7) . .
S1 Ba3 S5 117.56(13) 7 .
S9 Ba3 S5 90.48(7) . .
S3 Ba3 S9 69.40(8) 6_554 12
S4 Ba3 S9 102.43(7) . 12
S1 Ba3 S9 76.48(8) 7 12
S9 Ba3 S9 137.15(8) . 12
S5 Ba3 S9 72.13(7) . 12
S3 Ba3 S1 68.07(9) 6_554 6_554
S4 Ba3 S1 90.73(11) . 6_554
S1 Ba3 S1 80.83(17) 7 6_554
S9 Ba3 S1 71.99(7) . 6_554
S5 Ba3 S1 151.94(9) . 6_554
S9 Ba3 S1 135.34(8) 12 6_554
S3 Ba3 Sn2 113.39(7) 6_554 .
S4 Ba3 Sn2 37.91(5) . .
S1 Ba3 Sn2 152.64(11) 7 .
S9 Ba3 Sn2 106.48(5) . .
S5 Ba3 Sn2 37.10(5) . .
S9 Ba3 Sn2 83.10(5) 12 .
S1 Ba3 Sn2 126.45(10) 6_554 .
S3 Ba3 Ba3 108.31(7) 6_554 12_554
S4 Ba3 Ba3 73.00(5) . 12_554
S1 Ba3 Ba3 107.46(7) 7 12_554
S9 Ba3 Ba3 47.56(5) . 12_554
S5 Ba3 Ba3 107.91(5) . 12_554
S9 Ba3 Ba3 175.06(5) 12 12_554
S1 Ba3 Ba3 44.17(7) 6_554 12_554
Sn2 Ba3 Ba3 94.049(15) . 12_554
S3 Ba3 Ba3 100.65(7) 6_554 12
S4 Ba3 Ba3 135.66(5) . 12
S1 Ba3 Ba3 52.64(11) 7 12
S9 Ba3 Ba3 91.84(5) . 12
S5 Ba3 Ba3 67.02(5) . 12
S9 Ba3 Ba3 45.40(4) 12 12
S1 Ba3 Ba3 133.26(9) 6_554 12
Sn2 Ba3 Ba3 100.000(15) . 12
Ba3 Ba3 Ba3 139.39(3) 12_554 12
S3 Ba3 Ba2 177.60(8) 6_554 .
S4 Ba3 Ba2 87.67(5) . .
S1 Ba3 Ba2 106.03(11) 7 .
S9 Ba3 Ba2 46.91(5) . .
S5 Ba3 Ba2 44.14(5) . .
S9 Ba3 Ba2 110.13(5) 12 .
S1 Ba3 Ba2 112.92(6) 6_554 .
Sn2 Ba3 Ba2 64.224(14) . .
Ba3 Ba3 Ba2 71.962(17) 12_554 .
Ba3 Ba3 Ba2 80.284(18) 12 .
S3 Ba3 Ba4 88.56(7) 6_554 6_554
S4 Ba3 Ba4 131.88(5) . 6_554
S1 Ba3 Ba4 45.57(8) 7 6_554
S9 Ba3 Ba4 47.73(5) . 6_554
S5 Ba3 Ba4 133.59(5) . 6_554
S9 Ba3 Ba4 121.75(5) 12 6_554
S1 Ba3 Ba4 44.96(8) 6_554 6_554
Sn2 Ba3 Ba4 152.39(2) . 6_554
Ba3 Ba3 Ba4 61.976(18) 12_554 6_554
Ba3 Ba3 Ba4 91.62(2) 12 6_554
Ba2 Ba3 Ba4 93.634(18) . 6_554
S3 Ba4 S2 128.00(15) 6_554 9
S3 Ba4 S2 128.00(15) 6_554 5
S2 Ba4 S2 54.32(19) 9 5
S3 Ba4 S1 72.78(7) 6_554 7
S2 Ba4 S1 112.06(15) 9 7
S2 Ba4 S1 63.82(13) 5 7
S3 Ba4 S1 72.78(7) 6_554 .
S2 Ba4 S1 63.82(13) 9 .
S2 Ba4 S1 112.06(15) 5 .
S1 Ba4 S1 126.90(19) 7 .
S3 Ba4 S1 134.49(11) 6_554 8
S2 Ba4 S1 65.08(18) 9 8
S2 Ba4 S1 95.90(17) 5 8
S1 Ba4 S1 149.63(11) 7 8
S1 Ba4 S1 80.56(7) . 8
S3 Ba4 S1 134.49(11) 6_554 6
S2 Ba4 S1 95.90(17) 9 6
S2 Ba4 S1 65.08(18) 5 6
S1 Ba4 S1 80.56(7) 7 6
S1 Ba4 S1 149.63(11) . 6
S1 Ba4 S1 70.05(12) 8 6
S3 Ba4 S9 66.46(8) 6_554 12
S2 Ba4 S9 165.52(15) 9 12
S2 Ba4 S9 119.77(11) 5 12
S1 Ba4 S9 70.92(12) 7 12
S1 Ba4 S9 126.69(11) . 12
S1 Ba4 S9 104.81(12) 8 12
S1 Ba4 S9 70.28(13) 6 12
S3 Ba4 S9 66.46(8) 6_554 2
S2 Ba4 S9 119.77(11) 9 2
S2 Ba4 S9 165.52(15) 5 2
S1 Ba4 S9 126.69(11) 7 2
S1 Ba4 S9 70.92(12) . 2
S1 Ba4 S9 70.28(13) 8 2
S1 Ba4 S9 104.81(12) 6 2
S9 Ba4 S9 62.22(8) 12 2
S3 Ba4 Sn4 90.85(7) 6_554 2
S2 Ba4 Sn4 129.28(14) 9 2
S2 Ba4 Sn4 129.28(14) 5 2
S1 Ba4 Sn4 109.83(12) 7 2
S1 Ba4 Sn4 109.83(12) . 2
S1 Ba4 Sn4 64.28(12) 8 2
S1 Ba4 Sn4 64.28(12) 6 2
S9 Ba4 Sn4 41.30(4) 12 2
S9 Ba4 Sn4 41.30(4) 2 2
S3 Ba4 Ba6 102.92(8) 6_554 .
S2 Ba4 Ba6 40.20(13) 9 .
S2 Ba4 Ba6 40.20(13) 5 .
S1 Ba4 Ba6 74.92(11) 7 .
S1 Ba4 Ba6 74.92(11) . .
S1 Ba4 Ba6 104.84(13) 8 .
S1 Ba4 Ba6 104.84(13) 6 .
S9 Ba4 Ba6 145.83(4) 12 .
S9 Ba4 Ba6 145.83(5) 2 .
Sn4 Ba4 Ba6 166.22(5) 2 .
S3 Ba4 Ba3 94.75(3) 6_554 12
S2 Ba4 Ba3 128.48(11) 9 12
S2 Ba4 Ba3 77.79(10) 5 12
S1 Ba4 Ba3 48.80(11) 7 12
S1 Ba4 Ba3 167.17(7) . 12
S1 Ba4 Ba3 107.28(7) 8 12
S1 Ba4 Ba3 41.30(8) 6 12
S9 Ba4 Ba3 42.19(4) 12 12
S9 Ba4 Ba3 101.70(5) 2 12
Sn4 Ba4 Ba3 66.409(16) 2 12
Ba6 Ba4 Ba3 111.739(17) . 12
S7 Ba5 S7 78.98(9) 3_655 5_665
S7 Ba5 S7 78.98(9) 3_655 .
S7 Ba5 S7 78.98(9) 5_665 .
S7 Ba5 S7 125.95(9) 3_655 8_654
S7 Ba5 S7 87.34(7) 5_665 8_654
S7 Ba5 S7 148.79(10) . 8_654
S7 Ba5 S7 87.34(7) 3_655 12_554
S7 Ba5 S7 148.79(10) 5_665 12_554
S7 Ba5 S7 125.95(9) . 12_554
S7 Ba5 S7 78.18(8) 8_654 12_554
S7 Ba5 S7 148.79(10) 3_655 10_664
S7 Ba5 S7 125.95(9) 5_665 10_664
S7 Ba5 S7 87.34(7) . 10_664
S7 Ba5 S7 78.18(8) 8_654 10_664
S7 Ba5 S7 78.18(8) 12_554 10_664
S7 Ba5 Ba5 132.75(6) 3_655 8_654
S7 Ba5 Ba5 132.75(6) 5_665 8_654
S7 Ba5 Ba5 132.75(6) . 8_654
S7 Ba5 Ba5 46.73(5) 8_654 8_654
S7 Ba5 Ba5 46.73(5) 12_554 8_654
S7 Ba5 Ba5 46.73(5) 10_664 8_654
S7 Ba5 Ba5 47.25(6) 3_655 8_655
S7 Ba5 Ba5 47.25(6) 5_665 8_655
S7 Ba5 Ba5 47.25(6) . 8_655
S7 Ba5 Ba5 133.27(5) 8_654 8_655
S7 Ba5 Ba5 133.27(5) 12_554 8_655
S7 Ba5 Ba5 133.27(5) 10_664 8_655
Ba5 Ba5 Ba5 180.0 8_654 8_655
S7 Ba5 Ba2 60.62(6) 3_655 8_654
S7 Ba5 Ba2 107.90(5) 5_665 8_654
S7 Ba5 Ba2 135.74(6) . 8_654
S7 Ba5 Ba2 75.15(5) 8_654 8_654
S7 Ba5 Ba2 41.77(5) 12_554 8_654
S7 Ba5 Ba2 117.65(6) 10_664 8_654
Ba5 Ba5 Ba2 74.833(17) 8_654 8_654
Ba5 Ba5 Ba2 105.167(17) 8_655 8_654
S7 Ba5 Ba2 135.74(6) 3_655 10_664
S7 Ba5 Ba2 60.62(6) 5_665 10_664
S7 Ba5 Ba2 107.90(5) . 10_664
S7 Ba5 Ba2 41.77(5) 8_654 10_664
S7 Ba5 Ba2 117.65(6) 12_554 10_664
S7 Ba5 Ba2 75.15(5) 10_664 10_664
Ba5 Ba5 Ba2 74.833(17) 8_654 10_664
Ba5 Ba5 Ba2 105.167(17) 8_655 10_664
Ba2 Ba5 Ba2 113.411(14) 8_654 10_664
S7 Ba5 Ba2 107.90(5) 3_655 12_554
S7 Ba5 Ba2 135.74(6) 5_665 12_554
S7 Ba5 Ba2 60.62(6) . 12_554
S7 Ba5 Ba2 117.65(6) 8_654 12_554
S7 Ba5 Ba2 75.15(5) 12_554 12_554
S7 Ba5 Ba2 41.77(5) 10_664 12_554
Ba5 Ba5 Ba2 74.833(17) 8_654 12_554
Ba5 Ba5 Ba2 105.167(17) 8_655 12_554
Ba2 Ba5 Ba2 113.410(14) 8_654 12_554
Ba2 Ba5 Ba2 113.411(14) 10_664 12_554
S2 Ba6 S2 60.9(3) 9 5
S2 Ba6 S2 23.7(3) 9 .
S2 Ba6 S2 78.9(2) 5 .
S2 Ba6 S2 78.9(2) 9 7
S2 Ba6 S2 23.7(3) 5 7
S2 Ba6 S2 90.9(3) . 7
S2 Ba6 S2 78.9(2) 9 11
S2 Ba6 S2 90.9(3) 5 11
S2 Ba6 S2 60.9(3) . 11
S2 Ba6 S2 78.9(2) 7 11
S2 Ba6 S2 90.9(3) 9 3
S2 Ba6 S2 78.9(2) 5 3
S2 Ba6 S2 78.9(2) . 3
S2 Ba6 S2 60.9(3) 7 3
S2 Ba6 S2 23.7(3) 11 3
S2 Ba6 S2 178.8(2) 9 12_554
S2 Ba6 S2 119.7(2) 5 12_554
S2 Ba6 S2 156.5(3) . 12_554
S2 Ba6 S2 102.01(12) 7 12_554
S2 Ba6 S2 102.01(12) 11 12_554
S2 Ba6 S2 90.20(18) 3 12_554
S2 Ba6 S2 119.7(2) 9 2_554
S2 Ba6 S2 178.8(2) 5 2_554
S2 Ba6 S2 102.01(12) . 2_554
S2 Ba6 S2 156.5(3) 7 2_554
S2 Ba6 S2 90.20(18) 11 2_554
S2 Ba6 S2 102.01(12) 3 2_554
S2 Ba6 S2 59.7(2) 12_554 2_554
S2 Ba6 S2 102.01(12) 9 8_554
S2 Ba6 S2 90.20(18) 5 8_554
S2 Ba6 S2 119.7(2) . 8_554
S2 Ba6 S2 102.01(12) 7 8_554
S2 Ba6 S2 178.8(2) 11 8_554
S2 Ba6 S2 156.5(3) 3 8_554
S2 Ba6 S2 77.1(2) 12_554 8_554
S2 Ba6 S2 88.7(3) 2_554 8_554
S2 Ba6 S2 90.20(18) 9 6_554
S2 Ba6 S2 102.01(12) 5 6_554
S2 Ba6 S2 102.01(12) . 6_554
S2 Ba6 S2 119.7(2) 7 6_554
S2 Ba6 S2 156.5(3) 11 6_554
S2 Ba6 S2 178.8(2) 3 6_554
S2 Ba6 S2 88.7(3) 12_554 6_554
S2 Ba6 S2 77.1(2) 2_554 6_554
S2 Ba6 S2 23.3(3) 8_554 6_554
S2 Ba6 S2 102.01(12) 9 10_554
S2 Ba6 S2 156.5(3) 5 10_554
S2 Ba6 S2 90.20(18) . 10_554
S2 Ba6 S2 178.8(2) 7 10_554
S2 Ba6 S2 102.01(12) 11 10_554
S2 Ba6 S2 119.7(2) 3 10_554
S2 Ba6 S2 77.1(2) 12_554 10_554
S2 Ba6 S2 23.3(3) 2_554 10_554
S2 Ba6 S2 77.1(2) 8_554 10_554
S2 Ba6 S2 59.7(2) 6_554 10_554
S2 Ba6 S2 156.5(3) 9 4_554
S2 Ba6 S2 102.01(12) 5 4_554
S2 Ba6 S2 178.8(2) . 4_554
S2 Ba6 S2 90.20(18) 7 4_554
S2 Ba6 S2 119.7(2) 11 4_554
S2 Ba6 S2 102.01(12) 3 4_554
S2 Ba6 S2 23.3(3) 12_554 4_554
S2 Ba6 S2 77.1(2) 2_554 4_554
S2 Ba6 S2 59.7(2) 8_554 4_554
S2 Ba6 S2 77.1(2) 6_554 4_554
S2 Ba6 S2 88.7(3) 10_554 4_554
S1 Sn1 S1 111.69(19) . 9
S1 Sn1 S3 105.46(18) . .
S1 Sn1 S3 105.46(18) 9 .
S1 Sn1 S2 123.0(2) . .
S1 Sn1 S2 96.7(2) 9 .
S3 Sn1 S2 113.3(2) . .
S1 Sn1 S2 96.7(2) . 9
S1 Sn1 S2 123.0(2) 9 9
S3 Sn1 S2 113.3(2) . 9
S2 Sn1 S2 30.0(3) . 9
S5 Sn2 S7 112.99(11) . .
S5 Sn2 S4 108.79(10) . .
S7 Sn2 S4 116.19(11) . .
S5 Sn2 S6 109.49(9) . .
S7 Sn2 S6 106.67(10) . .
S4 Sn2 S6 101.98(9) . .
S5 Sn2 Ba3 55.85(8) . .
S7 Sn2 Ba3 142.59(7) . .
S4 Sn2 Ba3 53.55(7) . .
S6 Sn2 Ba3 110.67(7) . .
S5 Sn2 Ba1 142.81(8) . .
S7 Sn2 Ba1 104.02(7) . .
S4 Sn2 Ba1 54.48(6) . .
S6 Sn2 Ba1 53.76(6) . .
Ba3 Sn2 Ba1 96.11(2) . .
S8 Sn3 S9 83.84(8) . 11
S8 Sn3 S9 83.84(8) . .
S9 Sn3 S9 85.29(12) 11 .
S8 Sn3 Ba1 109.75(8) . 6_554
S9 Sn3 Ba1 136.15(6) 11 6_554
S9 Sn3 Ba1 136.15(6) . 6_554
S8 Sn4 S9 83.34(8) . 11
S8 Sn4 S9 83.34(8) . .
S9 Sn4 S9 85.71(12) 11 .
S8 Sn4 Ba4 128.41(8) . 6_554
S9 Sn4 Ba4 60.32(6) 11 6_554
S9 Sn4 Ba4 60.32(6) . 6_554
Sn1 S1 Ba3 162.4(3) . 7
Sn1 S1 Ba4 98.60(17) . .
Ba3 S1 Ba4 93.90(9) 7 .
Sn1 S1 Ba4 88.00(12) . 2_554
Ba3 S1 Ba4 93.13(10) 7 2_554
Ba4 S1 Ba4 130.8(2) . 2_554
Sn1 S1 Ba3 85.38(14) . 2
Ba3 S1 Ba3 83.19(15) 7 2
Ba4 S1 Ba3 86.25(9) . 2
Ba4 S1 Ba3 142.9(2) 2_554 2
S2 S2 Sn1 75.00(17) 9 .
S2 S2 Ba6 78.14(13) 9 .
Sn1 S2 Ba6 108.5(3) . .
S2 S2 Ba6 78.37(13) 9 2
Sn1 S2 Ba6 145.4(3) . 2
Ba6 S2 Ba6 86.79(15) . 2
S2 S2 Ba4 166.67(14) 9 3
Sn1 S2 Ba4 97.8(2) . 3
Ba6 S2 Ba4 93.99(19) . 3
Ba6 S2 Ba4 112.24(19) 2 3
Sn1 S3 Ba3 97.37(7) . 2
Sn1 S3 Ba3 97.37(7) . 8
Ba3 S3 Ba3 151.14(15) 2 8
Sn1 S3 Ba4 104.02(14) . 2
Ba3 S3 Ba4 100.15(8) 2 2
Ba3 S3 Ba4 100.15(8) 8 2
Sn2 S4 Ba3 88.54(8) . .
Sn2 S4 Ba1 87.97(8) . .
Ba3 S4 Ba1 133.49(9) . .
Sn2 S4 Ba2 99.99(9) . 12_554
Ba3 S4 Ba2 133.49(9) . 12_554
Ba1 S4 Ba2 92.70(7) . 12_554
Sn2 S5 Ba2 109.15(10) . .
Sn2 S5 Ba3 87.06(8) . .
Ba2 S5 Ba3 91.31(7) . .
Sn2 S5 Ba2 89.91(8) . 12
Ba2 S5 Ba2 153.39(9) . 12
Ba3 S5 Ba2 108.53(9) . 12
Sn2 S6 Ba1 175.65(11) . 4_665
Sn2 S6 Ba1 88.62(8) . .
Ba1 S6 Ba1 94.25(7) 4_665 .
Sn2 S6 Ba2 89.05(8) . 12
Ba1 S6 Ba2 90.22(7) 4_665 12
Ba1 S6 Ba2 148.24(9) . 12
Sn2 S6 Ba2 86.99(8) . 5_665
Ba1 S6 Ba2 89.80(7) 4_665 5_665
Ba1 S6 Ba2 88.58(7) . 5_665
Ba2 S6 Ba2 122.91(8) 12 5_665
Sn2 S7 Ba5 142.44(11) . .
Sn2 S7 Ba5 101.37(11) . 8_655
Ba5 S7 Ba5 86.02(7) . 8_655
Sn2 S7 Ba2 94.63(8) . 5_665
Ba5 S7 Ba2 121.19(9) . 5_665
Ba5 S7 Ba2 97.27(8) 8_655 5_665
Sn3 S8 Sn4 80.42(9) . .
Sn3 S8 Ba2 89.34(6) . .
Sn4 S8 Ba2 91.59(5) . .
Sn3 S8 Ba2 89.34(6) . 11
Sn4 S8 Ba2 91.59(5) . 11
Ba2 S8 Ba2 176.32(12) . 11
Sn3 S8 Ba1 169.64(12) . 6
Sn4 S8 Ba1 89.23(10) . 6
Ba2 S8 Ba1 90.96(6) . 6
Ba2 S8 Ba1 90.96(6) 11 6
Sn3 S8 Ba1 101.73(11) . 3_655
Sn4 S8 Ba1 177.85(13) . 3_655
Ba2 S8 Ba1 88.45(5) . 3_655
Ba2 S8 Ba1 88.45(5) 11 3_655
Ba1 S8 Ba1 88.63(7) 6 3_655
Sn4 S9 Sn3 77.56(7) . .
Sn4 S9 Ba3 110.24(9) . .
Sn3 S9 Ba3 170.34(11) . .
Sn4 S9 Ba3 157.95(10) . 12_554
Sn3 S9 Ba3 86.89(8) . 12_554
Ba3 S9 Ba3 87.04(6) . 12_554
Sn4 S9 Ba2 88.13(7) . .
Sn3 S9 Ba2 85.23(7) . .
Ba3 S9 Ba2 89.27(7) . .
Ba3 S9 Ba2 106.25(8) 12_554 .
Sn4 S9 Ba4 78.38(7) . 6_554
Sn3 S9 Ba4 97.24(8) . 6_554
Ba3 S9 Ba4 90.08(7) . 6_554
Ba3 S9 Ba4 88.33(7) 12_554 6_554
Ba2 S9 Ba4 165.36(9) . 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S6 3.172(2) 10_664
Ba1 S6 3.172(2) 4_664
Ba1 S6 3.180(3) .
Ba1 S6 3.180(3) 7
Ba1 S4 3.210(3) .
Ba1 S4 3.210(3) 7
Ba1 S8 3.291(3) 2_554
Ba1 S8 3.372(3) 5_665
Ba1 Sn2 3.9417(7) .
Ba1 Sn2 3.9417(7) 7
Ba1 Sn3 4.0262(13) 2
Ba1 Ba2 4.6241(8) 9_665
Ba2 S7 3.147(3) 3_655
Ba2 S5 3.217(3) .
Ba2 S4 3.241(3) 12
Ba2 S8 3.2568(6) .
Ba2 S5 3.349(3) 12_554
Ba2 S6 3.353(3) 12_554
Ba2 S9 3.372(3) .
Ba2 S6 3.436(3) 3_655
Ba2 Ba3 4.6176(9) .
Ba2 Ba1 4.6241(8) 3_655
Ba2 Ba1 4.6684(9) 6
Ba2 Ba5 4.6853(7) 8_655
Ba3 S3 3.0979(12) 6_554
Ba3 S4 3.146(3) .
Ba3 S1 3.147(5) 7
Ba3 S9 3.197(3) .
Ba3 S5 3.240(3) .
Ba3 S9 3.314(3) 12
Ba3 S1 3.590(6) 6_554
Ba3 Sn2 3.9103(9) .
Ba3 Ba3 4.4847(5) 12_554
Ba3 Ba3 4.4847(5) 12
Ba3 Ba4 4.7612(8) 6_554
Ba4 S3 3.117(4) 6_554
Ba4 S2 3.367(7) 9
Ba4 S2 3.367(7) 5
Ba4 S1 3.371(5) 7
Ba4 S1 3.371(5) .
Ba4 S1 3.405(4) 8
Ba4 S1 3.405(4) 6
Ba4 S9 3.523(3) 12
Ba4 S9 3.523(3) 2
Ba4 Sn4 3.9725(15) 2
Ba4 Ba6 4.6844(14) .
Ba4 Ba3 4.7612(8) 12
Ba5 S7 3.070(3) 3_655
Ba5 S7 3.070(3) 5_665
Ba5 S7 3.070(3) .
Ba5 S7 3.096(3) 8_654
Ba5 S7 3.096(3) 12_554
Ba5 S7 3.096(3) 10_664
Ba5 Ba5 4.2060(19) 8_654
Ba5 Ba5 4.2060 8_655
Ba5 Ba2 4.6853(7) 8_654
Ba5 Ba2 4.6853(7) 10_664
Ba5 Ba2 4.6853(7) 12_554
Ba6 S2 3.031(8) 9
Ba6 S2 3.031(8) 5
Ba6 S2 3.031(8) .
Ba6 S2 3.031(8) 7
Ba6 S2 3.031(8) 11
Ba6 S2 3.031(8) 3
Ba6 S2 3.090(7) 12_554
Ba6 S2 3.090(7) 2_554
Ba6 S2 3.090(7) 8_554
Ba6 S2 3.090(7) 6_554
Ba6 S2 3.090(7) 10_554
Ba6 S2 3.090(7) 4_554
Sn1 S1 2.361(4) .
Sn1 S1 2.361(4) 9
Sn1 S3 2.370(4) .
Sn1 S2 2.407(6) .
Sn1 S2 2.407(6) 9
Sn2 S5 2.362(3) .
Sn2 S7 2.372(3) .
Sn2 S4 2.404(3) .
Sn2 S6 2.407(2) .
Sn3 S8 2.583(3) .
Sn3 S9 2.687(3) 11
Sn3 S9 2.687(3) .
Sn3 Ba1 4.0262(13) 6_554
Sn4 S8 2.621(3) .
Sn4 S9 2.677(3) 11
Sn4 S9 2.677(3) .
Sn4 Ba4 3.9725(15) 6_554
S1 Ba3 3.147(5) 7
S1 Ba4 3.405(4) 2_554
S1 Ba3 3.590(6) 2
S2 S2 1.246(14) 9
S2 Ba6 3.090(7) 2
S2 Ba4 3.367(7) 3
S3 Ba3 3.0979(12) 2
S3 Ba3 3.0979(12) 8
S3 Ba4 3.117(4) 2
S4 Ba2 3.241(3) 12_554
S5 Ba2 3.349(3) 12
S6 Ba1 3.172(2) 4_665
S6 Ba2 3.353(3) 12
S6 Ba2 3.436(3) 5_665
S7 Ba5 3.096(3) 8_655
S7 Ba2 3.147(3) 5_665
S8 Ba2 3.2568(6) 11
S8 Ba1 3.291(3) 6
S8 Ba1 3.372(3) 3_655
S9 Ba3 3.314(3) 12_554
S9 Ba4 3.523(3) 6_554
