#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342934.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_4342934
loop_
_publ_author_name
'Li, Yan-Yan'
'Li, Bing-Xuan'
'Zhang, Ge'
'Zhou, Liu-Jiang'
'Lin, Hua'
'Shen, Jin-Ni'
'Zhang, Cheng-Yi'
'Chen, Ling'
'Wu, Li-Ming'
_publ_section_title
;
 Syntheses, Characterization, and Optical Properties of Centrosymmetric
 Ba3(BS3)1.5(MS3)0.5 and Noncentrosymmetric Ba3(BQ3)(SbQ3).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4761
_journal_page_last               4767
_journal_paper_doi               10.1021/acs.inorgchem.5b00189
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'B Ba3 S6 Sb'
_chemical_formula_weight         736.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_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            9
_cell_length_a                   17.0560(9)
_cell_length_b                   17.0560(9)
_cell_length_c                   10.9040(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2747.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21768
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    12.701
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.000307(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0317
_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)+(0.0220P)²+18.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2298
_reflns_number_total             2343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00189_si_002.cif
_cod_data_source_block           3-Ba3BSbS6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342932--4342935.cif.
;
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               4342934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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 0.53045(4) 0.0000 0.19730(7) 0.02129(17) Uani 1 2 d S
Ba2 Ba 0.15738(4) 0.33486(4) 0.19259(5) 0.02498(14) Uani 1 1 d .
Ba3 Ba 0.17368(6) 0.52713(6) 0.5000 0.02444(19) Uani 1 2 d S
Ba4 Ba 0.85544(6) 0.0000 0.5000 0.0200(2) Uani 1 4 d S
B1 B 0.0000 0.6510(13) 0.5000 0.021(4) Uani 1 4 d SU
B2 B 0.3644(10) 0.0000 0.0000 0.014(3) Uani 1 4 d SU
B3 B 0.6864(13) 0.0000 0.0000 0.019(4) Uani 1 4 d SU
Sb1' Sb 0.3014(6) 0.3886(5) 0.5000 0.0073(15) Uani 0.0849(6) 2 d SP
Sb1 Sb 0.27100(9) 0.0000 0.5000 0.0380(5) Uani 0.8303(12) 4 d SP
Sb2 Sb 0.0000 0.0000 0.18635(12) 0.0196(3) Uani 1 6 d S
Sb3 Sb 0.3333 0.6667 0.19298(8) 0.0233(2) Uani 1 3 d S
S1 S 0.1398(4) 0.3243(5) 0.5000 0.0230(14) Uani 0.50 2 d SP
S2 S 0.3622(2) 0.0000 0.3291(3) 0.0489(12) Uani 1 2 d S
S3 S 0.12432(19) 0.0000 0.2986(3) 0.0199(6) Uani 1 2 d S
S4 S 0.31841(16) 0.53543(16) 0.3044(2) 0.0238(5) Uani 1 1 d .
S5 S 0.5429(2) 0.0000 0.5000 0.0211(9) Uani 1 4 d S
S6 S 0.7021(2) 0.0000 0.3467(3) 0.0451(11) Uani 1 2 d S
S7 S 0.3143(2) 0.4191(2) 0.0000 0.0222(6) Uani 1 2 d S
S8 S 0.7954(3) 0.0000 0.0000 0.0310(11) Uani 1 4 d S
S9 S 0.2486(3) 0.0000 0.0000 0.0198(8) Uani 1 4 d S
S10 S 0.1084(2) 0.4630(3) 0.0000 0.0298(7) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Sb Sb -0.5866 1.5461 '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
S7 Ba1 S7 58.31(11) 2_655 9_655
S7 Ba1 S2 142.80(7) 2_655 .
S7 Ba1 S2 142.80(7) 9_655 .
S7 Ba1 S5 129.80(7) 2_655 .
S7 Ba1 S5 129.80(7) 9_655 .
S2 Ba1 S5 67.07(10) . .
S7 Ba1 S6 81.19(8) 2_655 .
S7 Ba1 S6 81.19(8) 9_655 .
S2 Ba1 S6 124.31(9) . .
S5 Ba1 S6 57.24(10) . .
S7 Ba1 S10 71.22(8) 2_655 3
S7 Ba1 S10 97.95(6) 9_655 3
S2 Ba1 S10 74.76(8) . 3
S5 Ba1 S10 132.25(7) . 3
S6 Ba1 S10 147.47(7) . 3
S7 Ba1 S10 97.95(6) 2_655 7
S7 Ba1 S10 71.22(8) 9_655 7
S2 Ba1 S10 74.76(8) . 7
S5 Ba1 S10 132.25(7) . 7
S6 Ba1 S10 147.47(7) . 7
S10 Ba1 S10 56.37(12) 3 7
S7 Ba1 B3 31.27(10) 2_655 .
S7 Ba1 B3 31.27(10) 9_655 .
S2 Ba1 B3 167.6(2) . .
S5 Ba1 B3 125.3(2) . .
S6 Ba1 B3 68.1(2) . .
S10 Ba1 B3 94.4(2) 3 .
S10 Ba1 B3 94.4(2) 7 .
S7 Ba1 S4 124.00(7) 2_655 12_655
S7 Ba1 S4 70.35(6) 9_655 12_655
S2 Ba1 S4 92.09(5) . 12_655
S5 Ba1 S4 69.67(4) . 12_655
S6 Ba1 S4 69.83(4) . 12_655
S10 Ba1 S4 140.71(7) 3 12_655
S10 Ba1 S4 84.60(7) 7 12_655
B3 Ba1 S4 92.77(10) . 12_655
S7 Ba1 S4 70.35(6) 2_655 2_655
S7 Ba1 S4 124.00(7) 9_655 2_655
S2 Ba1 S4 92.09(5) . 2_655
S5 Ba1 S4 69.67(4) . 2_655
S6 Ba1 S4 69.83(4) . 2_655
S10 Ba1 S4 84.60(7) 3 2_655
S10 Ba1 S4 140.71(7) 7 2_655
B3 Ba1 S4 92.77(10) . 2_655
S4 Ba1 S4 133.55(8) 12_655 2_655
S7 Ba1 Ba1 47.40(4) 2_655 4
S7 Ba1 Ba1 47.40(4) 9_655 4
S2 Ba1 Ba1 116.61(7) . 4
S5 Ba1 Ba1 176.33(7) . 4
S6 Ba1 Ba1 119.09(7) . 4
S10 Ba1 Ba1 50.62(4) 3 4
S10 Ba1 Ba1 50.62(4) 7 4
B3 Ba1 Ba1 51.0(2) . 4
S4 Ba1 Ba1 109.56(4) 12_655 4
S4 Ba1 Ba1 109.56(4) 2_655 4
S7 Ba1 Ba3 166.57(6) 2_655 7_556
S7 Ba1 Ba3 114.30(5) 9_655 7_556
S2 Ba1 Ba3 50.17(5) . 7_556
S5 Ba1 Ba3 44.16(4) . 7_556
S6 Ba1 Ba3 86.64(6) . 7_556
S10 Ba1 Ba3 122.07(6) 3 7_556
S10 Ba1 Ba3 89.25(4) 7 7_556
B3 Ba1 Ba3 137.26(12) . 7_556
S4 Ba1 Ba3 45.14(4) 12_655 7_556
S4 Ba1 Ba3 110.68(4) 2_655 7_556
Ba1 Ba1 Ba3 137.818(11) 4 7_556
S7 Ba2 S9 95.80(4) . 2
S7 Ba2 S6 83.75(8) . 3_665
S9 Ba2 S6 143.13(11) 2 3_665
S7 Ba2 S2 143.82(8) . 2
S9 Ba2 S2 78.60(7) 2 2
S6 Ba2 S2 121.81(8) 3_665 2
S7 Ba2 S1 136.61(12) . .
S9 Ba2 S1 127.59(11) 2 .
S6 Ba2 S1 61.78(12) 3_665 .
S2 Ba2 S1 60.03(12) 2 .
S7 Ba2 S4 72.57(6) . .
S9 Ba2 S4 142.30(9) 2 .
S6 Ba2 S4 72.70(7) 3_665 .
S2 Ba2 S4 90.06(6) 2 .
S1 Ba2 S4 72.49(12) . .
S7 Ba2 S10 73.78(8) . .
S9 Ba2 S10 57.56(9) 2 .
S6 Ba2 S10 152.11(10) 3_665 .
S2 Ba2 S10 73.21(8) 2 .
S1 Ba2 S10 127.02(11) . .
S4 Ba2 S10 84.76(7) . .
S7 Ba2 S8 57.53(10) . 3_665
S9 Ba2 S8 73.12(9) 2 3_665
S6 Ba2 S8 75.84(6) 3_665 3_665
S2 Ba2 S8 146.94(9) 2 3_665
S1 Ba2 S8 128.23(11) . 3_665
S4 Ba2 S8 122.88(9) . 3_665
S10 Ba2 S8 104.43(4) . 3_665
S7 Ba2 S3 138.41(8) . 2
S9 Ba2 S3 72.34(7) 2 2
S6 Ba2 S3 83.66(8) 3_665 2
S2 Ba2 S3 74.34(8) 2 2
S1 Ba2 S3 66.82(13) . 2
S4 Ba2 S3 138.98(6) . 2
S10 Ba2 S3 124.16(7) . 2
S8 Ba2 S3 80.96(9) 3_665 2
S7 Ba2 Sb1' 99.88(11) . .
S9 Ba2 Sb1' 163.07(11) 2 .
S6 Ba2 Sb1' 34.52(12) 3_665 .
S2 Ba2 Sb1' 92.27(12) 2 .
S1 Ba2 Sb1' 37.02(15) . .
S4 Ba2 Sb1' 50.62(11) . .
S10 Ba2 Sb1' 133.55(13) . .
S8 Ba2 Sb1' 110.26(12) 3_665 .
S3 Ba2 Sb1' 91.55(11) 2 .
S7 Ba2 Ba2 47.85(4) . 4
S9 Ba2 Ba2 47.951(11) 2 4
S6 Ba2 Ba2 121.27(6) 3_665 4
S2 Ba2 Ba2 116.82(6) 2 4
S1 Ba2 Ba2 175.53(11) . 4
S4 Ba2 Ba2 111.23(4) . 4
S10 Ba2 Ba2 52.15(4) . 4
S8 Ba2 Ba2 52.282(17) 3_665 4
S3 Ba2 Ba2 109.66(5) 2 4
Sb1' Ba2 Ba2 147.31(10) . 4
S7 Ba2 Ba4 122.81(6) . 3_665
S9 Ba2 Ba4 115.47(7) 2 3_665
S6 Ba2 Ba4 42.45(7) 3_665 3_665
S2 Ba2 Ba4 90.90(6) 2 3_665
S1 Ba2 Ba4 42.55(11) . 3_665
S4 Ba2 Ba4 100.38(4) . 3_665
S10 Ba2 Ba4 163.40(6) . 3_665
S8 Ba2 Ba4 86.15(3) 3_665 3_665
S3 Ba2 Ba4 43.92(4) 2 3_665
Sb1' Ba2 Ba4 49.79(11) . 3_665
Ba2 Ba2 Ba4 136.852(9) 4 3_665
S5 Ba3 S4 76.39(6) 2 6_566
S5 Ba3 S4 76.39(6) 2 3_565
S4 Ba3 S4 84.37(9) 6_566 3_565
S5 Ba3 S1 115.31(14) 2 .
S4 Ba3 S1 137.37(5) 6_566 .
S4 Ba3 S1 137.37(5) 3_565 .
S5 Ba3 S4 137.87(4) 2 4_556
S4 Ba3 S4 70.27(8) 6_566 4_556
S4 Ba3 S4 123.68(7) 3_565 4_556
S1 Ba3 S4 76.57(9) . 4_556
S5 Ba3 S4 137.87(4) 2 .
S4 Ba3 S4 123.68(7) 6_566 .
S4 Ba3 S4 70.27(8) 3_565 .
S1 Ba3 S4 76.57(9) . .
S4 Ba3 S4 83.24(8) 4_556 .
S5 Ba3 S2 66.55(7) 2 2
S4 Ba3 S2 142.22(7) 6_566 2
S4 Ba3 S2 93.60(7) 3_565 2
S1 Ba3 S2 60.06(11) . 2
S4 Ba3 S2 136.43(8) 4_556 2
S4 Ba3 S2 90.28(6) . 2
S5 Ba3 S2 66.55(7) 2 5_556
S4 Ba3 S2 93.60(8) 6_566 5_556
S4 Ba3 S2 142.22(7) 3_565 5_556
S1 Ba3 S2 60.06(11) . 5_556
S4 Ba3 S2 90.28(6) 4_556 5_556
S4 Ba3 S2 136.43(8) . 5_556
S2 Ba3 S2 65.60(11) 2 5_556
S5 Ba3 Sb1 82.67(7) 2 2
S4 Ba3 Sb1 131.83(4) 6_566 2
S4 Ba3 Sb1 131.83(4) 3_565 2
S1 Ba3 Sb1 32.64(12) . 2
S4 Ba3 Sb1 100.82(5) 4_556 2
S4 Ba3 Sb1 100.82(5) . 2
S2 Ba3 Sb1 38.27(6) 2 2
S2 Ba3 Sb1 38.27(6) 5_556 2
S5 Ba3 Sb1' 36.46(14) 2 3_565
S4 Ba3 Sb1' 52.65(8) 6_566 3_565
S4 Ba3 Sb1' 52.65(8) 3_565 3_565
S1 Ba3 Sb1' 151.77(17) . 3_565
S4 Ba3 Sb1' 122.73(9) 4_556 3_565
S4 Ba3 Sb1' 122.73(9) . 3_565
S2 Ba3 Sb1' 96.89(12) 2 3_565
S2 Ba3 Sb1' 96.89(12) 5_556 3_565
Sb1 Ba3 Sb1' 119.13(13) 2 3_565
S5 Ba3 Sb1' 152.95(14) 2 .
S4 Ba3 Sb1' 121.94(9) 6_566 .
S4 Ba3 Sb1' 121.94(9) 3_565 .
S1 Ba3 Sb1' 37.64(16) . .
S4 Ba3 Sb1' 51.84(8) 4_556 .
S4 Ba3 Sb1' 51.84(8) . .
S2 Ba3 Sb1' 91.02(11) 2 .
S2 Ba3 Sb1' 91.02(11) 5_556 .
Sb1 Ba3 Sb1' 70.28(12) 2 .
Sb1' Ba3 Sb1' 170.59(13) 3_565 .
S5 Ba3 Ba3 92.35(7) 2 3_565
S4 Ba3 Ba3 46.18(4) 6_566 3_565
S4 Ba3 Ba3 46.18(4) 3_565 3_565
S1 Ba3 Ba3 152.34(12) . 3_565
S4 Ba3 Ba3 82.86(4) 4_556 3_565
S4 Ba3 Ba3 82.86(4) . 3_565
S2 Ba3 Ba3 139.12(6) 2 3_565
S2 Ba3 Ba3 139.12(6) 5_556 3_565
Sb1 Ba3 Ba3 175.02(3) 2 3_565
Sb1' Ba3 Ba3 55.89(13) 3_565 3_565
Sb1' Ba3 Ba3 114.70(12) . 3_565
S6 Ba4 S6 65.17(15) . 4_556
S6 Ba4 S1 66.14(10) . 2_655
S6 Ba4 S1 66.14(10) 4_556 2_655
S6 Ba4 S1 66.14(10) . 9_656
S6 Ba4 S1 66.14(10) 4_556 9_656
S1 Ba4 S1 122.6(2) 2_655 9_656
S6 Ba4 S3 137.92(7) . 5_656
S6 Ba4 S3 90.02(7) 4_556 5_656
S1 Ba4 S3 135.78(5) 2_655 5_656
S1 Ba4 S3 72.93(10) 9_656 5_656
S6 Ba4 S3 90.02(7) . 3_655
S6 Ba4 S3 137.92(7) 4_556 3_655
S1 Ba4 S3 72.93(10) 2_655 3_655
S1 Ba4 S3 135.78(5) 9_656 3_655
S3 Ba4 S3 127.71(9) 5_656 3_655
S6 Ba4 S3 137.92(7) . 6_656
S6 Ba4 S3 90.02(7) 4_556 6_656
S1 Ba4 S3 72.93(10) 2_655 6_656
S1 Ba4 S3 135.78(5) 9_656 6_656
S3 Ba4 S3 70.31(11) 5_656 6_656
S3 Ba4 S3 87.05(8) 3_655 6_656
S6 Ba4 S3 90.02(7) . 2_655
S6 Ba4 S3 137.92(7) 4_556 2_655
S1 Ba4 S3 135.78(5) 2_655 2_655
S1 Ba4 S3 72.93(10) 9_656 2_655
S3 Ba4 S3 87.05(8) 5_656 2_655
S3 Ba4 S3 70.31(11) 3_655 2_655
S3 Ba4 S3 127.71(9) 6_656 2_655
S6 Ba4 B1 32.59(7) . 3
S6 Ba4 B1 32.59(7) 4_556 3
S1 Ba4 B1 61.30(12) 2_655 3
S1 Ba4 B1 61.30(12) 9_656 3
S3 Ba4 B1 116.15(5) 5_656 3
S3 Ba4 B1 116.15(5) 3_655 3
S3 Ba4 B1 116.15(5) 6_656 3
S3 Ba4 B1 116.15(5) 2_655 3
S6 Ba4 Sb1' 37.95(9) . 2_655
S6 Ba4 Sb1' 37.95(9) 4_556 2_655
S1 Ba4 Sb1' 40.68(18) 2_655 2_655
S1 Ba4 Sb1' 81.93(18) 9_656 2_655
S3 Ba4 Sb1' 127.97(8) 5_656 2_655
S3 Ba4 Sb1' 102.10(11) 3_655 2_655
S3 Ba4 Sb1' 102.10(11) 6_656 2_655
S3 Ba4 Sb1' 127.97(8) 2_655 2_655
B1 Ba4 Sb1' 20.63(13) 3 2_655
S6 Ba4 Sb1' 37.95(9) . 9_656
S6 Ba4 Sb1' 37.95(9) 4_556 9_656
S1 Ba4 Sb1' 81.93(18) 2_655 9_656
S1 Ba4 Sb1' 40.68(18) 9_656 9_656
S3 Ba4 Sb1' 102.10(11) 5_656 9_656
S3 Ba4 Sb1' 127.97(8) 3_655 9_656
S3 Ba4 Sb1' 127.97(8) 6_656 9_656
S3 Ba4 Sb1' 102.10(11) 2_655 9_656
B1 Ba4 Sb1' 20.63(13) 3 9_656
Sb1' Ba4 Sb1' 41.3(3) 2_655 9_656
S6 Ba4 Sb1 91.861(16) . 2_655
S6 Ba4 Sb1 91.861(16) 4_556 2_655
S1 Ba4 Sb1 153.51(13) 2_655 2_655
S1 Ba4 Sb1 30.90(12) 9_656 2_655
S3 Ba4 Sb1 53.67(6) 5_656 2_655
S3 Ba4 Sb1 123.94(6) 3_655 2_655
S3 Ba4 Sb1 123.94(6) 6_656 2_655
S3 Ba4 Sb1 53.67(6) 2_655 2_655
B1 Ba4 Sb1 92.209(19) 3 2_655
Sb1' Ba4 Sb1 112.84(13) 2_655 2_655
Sb1' Ba4 Sb1 71.58(13) 9_656 2_655
Sb1' B1 Sb1' 174(2) 3_565 8_566
Sb1' B1 S5 93.0(10) 3_565 2
Sb1' B1 S5 93.0(10) 8_566 2
Sb1' B1 S6 88.6(5) 3_565 5_556
Sb1' B1 S6 88.6(5) 8_566 5_556
S5 B1 S6 117.5(6) 2 5_556
Sb1' B1 S6 88.6(5) 3_565 2
Sb1' B1 S6 88.6(5) 8_566 2
S5 B1 S6 117.5(6) 2 2
S6 B1 S6 125.0(12) 5_556 2
Sb1' B1 Ba4 87.0(10) 3_565 2
Sb1' B1 Ba4 87.0(10) 8_566 2
S5 B1 Ba4 180.000(1) 2 2
S6 B1 Ba4 62.5(6) 5_556 2
S6 B1 Ba4 62.5(6) 2 2
S10 B2 S10 129.4(11) 7 3
S10 B2 S9 115.3(5) 7 .
S10 B2 S9 115.3(5) 3 .
S7 B3 S7 119.3(12) 2_655 9_655
S7 B3 S8 120.3(6) 2_655 .
S7 B3 S8 120.3(6) 9_655 .
S7 B3 Ba1 66.9(5) 2_655 4
S7 B3 Ba1 66.9(5) 9_655 4
S8 B3 Ba1 141.0(2) . 4
S7 B3 Ba1 66.9(5) 2_655 .
S7 B3 Ba1 66.9(5) 9_655 .
S8 B3 Ba1 141.0(2) . .
Ba1 B3 Ba1 77.9(5) 4 .
B1 Sb1' S6 56.6(5) 2_665 3_665
B1 Sb1' S6 56.6(5) 2_665 6_666
S6 Sb1' S6 95.6(3) 3_665 6_666
B1 Sb1' S5 53.1(10) 2_665 3_665
S6 Sb1' S5 88.7(3) 3_665 3_665
S6 Sb1' S5 88.7(3) 6_666 3_665
B1 Sb1' S1 129.8(11) 2_665 .
S6 Sb1' S1 93.2(3) 3_665 .
S6 Sb1' S1 93.2(3) 6_666 .
S5 Sb1' S1 177.2(4) 3_665 .
B1 Sb1' Sb1' 3.0(10) 2_665 7_556
S6 Sb1' Sb1' 55.25(19) 3_665 7_556
S6 Sb1' Sb1' 55.25(19) 6_666 7_556
S5 Sb1' Sb1' 56.1(2) 3_665 7_556
S1 Sb1' Sb1' 126.7(2) . 7_556
B1 Sb1' Ba4 72.4(10) 2_665 3_665
S6 Sb1' Ba4 57.74(19) 3_665 3_665
S6 Sb1' Ba4 57.74(19) 6_666 3_665
S5 Sb1' Ba4 125.4(3) 3_665 3_665
S1 Sb1' Ba4 57.4(2) . 3_665
Sb1' Sb1' Ba4 69.37(13) 7_556 3_665
B1 Sb1' Ba3 106.2(11) 2_665 2_665
S6 Sb1' Ba3 121.6(2) 3_665 2_665
S6 Sb1' Ba3 121.6(2) 6_666 2_665
S5 Sb1' Ba3 53.18(16) 3_665 2_665
S1 Sb1' Ba3 124.0(3) . 2_665
Sb1' Sb1' Ba3 109.25(12) 7_556 2_665
Ba4 Sb1' Ba3 178.6(3) 3_665 2_665
B1 Sb1' Ba3 175.7(11) 2_665 .
S6 Sb1' Ba3 125.3(2) 3_665 .
S6 Sb1' Ba3 125.3(2) 6_666 .
S5 Sb1' Ba3 122.6(3) 3_665 .
S1 Sb1' Ba3 54.6(2) . .
Sb1' Sb1' Ba3 178.66(11) 7_556 .
Ba4 Sb1' Ba3 112.0(2) 3_665 .
Ba3 Sb1' Ba3 69.41(13) 2_665 .
B1 Sb1' Ba2 110.9(5) 2_665 .
S6 Sb1' Ba2 54.34(11) 3_665 .
S6 Sb1' Ba2 131.6(3) 6_666 .
S5 Sb1' Ba2 122.58(10) 3_665 .
S1 Sb1' Ba2 57.33(10) . .
Sb1' Sb1' Ba2 109.58(11) 7_556 .
Ba4 Sb1' Ba2 73.84(12) 3_665 .
Ba3 Sb1' Ba2 106.82(13) 2_665 .
Ba3 Sb1' Ba2 71.03(12) . .
B1 Sb1' Ba2 110.9(5) 2_665 4_556
S6 Sb1' Ba2 131.6(3) 3_665 4_556
S6 Sb1' Ba2 54.34(11) 6_666 4_556
S5 Sb1' Ba2 122.58(10) 3_665 4_556
S1 Sb1' Ba2 57.33(10) . 4_556
Sb1' Sb1' Ba2 109.58(11) 7_556 4_556
Ba4 Sb1' Ba2 73.84(12) 3_665 4_556
Ba3 Sb1' Ba2 106.82(13) 2_665 4_556
Ba3 Sb1' Ba2 71.03(12) . 4_556
Ba2 Sb1' Ba2 114.6(2) . 4_556
S1 Sb1 S1 164.4(4) 3 7_556
S1 Sb1 S2 94.99(11) 3 4_556
S1 Sb1 S2 94.99(11) 7_556 4_556
S1 Sb1 S2 94.99(11) 3 .
S1 Sb1 S2 94.99(11) 7_556 .
S2 Sb1 S2 100.30(18) 4_556 .
S1 Sb1 Ba3 139.43(18) 3 7_556
S1 Sb1 Ba3 56.19(18) 7_556 7_556
S2 Sb1 Ba3 61.38(6) 4_556 7_556
S2 Sb1 Ba3 61.38(6) . 7_556
S1 Sb1 Ba3 56.19(18) 3 3
S1 Sb1 Ba3 139.43(18) 7_556 3
S2 Sb1 Ba3 61.38(6) 4_556 3
S2 Sb1 Ba3 61.38(6) . 3
Ba3 Sb1 Ba3 83.24(4) 7_556 3
S1 Sb1 Ba4 49.98(18) 3 2_545
S1 Sb1 Ba4 114.40(18) 7_556 2_545
S2 Sb1 Ba4 122.83(7) 4_556 2_545
S2 Sb1 Ba4 122.83(7) . 2_545
Ba3 Sb1 Ba4 170.59(3) 7_556 2_545
Ba3 Sb1 Ba4 106.17(2) 3 2_545
S1 Sb1 Ba4 114.40(18) 3 3_665
S1 Sb1 Ba4 49.98(18) 7_556 3_665
S2 Sb1 Ba4 122.83(7) 4_556 3_665
S2 Sb1 Ba4 122.83(7) . 3_665
Ba3 Sb1 Ba4 106.17(2) 7_556 3_665
Ba3 Sb1 Ba4 170.59(3) 3 3_665
Ba4 Sb1 Ba4 64.42(4) 2_545 3_665
S3 Sb2 S3 97.19(10) 2 .
S3 Sb2 S3 97.19(10) 2 3
S3 Sb2 S3 97.19(10) . 3
S4 Sb3 S4 97.47(7) 3_565 2_665
S4 Sb3 S4 97.47(7) 3_565 .
S4 Sb3 S4 97.47(7) 2_665 .
Sb1 S1 Sb1' 178.9(4) 2 .
Sb1 S1 Ba4 99.1(2) 2 3_665
Sb1' S1 Ba4 81.9(3) . 3_665
Sb1 S1 Ba3 91.2(2) 2 .
Sb1' S1 Ba3 87.8(3) . .
Ba4 S1 Ba3 169.7(2) 3_665 .
Sb1 S1 Ba2 94.33(11) 2 4_556
Sb1' S1 Ba2 85.65(11) . 4_556
Ba4 S1 Ba2 90.41(11) 3_665 4_556
Ba3 S1 Ba2 88.80(11) . 4_556
Sb1 S1 Ba2 94.33(11) 2 .
Sb1' S1 Ba2 85.65(11) . .
Ba4 S1 Ba2 90.41(11) 3_665 .
Ba3 S1 Ba2 88.80(11) . .
Ba2 S1 Ba2 171.1(2) 4_556 .
Sb1 S2 Ba1 156.46(15) . .
Sb1 S2 Ba2 89.73(9) . 3
Ba1 S2 Ba2 106.73(8) . 3
Sb1 S2 Ba2 89.73(9) . 10
Ba1 S2 Ba2 106.73(8) . 10
Ba2 S2 Ba2 89.57(9) 3 10
Sb1 S2 Ba3 80.35(8) . 7_556
Ba1 S2 Ba3 84.04(8) . 7_556
Ba2 S2 Ba3 169.16(12) 3 7_556
Ba2 S2 Ba3 86.056(19) 10 7_556
Sb1 S2 Ba3 80.35(8) . 3
Ba1 S2 Ba3 84.04(8) . 3
Ba2 S2 Ba3 86.056(19) 3 3
Ba2 S2 Ba3 169.16(12) 10 3
Ba3 S2 Ba3 96.48(9) 7_556 3
Sb2 S3 Ba4 95.92(8) . 3_665
Sb2 S3 Ba4 95.92(8) . 2_545
Ba4 S3 Ba4 84.06(8) 3_665 2_545
Sb2 S3 Ba2 113.51(8) . 10
Ba4 S3 Ba2 87.75(3) 3_665 10
Ba4 S3 Ba2 150.13(10) 2_545 10
Sb2 S3 Ba2 113.51(8) . 3
Ba4 S3 Ba2 150.13(10) 3_665 3
Ba4 S3 Ba2 87.75(3) 2_545 3
Ba2 S3 Ba2 85.19(7) 10 3
Sb3 S4 Ba3 96.41(7) . 2_665
Sb3 S4 Ba3 95.52(8) . .
Ba3 S4 Ba3 88.29(6) 2_665 .
Sb3 S4 Ba2 114.13(8) . .
Ba3 S4 Ba2 149.45(8) 2_665 .
Ba3 S4 Ba2 88.69(6) . .
Sb3 S4 Ba1 111.91(8) . 3_665
Ba3 S4 Ba1 83.74(6) 2_665 3_665
Ba3 S4 Ba1 152.09(8) . 3_665
Ba2 S4 Ba1 84.85(5) . 3_665
B1 S5 Sb1' 33.9(2) 3 9_656
B1 S5 Sb1' 33.9(2) 3 2_655
Sb1' S5 Sb1' 67.9(4) 9_656 2_655
B1 S5 Ba3 124.29(7) 3 3
Sb1' S5 Ba3 158.2(2) 9_656 3
Sb1' S5 Ba3 90.36(19) 2_655 3
B1 S5 Ba3 124.29(7) 3 7_556
Sb1' S5 Ba3 90.36(19) 9_656 7_556
Sb1' S5 Ba3 158.2(2) 2_655 7_556
Ba3 S5 Ba3 111.42(13) 3 7_556
B1 S5 Ba1 93.67(7) 3 .
Sb1' S5 Ba1 93.05(6) 9_656 .
Sb1' S5 Ba1 93.05(6) 2_655 .
Ba3 S5 Ba1 87.93(4) 3 .
Ba3 S5 Ba1 87.93(4) 7_556 .
B1 S5 Ba1 93.67(7) 3 4_556
Sb1' S5 Ba1 93.05(6) 9_656 4_556
Sb1' S5 Ba1 93.05(6) 2_655 4_556
Ba3 S5 Ba1 87.93(4) 3 4_556
Ba3 S5 Ba1 87.93(4) 7_556 4_556
Ba1 S5 Ba1 172.66(15) . 4_556
B1 S6 Sb1' 34.8(2) 3 9_656
B1 S6 Sb1' 34.8(2) 3 2_655
Sb1' S6 Sb1' 69.5(4) 9_656 2_655
B1 S6 Ba4 84.9(6) 3 .
Sb1' S6 Ba4 84.3(2) 9_656 .
Sb1' S6 Ba4 84.3(2) 2_655 .
B1 S6 Ba2 125.91(6) 3 2_655
Sb1' S6 Ba2 160.6(2) 9_656 2_655
Sb1' S6 Ba2 91.14(18) 2_655 2_655
Ba4 S6 Ba2 92.84(9) . 2_655
B1 S6 Ba2 125.91(6) 3 12_655
Sb1' S6 Ba2 91.14(18) 9_656 12_655
Sb1' S6 Ba2 160.6(2) 2_655 12_655
Ba4 S6 Ba2 92.84(9) . 12_655
Ba2 S6 Ba2 108.18(11) 2_655 12_655
B1 S6 Ba1 91.6(6) 3 .
Sb1' S6 Ba1 92.8(2) 9_656 .
Sb1' S6 Ba1 92.8(2) 2_655 .
Ba4 S6 Ba1 176.50(14) . .
Ba2 S6 Ba1 89.21(8) 2_655 .
Ba2 S6 Ba1 89.21(8) 12_655 .
B3 S7 Ba2 87.9(5) 3_665 4
B3 S7 Ba2 87.9(5) 3_665 .
Ba2 S7 Ba2 84.31(8) 4 .
B3 S7 Ba1 81.8(5) 3_665 3_665
Ba2 S7 Ba1 169.74(12) 4 3_665
Ba2 S7 Ba1 94.33(2) . 3_665
B3 S7 Ba1 81.8(5) 3_665 6_665
Ba2 S7 Ba1 94.33(2) 4 6_665
Ba2 S7 Ba1 169.74(12) . 6_665
Ba1 S7 Ba1 85.19(8) 3_665 6_665
B3 S8 Ba2 78.10(8) . 5_655
B3 S8 Ba2 78.10(8) . 12_655
Ba2 S8 Ba2 156.20(17) 5_655 12_655
B3 S8 Ba2 78.10(8) . 2_655
Ba2 S8 Ba2 75.44(3) 5_655 2_655
Ba2 S8 Ba2 99.58(4) 12_655 2_655
B3 S8 Ba2 78.10(8) . 9_655
Ba2 S8 Ba2 99.58(4) 5_655 9_655
Ba2 S8 Ba2 75.44(3) 12_655 9_655
Ba2 S8 Ba2 156.20(17) 2_655 9_655
B2 S9 Ba2 87.65(8) . 10
B2 S9 Ba2 87.65(8) . 6
Ba2 S9 Ba2 175.30(17) 10 6
B2 S9 Ba2 87.65(8) . 3
Ba2 S9 Ba2 95.71(2) 10 3
Ba2 S9 Ba2 84.10(2) 6 3
B2 S9 Ba2 87.65(8) . 7
Ba2 S9 Ba2 84.10(2) 10 7
Ba2 S9 Ba2 95.71(2) 6 7
Ba2 S9 Ba2 175.30(17) 3 7
B2 S10 Ba1 80.5(4) 2 5
B2 S10 Ba1 80.5(4) 2 2
Ba1 S10 Ba1 78.77(8) 5 2
B2 S10 Ba2 82.3(4) 2 4
Ba1 S10 Ba2 100.13(3) 5 4
Ba1 S10 Ba2 162.67(12) 2 4
B2 S10 Ba2 82.3(4) 2 .
Ba1 S10 Ba2 162.67(12) 5 .
Ba1 S10 Ba2 100.13(3) 2 .
Ba2 S10 Ba2 75.70(8) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S7 3.179(2) 2_655
Ba1 S7 3.179(2) 9_655
Ba1 S2 3.210(4) .
Ba1 S5 3.3074(9) .
Ba1 S6 3.350(4) .
Ba1 S10 3.391(3) 3
Ba1 S10 3.391(3) 7
Ba1 B3 3.421(17) .
Ba1 S4 3.488(2) 12_655
Ba1 S4 3.488(2) 2_655
Ba1 Ba1 4.3028(16) 4
Ba1 Ba3 4.4542(8) 7_556
Ba2 S7 3.129(2) .
Ba2 S6 3.236(2) 3_665
Ba2 S2 3.300(3) 2
Ba2 S1 3.3622(8) .
Ba2 S4 3.367(2) .
Ba2 S10 3.422(3) .
Ba2 S3 3.435(2) 2
Ba2 Sb1' 3.983(5) .
Ba2 Ba2 4.1999(11) 4
Ba2 Ba4 4.5944(7) 3_665
Ba3 S5 3.105(2) 2
Ba3 S4 3.176(2) 6_566
Ba3 S4 3.176(2) 3_565
Ba3 S1 3.210(7) .
Ba3 S4 3.212(2) 4_556
Ba3 S4 3.212(2) .
Ba3 S2 3.439(3) 2
Ba3 S2 3.439(3) 5_556
Ba3 Sb1 3.8624(14) 2
Ba3 Sb1' 3.879(8) 3_565
Ba3 Sb1' 3.935(8) .
Ba3 Ba3 4.4491(15) 3_565
Ba4 S6 3.105(4) .
Ba4 S6 3.105(4) 4_556
Ba4 S1 3.107(6) 2_655
Ba4 S1 3.107(6) 9_656
Ba4 S3 3.189(2) 5_656
Ba4 S3 3.189(2) 3_655
Ba4 S3 3.189(2) 6_656
Ba4 S3 3.189(2) 2_655
Ba4 B1 3.49(2) 3
Ba4 Sb1' 3.653(8) 2_655
Ba4 Sb1' 3.653(8) 9_656
Ba4 Sb1 4.0059(13) 2_655
B1 Sb1' 1.289(8) 3_565
B1 Sb1' 1.289(8) 8_566
B1 S5 1.84(2) 2
B1 S6 1.885(11) 5_556
B1 S6 1.885(11) 2
B1 Ba4 3.49(2) 2
B2 S10 1.772(8) 7
B2 S10 1.772(8) 3
B2 S9 1.975(18) .
B3 S7 1.794(11) 2_655
B3 S7 1.794(11) 9_655
B3 S8 1.86(2) .
B3 Ba1 3.421(17) 4
Sb1' B1 1.289(8) 2_665
Sb1' S6 2.258(6) 3_665
Sb1' S6 2.258(6) 6_666
Sb1' S5 2.305(9) 3_665
Sb1' S1 2.405(11) .
Sb1' Sb1' 2.574(16) 7_556
Sb1' Ba4 3.653(8) 3_665
Sb1' Ba3 3.879(8) 2_665
Sb1' Ba2 3.983(5) 4_556
Sb1 S1 2.084(6) 3
Sb1 S1 2.084(6) 7_556
Sb1 S2 2.427(4) 4_556
Sb1 S2 2.427(4) .
Sb1 Ba3 3.8624(14) 7_556
Sb1 Ba3 3.8624(14) 3
Sb1 Ba4 4.0059(13) 2_545
Sb1 Ba4 4.0059(13) 3_665
Sb2 S3 2.448(3) 2
Sb2 S3 2.448(3) .
Sb2 S3 2.448(3) 3
Sb3 S4 2.446(2) 3_565
Sb3 S4 2.446(2) 2_665
Sb3 S4 2.446(2) .
S1 Sb1 2.084(6) 2
S1 Ba4 3.107(6) 3_665
S1 Ba2 3.3622(8) 4_556
S2 Ba2 3.300(3) 3
S2 Ba2 3.300(3) 10
S2 Ba3 3.439(3) 7_556
S2 Ba3 3.439(3) 3
S3 Ba4 3.189(2) 3_665
S3 Ba4 3.189(2) 2_545
S3 Ba2 3.435(2) 10
S3 Ba2 3.435(2) 3
S4 Ba3 3.176(2) 2_665
S4 Ba1 3.488(2) 3_665
S5 B1 1.84(2) 3
S5 Sb1' 2.305(9) 9_656
S5 Sb1' 2.305(9) 2_655
S5 Ba3 3.105(2) 3
S5 Ba3 3.105(2) 7_556
S5 Ba1 3.3074(8) 4_556
S6 B1 1.885(11) 3
S6 Sb1' 2.258(6) 9_656
S6 Sb1' 2.258(6) 2_655
S6 Ba2 3.236(2) 2_655
S6 Ba2 3.236(2) 12_655
S7 B3 1.794(11) 3_665
S7 Ba2 3.129(2) 4
S7 Ba1 3.179(2) 3_665
S7 Ba1 3.179(2) 6_665
S8 Ba2 3.4326(12) 5_655
S8 Ba2 3.4326(12) 12_655
S8 Ba2 3.4326(12) 2_655
S8 Ba2 3.4326(12) 9_655
S9 Ba2 3.1354(6) 10
S9 Ba2 3.1354(6) 6
S9 Ba2 3.1354(6) 3
S9 Ba2 3.1354(6) 7
S10 B2 1.772(8) 2
S10 Ba1 3.391(3) 5
S10 Ba1 3.391(3) 2
S10 Ba2 3.422(3) 4
