#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:03:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179465 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/62/4336252.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_4336252
loop_
_publ_author_name
'Tarun K. Bera'
'Ratnasabapathy G. Iyer'
'Christos D. Malliakas'
'Mercouri G. Kanatzidis'
_publ_section_title
;
 Crystalline and Glassy Phases in the Cs/Bi/As/S System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11370
_journal_page_last               11376
_journal_paper_doi               10.1021/ic4016542
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'As2 Bi Cs3 S8'
_chemical_formula_weight         1014.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   'no H atoms'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.665(3)
_cell_length_b                   7.152(2)
_cell_length_c                   25.365(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1753.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17085
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    20.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    3.842
_exptl_crystal_F_000             1768
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.00019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.332
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+5.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1650
_reflns_number_total             2285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4016542_si_002_2.cif
_cod_data_source_block           rg0x
_cod_database_code               4336252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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
Bi1 Bi -0.08714(5) -0.18119(7) 0.94667(2) 0.02392(14) Uani 0.50 1 d P
Cs1 Cs 0.25618(7) -0.2500 0.81722(3) 0.0469(2) Uani 1 2 d S
Cs2 Cs 0.53260(8) -0.7500 0.93252(3) 0.0465(2) Uani 1 2 d S
Cs3 Cs 0.38456(6) 0.2500 0.71851(2) 0.03032(17) Uani 1 2 d S
As1 As 0.12690(12) -0.70977(19) 0.91526(5) 0.0202(5) Uani 0.50 1 d P
As2 As 0.17249(9) -0.2500 0.65665(4) 0.0211(2) Uani 1 2 d S
S1 S 0.08512(19) -0.0035(3) 0.68891(8) 0.0381(5) Uani 1 1 d .
S2 S -0.1022(3) -0.2500 0.83660(11) 0.0359(7) Uani 1 2 d S
S3 S -0.3573(3) -0.2500 0.93014(11) 0.0409(8) Uani 1 2 d S
S4 S -0.1007(3) -0.6735(5) 0.91963(14) 0.0269(8) Uani 0.50 1 d P
S5 S 0.2074(3) -0.7500 0.83818(11) 0.0390(7) Uani 1 2 d S
S6 S 0.1866(3) -0.9973(4) 0.95758(9) 0.0613(8) 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
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
Bi1 Bi1 S4 164.60(8) 7 7
Bi1 Bi1 S3 79.460(17) 7 .
S4 Bi1 S3 95.02(8) 7 .
Bi1 Bi1 S2 80.007(15) 7 .
S4 Bi1 S2 84.74(8) 7 .
S3 Bi1 S2 76.43(8) . .
Bi1 Bi1 S6 116.06(6) 7 5_547
S4 Bi1 S6 77.17(10) 7 5_547
S3 Bi1 S6 83.67(7) . 5_547
S2 Bi1 S6 151.75(7) . 5_547
Bi1 Bi1 S6 116.30(7) 7 1_565
S4 Bi1 S6 68.98(10) 7 1_565
S3 Bi1 S6 163.96(7) . 1_565
S2 Bi1 S6 102.37(7) . 1_565
S6 Bi1 S6 91.27(7) 5_547 1_565
Bi1 Bi1 Cs1 83.974(7) 7 .
S4 Bi1 Cs1 87.36(8) 7 .
S3 Bi1 Cs1 123.92(6) . .
S2 Bi1 Cs1 47.93(5) . .
S6 Bi1 Cs1 149.77(5) 5_547 .
S6 Bi1 Cs1 58.76(5) 1_565 .
S2 Cs1 S1 150.59(4) . 4_546
S2 Cs1 S1 150.59(4) . 6_657
S1 Cs1 S1 57.95(7) 4_546 6_657
S2 Cs1 S5 81.46(4) . .
S1 Cs1 S5 69.15(6) 4_546 .
S1 Cs1 S5 126.47(6) 6_657 .
S2 Cs1 S5 81.46(4) . 1_565
S1 Cs1 S5 126.47(6) 4_546 1_565
S1 Cs1 S5 69.15(5) 6_657 1_565
S5 Cs1 S5 157.53(8) . 1_565
S2 Cs1 S1 73.08(5) . .
S1 Cs1 S1 122.19(4) 4_546 .
S1 Cs1 S1 96.39(5) 6_657 .
S5 Cs1 S1 119.40(6) . .
S5 Cs1 S1 68.76(5) 1_565 .
S2 Cs1 S1 73.08(5) . 7
S1 Cs1 S1 96.39(5) 4_546 7
S1 Cs1 S1 122.19(4) 6_657 7
S5 Cs1 S1 68.77(5) . 7
S5 Cs1 S1 119.39(6) 1_565 7
S1 Cs1 S1 51.55(6) . 7
S2 Cs1 S6 73.26(5) . 7_545
S1 Cs1 S6 88.09(5) 4_546 7_545
S1 Cs1 S6 113.52(5) 6_657 7_545
S5 Cs1 S6 54.02(6) . 7_545
S5 Cs1 S6 106.74(6) 1_565 7_545
S1 Cs1 S6 146.33(5) . 7_545
S1 Cs1 S6 116.37(6) 7 7_545
S2 Cs1 S6 73.26(5) . 1_565
S1 Cs1 S6 113.52(5) 4_546 1_565
S1 Cs1 S6 88.09(5) 6_657 1_565
S5 Cs1 S6 106.74(6) . 1_565
S5 Cs1 S6 54.03(6) 1_565 1_565
S1 Cs1 S6 116.37(5) . 1_565
S1 Cs1 S6 146.33(5) 7 1_565
S6 Cs1 S6 53.01(8) 7_545 1_565
S2 Cs1 As2 162.57(6) . 6_657
S1 Cs1 As2 31.22(3) 4_546 6_657
S1 Cs1 As2 31.22(3) 6_657 6_657
S5 Cs1 As2 95.96(4) . 6_657
S5 Cs1 As2 95.96(5) 1_565 6_657
S1 Cs1 As2 122.20(3) . 6_657
S1 Cs1 As2 122.20(3) 7 6_657
S6 Cs1 As2 91.21(4) 7_545 6_657
S6 Cs1 As2 91.21(4) 1_565 6_657
S2 Cs1 S2 117.41(6) . 6_657
S1 Cs1 S2 70.75(5) 4_546 6_657
S1 Cs1 S2 70.75(5) 6_657 6_657
S5 Cs1 S2 100.39(4) . 6_657
S5 Cs1 S2 100.39(4) 1_565 6_657
S1 Cs1 S2 51.50(4) . 6_657
S1 Cs1 S2 51.50(4) 7 6_657
S6 Cs1 S2 152.22(4) 7_545 6_657
S6 Cs1 S2 152.22(4) 1_565 6_657
As2 Cs1 S2 80.02(4) 6_657 6_657
S2 Cs1 As2 86.84(5) . .
S1 Cs1 As2 97.37(4) 4_546 .
S1 Cs1 As2 97.37(4) 6_657 .
S5 Cs1 As2 96.77(5) . .
S5 Cs1 As2 96.77(5) 1_565 .
S1 Cs1 As2 29.90(3) . .
S1 Cs1 As2 29.90(3) 7 .
S6 Cs1 As2 146.11(5) 7_545 .
S6 Cs1 As2 146.11(5) 1_565 .
As2 Cs1 As2 110.59(2) 6_657 .
S2 Cs1 As2 30.57(4) 6_657 .
S4 Cs2 S4 17.46(11) 7_645 1_655
S4 Cs2 S1 73.02(7) 7_645 6_647
S4 Cs2 S1 81.97(6) 1_655 6_647
S4 Cs2 S1 81.97(7) 7_645 4_546
S4 Cs2 S1 73.02(7) 1_655 4_546
S1 Cs2 S1 60.29(7) 6_647 4_546
S4 Cs2 S3 64.69(7) 7_645 1_645
S4 Cs2 S3 82.15(7) 1_655 1_645
S1 Cs2 S3 57.64(5) 6_647 1_645
S1 Cs2 S3 115.30(6) 4_546 1_645
S4 Cs2 S3 82.15(7) 7_645 1_655
S4 Cs2 S3 64.68(7) 1_655 1_655
S1 Cs2 S3 115.30(6) 6_647 1_655
S1 Cs2 S3 57.64(5) 4_546 1_655
S3 Cs2 S3 146.81(8) 1_645 1_655
S4 Cs2 S6 143.42(7) 7_645 .
S4 Cs2 S6 160.57(8) 1_655 .
S1 Cs2 S6 91.86(6) 6_647 .
S1 Cs2 S6 119.70(5) 4_546 .
S3 Cs2 S6 79.01(7) 1_645 .
S3 Cs2 S6 133.88(6) 1_655 .
S4 Cs2 S6 160.57(8) 7_645 7_545
S4 Cs2 S6 143.42(8) 1_655 7_545
S1 Cs2 S6 119.70(5) 6_647 7_545
S1 Cs2 S6 91.86(5) 4_546 7_545
S3 Cs2 S6 133.88(6) 1_645 7_545
S3 Cs2 S6 79.01(6) 1_655 7_545
S6 Cs2 S6 54.91(10) . 7_545
S4 Cs2 S3 120.80(7) 7_645 5_547
S4 Cs2 S3 120.80(7) 1_655 5_547
S1 Cs2 S3 145.98(4) 6_647 5_547
S1 Cs2 S3 145.98(4) 4_546 5_547
S3 Cs2 S3 98.01(4) 1_645 5_547
S3 Cs2 S3 98.01(4) 1_655 5_547
S6 Cs2 S3 57.98(5) . 5_547
S6 Cs2 S3 57.98(5) 7_545 5_547
S4 Cs2 S5 136.72(7) 7_645 .
S4 Cs2 S5 136.72(7) 1_655 .
S1 Cs2 S5 66.11(5) 6_647 .
S1 Cs2 S5 66.11(5) 4_546 .
S3 Cs2 S5 102.53(4) 1_645 .
S3 Cs2 S5 102.53(4) 1_655 .
S6 Cs2 S5 53.61(5) . .
S6 Cs2 S5 53.61(5) 7_545 .
S3 Cs2 S5 101.35(6) 5_547 .
S4 Cs2 As1 167.57(7) 7_645 .
S4 Cs2 As1 162.64(6) 1_655 .
S1 Cs2 As1 94.67(4) 6_647 .
S1 Cs2 As1 90.48(4) 4_546 .
S3 Cs2 As1 110.52(5) 1_645 .
S3 Cs2 As1 102.19(5) 1_655 .
S6 Cs2 As1 35.69(5) . .
S6 Cs2 As1 28.44(5) 7_545 .
S3 Cs2 As1 70.49(5) 5_547 .
S5 Cs2 As1 31.17(4) . .
S4 Cs2 As1 162.64(6) 7_645 7_545
S4 Cs2 As1 167.56(7) 1_655 7_545
S1 Cs2 As1 90.48(4) 6_647 7_545
S1 Cs2 As1 94.67(4) 4_546 7_545
S3 Cs2 As1 102.19(5) 1_645 7_545
S3 Cs2 As1 110.52(4) 1_655 7_545
S6 Cs2 As1 28.45(5) . 7_545
S6 Cs2 As1 35.69(5) 7_545 7_545
S3 Cs2 As1 70.49(5) 5_547 7_545
S5 Cs2 As1 31.16(4) . 7_545
As1 Cs2 As1 8.34(4) . 7_545
S5 Cs3 S5 144.16(6) 6_667 1_565
S5 Cs3 S1 131.45(5) 6_667 .
S5 Cs3 S1 77.31(6) 1_565 .
S5 Cs3 S1 131.44(5) 6_667 7_565
S5 Cs3 S1 77.31(6) 1_565 7_565
S1 Cs3 S1 62.46(7) . 7_565
S5 Cs3 S1 77.32(5) 6_667 6_657
S5 Cs3 S1 72.04(6) 1_565 6_657
S1 Cs3 S1 109.25(6) . 6_657
S1 Cs3 S1 149.35(4) 7_565 6_657
S5 Cs3 S1 77.32(6) 6_667 4_556
S5 Cs3 S1 72.04(6) 1_565 4_556
S1 Cs3 S1 149.35(4) . 4_556
S1 Cs3 S1 109.25(6) 7_565 4_556
S1 Cs3 S1 61.54(7) 6_657 4_556
S5 Cs3 S4 63.28(7) 6_667 4_546
S5 Cs3 S4 151.60(7) 1_565 4_546
S1 Cs3 S4 75.02(6) . 4_546
S1 Cs3 S4 84.33(7) 7_565 4_546
S1 Cs3 S4 123.59(7) 6_657 4_546
S1 Cs3 S4 135.31(7) 4_556 4_546
S5 Cs3 S4 63.28(7) 6_667 6_667
S5 Cs3 S4 151.60(7) 1_565 6_667
S1 Cs3 S4 84.33(7) . 6_667
S1 Cs3 S4 75.02(6) 7_565 6_667
S1 Cs3 S4 135.31(7) 6_657 6_667
S1 Cs3 S4 123.59(7) 4_556 6_667
S4 Cs3 S4 17.72(11) 4_546 6_667
S5 Cs3 S2 79.48(4) 6_667 6_657
S5 Cs3 S2 109.47(4) 1_565 6_657
S1 Cs3 S2 57.79(5) . 6_657
S1 Cs3 S2 115.61(5) 7_565 6_657
S1 Cs3 S2 75.32(5) 6_657 6_657
S1 Cs3 S2 134.35(5) 4_556 6_657
S4 Cs3 S2 59.74(7) 4_546 6_657
S4 Cs3 S2 77.46(7) 6_667 6_657
S5 Cs3 S2 79.48(4) 6_667 6_667
S5 Cs3 S2 109.47(4) 1_565 6_667
S1 Cs3 S2 115.61(5) . 6_667
S1 Cs3 S2 57.78(5) 7_565 6_667
S1 Cs3 S2 134.35(5) 6_657 6_667
S1 Cs3 S2 75.32(5) 4_556 6_667
S4 Cs3 S2 77.45(7) 4_546 6_667
S4 Cs3 S2 59.73(7) 6_667 6_667
S2 Cs3 S2 137.13(8) 6_657 6_667
S5 Cs3 As1 30.88(5) 6_667 4_546
S5 Cs3 As1 173.45(4) 1_565 4_546
S1 Cs3 As1 104.88(4) . 4_546
S1 Cs3 As1 109.20(4) 7_565 4_546
S1 Cs3 As1 101.44(5) 6_657 4_546
S1 Cs3 As1 105.64(5) 4_556 4_546
S4 Cs3 As1 32.43(6) 4_546 4_546
S4 Cs3 As1 34.66(6) 6_667 4_546
S2 Cs3 As1 67.51(4) 6_657 4_546
S2 Cs3 As1 75.35(4) 6_667 4_546
S5 Cs3 As1 30.88(5) 6_667 6_667
S5 Cs3 As1 173.45(4) 1_565 6_667
S1 Cs3 As1 109.21(4) . 6_667
S1 Cs3 As1 104.88(4) 7_565 6_667
S1 Cs3 As1 105.64(5) 6_657 6_667
S1 Cs3 As1 101.44(5) 4_556 6_667
S4 Cs3 As1 34.66(6) 4_546 6_667
S4 Cs3 As1 32.43(6) 6_667 6_667
S2 Cs3 As1 75.35(4) 6_657 6_667
S2 Cs3 As1 67.51(4) 6_667 6_667
As1 Cs3 As1 7.98(4) 4_546 6_667
As1 As1 S6 140.56(9) 7_545 7_545
As1 As1 S5 82.21(4) 7_545 .
S6 As1 S5 120.64(11) 7_545 .
As1 As1 S4 96.71(10) 7_545 .
S6 As1 S4 100.37(12) 7_545 .
S5 As1 S4 115.17(13) . .
As1 As1 S4 69.25(9) 7_545 7_545
S6 As1 S4 121.87(13) 7_545 7_545
S5 As1 S4 109.73(13) . 7_545
S4 As1 S4 27.46(18) . 7_545
As1 As1 S6 30.66(7) 7_545 .
S6 As1 S6 109.90(14) 7_545 .
S5 As1 S6 102.03(9) . .
S4 As1 S6 108.50(12) . .
S4 As1 S6 84.22(11) 7_545 .
As1 As1 Cs2 85.830(19) 7_545 .
S6 As1 Cs2 72.31(8) 7_545 .
S5 As1 Cs2 74.27(8) . .
S4 As1 Cs2 170.44(11) . .
S4 As1 Cs2 153.47(10) 7_545 .
S6 As1 Cs2 69.43(6) . .
As1 As1 Cs3 86.002(18) 7_545 6_547
S6 As1 Cs3 133.13(9) 7_545 6_547
S5 As1 Cs3 56.12(8) . 6_547
S4 As1 Cs3 59.14(10) . 6_547
S4 As1 Cs3 58.98(9) 7_545 6_547
S6 As1 Cs3 116.46(7) . 6_547
Cs2 As1 Cs3 130.36(4) . 6_547
As1 As1 Cs1 139.75(2) 7_545 .
S6 As1 Cs1 69.30(9) 7_545 .
S5 As1 Cs1 57.70(4) . .
S4 As1 Cs1 103.14(11) . .
S4 As1 Cs1 124.65(9) 7_545 .
S6 As1 Cs1 147.77(7) . .
Cs2 As1 Cs1 80.32(3) . .
Cs3 As1 Cs1 75.14(3) 6_547 .
S1 As2 S1 112.58(12) 7 .
S1 As2 S2 111.53(7) 7 6_657
S1 As2 S2 111.53(7) . 6_657
S1 As2 S3 109.34(7) 7 6_657
S1 As2 S3 109.34(7) . 6_657
S2 As2 S3 101.95(11) 6_657 6_657
S1 As2 Cs1 62.87(6) 7 6_557
S1 As2 Cs1 62.87(6) . 6_557
S2 As2 Cs1 166.15(9) 6_657 6_557
S3 As2 Cs1 91.89(7) 6_657 6_557
S1 As2 Cs1 72.47(7) 7 .
S1 As2 Cs1 72.47(7) . .
S2 As2 Cs1 74.27(8) 6_657 .
S3 As2 Cs1 176.23(8) 6_657 .
Cs1 As2 Cs1 91.88(2) 6_557 .
As2 S1 Cs3 100.63(7) . .
As2 S1 Cs3 154.09(9) . 6_557
Cs3 S1 Cs3 92.59(5) . 6_557
As2 S1 Cs2 98.29(8) . 6_567
Cs3 S1 Cs2 92.24(5) . 6_567
Cs3 S1 Cs2 103.39(6) 6_557 6_567
As2 S1 Cs1 85.91(7) . 6_557
Cs3 S1 Cs1 169.61(7) . 6_557
Cs3 S1 Cs1 78.36(4) 6_557 6_557
Cs2 S1 Cs1 94.81(5) 6_567 6_557
As2 S1 Cs1 77.63(7) . .
Cs3 S1 Cs1 73.47(4) . .
Cs3 S1 Cs1 85.05(5) 6_557 .
Cs2 S1 Cs1 163.89(6) 6_567 .
Cs1 S1 Cs1 100.37(5) 6_557 .
As2 S2 Bi1 88.51(9) 6_557 7
As2 S2 Bi1 88.51(9) 6_557 .
Bi1 S2 Bi1 19.97(3) 7 .
As2 S2 Cs1 176.41(13) 6_557 .
Bi1 S2 Cs1 95.02(7) 7 .
Bi1 S2 Cs1 95.02(7) . .
As2 S2 Cs3 89.72(5) 6_557 6_547
Bi1 S2 Cs3 101.43(3) 7 6_547
Bi1 S2 Cs3 121.40(5) . 6_547
Cs1 S2 Cs3 88.97(4) . 6_547
As2 S2 Cs3 89.72(5) 6_557 6_557
Bi1 S2 Cs3 121.40(5) 7 6_557
Bi1 S2 Cs3 101.44(3) . 6_557
Cs1 S2 Cs3 88.97(4) . 6_557
Cs3 S2 Cs3 137.13(8) 6_547 6_557
As2 S2 Cs1 75.15(8) 6_557 6_557
Bi1 S2 Cs1 160.91(7) 7 6_557
Bi1 S2 Cs1 160.90(7) . 6_557
Cs1 S2 Cs1 101.26(7) . 6_557
Cs3 S2 Cs1 69.24(4) 6_547 6_557
Cs3 S2 Cs1 69.24(4) 6_557 6_557
As2 S3 Bi1 91.63(9) 6_557 7
As2 S3 Bi1 91.63(9) 6_557 .
Bi1 S3 Bi1 21.08(3) 7 .
As2 S3 Cs2 93.04(5) 6_557 1_455
Bi1 S3 Cs2 95.68(3) 7 1_455
Bi1 S3 Cs2 116.71(5) . 1_455
As2 S3 Cs2 93.04(5) 6_557 1_465
Bi1 S3 Cs2 116.71(5) 7 1_465
Bi1 S3 Cs2 95.68(3) . 1_465
Cs2 S3 Cs2 146.81(8) 1_455 1_465
As2 S3 Cs2 161.53(11) 6_557 5_547
Bi1 S3 Cs2 106.52(8) 7 5_547
Bi1 S3 Cs2 106.52(8) . 5_547
Cs2 S3 Cs2 82.00(4) 1_455 5_547
Cs2 S3 Cs2 82.00(4) 1_465 5_547
S4 S4 As1 83.29(10) 7_545 .
S4 S4 As1 69.25(9) 7_545 7_545
As1 S4 As1 14.04(7) . 7_545
S4 S4 Bi1 164.62(8) 7_545 7
As1 S4 Bi1 94.38(12) . 7
As1 S4 Bi1 107.91(13) 7_545 7
S4 S4 Cs3 81.14(6) 7_545 6_547
As1 S4 Cs3 88.43(11) . 6_547
As1 S4 Cs3 86.36(10) 7_545 6_547
Bi1 S4 Cs3 114.07(12) 7 6_547
S4 S4 Cs2 81.27(6) 7_545 1_455
As1 S4 Cs2 164.38(15) . 1_455
As1 S4 Cs2 150.42(14) 7_545 1_455
Bi1 S4 Cs2 99.88(10) 7 1_455
Cs3 S4 Cs2 91.52(8) 6_547 1_455
As1 S5 As1 15.57(8) 7_545 .
As1 S5 Cs3 93.00(9) 7_545 6_547
As1 S5 Cs3 93.01(9) . 6_547
As1 S5 Cs3 169.06(9) 7_545 1_545
As1 S5 Cs3 169.06(9) . 1_545
Cs3 S5 Cs3 94.68(7) 6_547 1_545
As1 S5 Cs1 108.33(6) 7_545 .
As1 S5 Cs1 92.79(5) . .
Cs3 S5 Cs1 93.23(5) 6_547 .
Cs3 S5 Cs1 79.02(4) 1_545 .
As1 S5 Cs1 92.80(5) 7_545 1_545
As1 S5 Cs1 108.33(6) . 1_545
Cs3 S5 Cs1 93.23(5) 6_547 1_545
Cs3 S5 Cs1 79.02(4) 1_545 1_545
Cs1 S5 Cs1 157.53(8) . 1_545
As1 S5 Cs2 74.57(9) 7_545 .
As1 S5 Cs2 74.57(9) . .
Cs3 S5 Cs2 167.45(8) 6_547 .
Cs3 S5 Cs2 97.86(7) 1_545 .
Cs1 S5 Cs2 89.17(5) . .
Cs1 S5 Cs2 89.17(5) 1_545 .
As1 S6 As1 8.80(5) 7_545 .
As1 S6 Bi1 91.67(12) 7_545 5_547
As1 S6 Bi1 85.28(10) . 5_547
As1 S6 Bi1 91.25(10) 7_545 1_545
As1 S6 Bi1 97.13(9) . 1_545
Bi1 S6 Bi1 88.73(7) 5_547 1_545
As1 S6 Cs2 79.24(8) 7_545 .
As1 S6 Cs2 74.89(7) . .
Bi1 S6 Cs2 102.95(7) 5_547 .
Bi1 S6 Cs2 165.04(8) 1_545 .
As1 S6 Cs1 84.40(9) 7_545 1_545
As1 S6 Cs1 91.67(8) . 1_545
Bi1 S6 Cs1 170.23(8) 5_547 1_545
Bi1 S6 Cs1 82.43(6) 1_545 1_545
Cs2 S6 Cs1 85.13(5) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Bi1 0.9842(11) 7
Bi1 S4 2.631(4) 7
Bi1 S3 2.690(3) .
Bi1 S2 2.839(3) .
Bi1 S6 2.907(3) 5_547
Bi1 S6 2.967(2) 1_565
Bi1 Cs1 4.6941(13) .
Cs1 S2 3.498(3) .
Cs1 S1 3.639(2) 4_546
Cs1 S1 3.639(2) 6_657
Cs1 S5 3.6457(12) .
Cs1 S5 3.6457(12) 1_565
Cs1 S1 4.054(2) .
Cs1 S1 4.054(2) 7
Cs1 S6 4.049(3) 7_545
Cs1 S6 4.049(3) 1_565
Cs1 As2 4.0779(16) 6_657
Cs1 S2 4.135(3) 6_657
Cs1 As2 4.1526(18) .
Cs2 S4 3.601(4) 7_645
Cs2 S4 3.601(4) 1_655
Cs2 S1 3.610(2) 6_647
Cs2 S1 3.610(2) 4_546
Cs2 S3 3.7312(13) 1_645
Cs2 S3 3.7312(13) 1_655
Cs2 S6 3.836(2) .
Cs2 S6 3.837(2) 7_545
Cs2 S3 3.874(3) 5_547
Cs2 S5 3.950(3) .
Cs2 As1 3.9561(18) .
Cs2 As1 3.9561(18) 7_545
Cs3 S5 3.436(3) 6_667
Cs3 S5 3.485(3) 1_565
Cs3 S1 3.497(2) .
Cs3 S1 3.497(2) 7_565
Cs3 S1 3.544(2) 6_657
Cs3 S1 3.544(2) 4_556
Cs3 S4 3.549(4) 4_546
Cs3 S4 3.549(4) 6_667
Cs3 S2 3.8415(15) 6_657
Cs3 S2 3.8415(15) 6_667
Cs3 As1 4.1331(17) 4_546
Cs3 As1 4.1331(17) 6_667
As1 As1 0.575(3) 7_545
As1 S6 1.918(3) 7_545
As1 S5 2.124(3) .
As1 S4 2.217(3) .
As1 S4 2.355(4) 7_545
As1 S6 2.390(3) .
As1 Cs3 4.1332(17) 6_547
As2 S1 2.119(2) 7
As2 S1 2.119(2) .
As2 S2 2.185(3) 6_657
As2 S3 2.220(3) 6_657
As2 Cs1 4.0779(16) 6_557
S1 Cs3 3.544(2) 6_557
S1 Cs2 3.610(2) 6_567
S1 Cs1 3.639(2) 6_557
S2 As2 2.185(3) 6_557
S2 Bi1 2.838(3) 7
S2 Cs3 3.8415(15) 6_547
S2 Cs3 3.8415(15) 6_557
S2 Cs1 4.135(3) 6_557
S3 As2 2.220(3) 6_557
S3 Bi1 2.690(3) 7
S3 Cs2 3.7312(13) 1_455
S3 Cs2 3.7312(13) 1_465
S3 Cs2 3.874(3) 5_547
S4 S4 1.094(7) 7_545
S4 As1 2.355(4) 7_545
S4 Bi1 2.631(4) 7
S4 Cs3 3.549(4) 6_547
S4 Cs2 3.601(3) 1_455
S5 As1 2.124(3) 7_545
S5 Cs3 3.436(3) 6_547
S5 Cs3 3.485(3) 1_545
S5 Cs1 3.6457(12) 1_545
S6 As1 1.918(3) 7_545
S6 Bi1 2.907(3) 5_547
S6 Bi1 2.967(2) 1_545
S6 Cs1 4.049(3) 1_545
