#------------------------------------------------------------------------------
#$Date: 2017-07-25 01:56:59 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002831.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_4002831
loop_
_publ_author_name
'Groom, Ryan'
'Jacobs, Allison'
'Cepeda, Marisa'
'Drummey, Rachel'
'Latturner, Susan E.'
_publ_section_title
;
 Bi13S18I2: (Re)discovery of a Subvalent Bismuth Compound Featuring
 [Bi2]4+ Dimers Grown in Sulfur/Iodine Flux Mixtures
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.7b00702
_journal_year                    2017
_chemical_formula_sum            'Bi13 I2 S18'
_chemical_formula_weight         3547.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   15.612(2)
_cell_length_b                   15.612(2)
_cell_length_c                   4.0168(6)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     847.9(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         2.609
_exptl_absorpt_coefficient_mu    70.114
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.948
_exptl_crystal_description       needle
_exptl_crystal_F_000             1473
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details
;
 Flack x determined using 1251 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_coef       0.00151(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+1.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0434
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2640
_reflns_number_total             2801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm7b00702_si_002.cif
_cod_data_source_block           Bi13S18I2_P3
_cod_original_cell_volume        847.8(3)
_cod_database_code               4002831
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
X1 Bi 0.3333 0.6667 0.921(3) 0.027(2) Uani 0.25 3 d S T P
X2 Bi 0.3333 0.6667 0.135(3) 0.0113(18) Uani 0.25 3 d S T P
X3 Bi 0.3333 0.6667 0.421(3) 0.0122(18) Uani 0.25 3 d S T P
X4 Bi 0.3333 0.6667 0.636(3) 0.025(2) Uani 0.25 3 d S T P
Bi1 Bi 0.82213(8) 0.27733(8) 0.2777(2) 0.0091(2) Uani 1 1 d . . .
Bi2 Bi 0.84454(7) 0.05640(8) 0.7777(2) 0.0080(2) Uani 1 1 d . . .
Bi3 Bi 0.09248(10) 0.37034(8) 0.7779(2) 0.0115(3) Uani 1 1 d . . .
Bi4 Bi 0.38805(9) 0.42441(9) 0.2779(2) 0.0115(3) Uani 1 1 d . . .
I1 I 0.6667 0.3333 0.7785(7) 0.0080(6) Uani 1 3 d S T P
I2 I 0.0000 0.0000 0.2786(7) 0.0093(6) Uani 1 3 d S T P
S1 S 0.2017(4) 0.2718(4) 0.2789(16) 0.0094(11) Uani 1 1 d . . .
S2 S 0.1483(4) 0.4998(4) 1.2773(14) 0.0075(11) Uani 1 1 d . . .
S3 S 0.3164(4) 0.4805(4) 0.7770(15) 0.0086(11) Uani 1 1 d . . .
S4 S 0.9378(4) 0.4034(4) -0.2213(15) 0.0057(10) Uani 1 1 d . . .
S5 S 0.7210(4) 0.1206(4) 0.7776(14) 0.0061(10) Uani 1 1 d . . .
S6 S 0.9464(4) 0.2126(4) 0.2780(14) 0.0082(10) 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'
I I -0.4742 1.8119 '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
X2 X1 X4 179.995(12) 1_556 .
X2 X1 X3 179.995(10) 1_556 .
X4 X1 X3 0.000(12) . .
X2 X1 X3 0.003(6) 1_556 1_556
X4 X1 X3 179.998(12) . 1_556
X3 X1 X3 180.0 . 1_556
X2 X1 S3 101.7(3) 1_556 2_665
X4 X1 S3 78.3(3) . 2_665
X3 X1 S3 78.3(3) . 2_665
X3 X1 S3 101.7(3) 1_556 2_665
X2 X1 S3 101.7(3) 1_556 .
X4 X1 S3 78.3(3) . .
X3 X1 S3 78.3(3) . .
X3 X1 S3 101.7(3) 1_556 .
S3 X1 S3 115.99(17) 2_665 .
X2 X1 S3 101.7(3) 1_556 3_565
X4 X1 S3 78.3(3) . 3_565
X3 X1 S3 78.3(3) . 3_565
X3 X1 S3 101.7(3) 1_556 3_565
S3 X1 S3 115.99(17) 2_665 3_565
S3 X1 S3 115.99(17) . 3_565
X2 X1 X4 0.004(6) 1_556 1_556
X4 X1 X4 179.998(12) . 1_556
X3 X1 X4 180.0 . 1_556
X3 X1 X4 0.001(4) 1_556 1_556
S3 X1 X4 101.7(3) 2_665 1_556
S3 X1 X4 101.7(3) . 1_556
S3 X1 X4 101.7(3) 3_565 1_556
X2 X1 S2 62.6(2) 1_556 3_565
X4 X1 S2 117.5(2) . 3_565
X3 X1 S2 117.5(2) . 3_565
X3 X1 S2 62.5(2) 1_556 3_565
S3 X1 S2 69.75(19) 2_665 3_565
S3 X1 S2 164.2(5) . 3_565
S3 X1 S2 70.38(19) 3_565 3_565
X4 X1 S2 62.5(2) 1_556 3_565
X2 X1 S2 62.5(2) 1_556 2_665
X4 X1 S2 117.5(2) . 2_665
X3 X1 S2 117.5(2) . 2_665
X3 X1 S2 62.5(2) 1_556 2_665
S3 X1 S2 70.38(19) 2_665 2_665
S3 X1 S2 69.75(19) . 2_665
S3 X1 S2 164.2(5) 3_565 2_665
X4 X1 S2 62.5(2) 1_556 2_665
S2 X1 S2 100.4(3) 3_565 2_665
X2 X1 S2 62.5(2) 1_556 .
X4 X1 S2 117.5(2) . .
X3 X1 S2 117.5(2) . .
X3 X1 S2 62.5(2) 1_556 .
S3 X1 S2 164.2(5) 2_665 .
S3 X1 S2 70.38(19) . .
S3 X1 S2 69.75(19) 3_565 .
X4 X1 S2 62.5(2) 1_556 .
S2 X1 S2 100.4(3) 3_565 .
S2 X1 S2 100.4(3) 2_665 .
X2 X1 X2 179.995(11) 1_556 .
X4 X1 X2 0.000(10) . .
X3 X1 X2 0.000(5) . .
X3 X1 X2 180.0 1_556 .
S3 X1 X2 78.3(3) 2_665 .
S3 X1 X2 78.3(3) . .
S3 X1 X2 78.3(3) 3_565 .
X4 X1 X2 180.0 1_556 .
S2 X1 X2 117.5(2) 3_565 .
S2 X1 X2 117.5(2) 2_665 .
S2 X1 X2 117.5(2) . .
X1 X2 X3 180.0 1_554 .
X1 X2 X4 0.003(5) 1_554 1_554
X3 X2 X4 180.0 . 1_554
X1 X2 X4 180.0 1_554 .
X3 X2 X4 0.000(10) . .
X4 X2 X4 180.0 1_554 .
X1 X2 S2 101.7(2) 1_554 3_564
X3 X2 S2 78.3(2) . 3_564
X4 X2 S2 101.7(2) 1_554 3_564
X4 X2 S2 78.3(2) . 3_564
X1 X2 S2 101.7(2) 1_554 1_554
X3 X2 S2 78.3(2) . 1_554
X4 X2 S2 101.7(2) 1_554 1_554
X4 X2 S2 78.3(2) . 1_554
S2 X2 S2 115.98(16) 3_564 1_554
X1 X2 S2 101.7(3) 1_554 2_664
X3 X2 S2 78.3(2) . 2_664
X4 X2 S2 101.7(2) 1_554 2_664
X4 X2 S2 78.3(2) . 2_664
S2 X2 S2 115.98(16) 3_564 2_664
S2 X2 S2 115.98(16) 1_554 2_664
X1 X2 X3 0.004(5) 1_554 1_554
X3 X2 X3 180.0 . 1_554
X4 X2 X3 0.001(1) 1_554 1_554
X4 X2 X3 180.0 . 1_554
S2 X2 X3 101.7(2) 3_564 1_554
S2 X2 X3 101.7(2) 1_554 1_554
S2 X2 X3 101.7(2) 2_664 1_554
X1 X2 X1 180.0 1_554 .
X3 X2 X1 0.000(8) . .
X4 X2 X1 180.0 1_554 .
X4 X2 X1 0.000(5) . .
S2 X2 X1 78.3(2) 3_564 .
S2 X2 X1 78.3(2) 1_554 .
S2 X2 X1 78.3(2) 2_664 .
X3 X2 X1 180.0 1_554 .
X4 X3 X2 180.000(19) . .
X4 X3 X1 0.000(12) . .
X2 X3 X1 180.000(15) . .
X4 X3 X1 180.0 . 1_554
X2 X3 X1 0.002(1) . 1_554
X1 X3 X1 180.0 . 1_554
X4 X3 S2 101.9(3) . 3_564
X2 X3 S2 78.1(3) . 3_564
X1 X3 S2 101.9(3) . 3_564
X1 X3 S2 78.1(3) 1_554 3_564
X4 X3 S2 101.9(3) . 1_554
X2 X3 S2 78.1(3) . 1_554
X1 X3 S2 101.9(3) . 1_554
X1 X3 S2 78.1(3) 1_554 1_554
S2 X3 S2 115.89(18) 3_564 1_554
X4 X3 S2 101.9(3) . 2_664
X2 X3 S2 78.1(3) . 2_664
X1 X3 S2 101.9(3) . 2_664
X1 X3 S2 78.1(3) 1_554 2_664
S2 X3 S2 115.89(18) 3_564 2_664
S2 X3 S2 115.89(18) 1_554 2_664
X4 X3 X2 0.002(2) . 1_556
X2 X3 X2 180.0 . 1_556
X1 X3 X2 0.002(1) . 1_556
X1 X3 X2 180.0 1_554 1_556
S2 X3 X2 101.9(3) 3_564 1_556
S2 X3 X2 101.9(3) 1_554 1_556
S2 X3 X2 101.9(3) 2_664 1_556
X4 X3 S3 62.8(2) . 2_665
X2 X3 S3 117.2(2) . 2_665
X1 X3 S3 62.8(2) . 2_665
X1 X3 S3 117.2(2) 1_554 2_665
S2 X3 S3 69.72(19) 3_564 2_665
S2 X3 S3 164.7(5) 1_554 2_665
S2 X3 S3 70.35(19) 2_664 2_665
X2 X3 S3 62.8(2) 1_556 2_665
X4 X3 S3 62.8(2) . .
X2 X3 S3 117.2(2) . .
X1 X3 S3 62.8(2) . .
X1 X3 S3 117.2(2) 1_554 .
S2 X3 S3 164.7(5) 3_564 .
S2 X3 S3 70.35(19) 1_554 .
S2 X3 S3 69.72(19) 2_664 .
X2 X3 S3 62.8(2) 1_556 .
S3 X3 S3 100.8(3) 2_665 .
X4 X3 S3 62.8(2) . 3_565
X2 X3 S3 117.2(2) . 3_565
X1 X3 S3 62.8(2) . 3_565
X1 X3 S3 117.2(2) 1_554 3_565
S2 X3 S3 70.34(19) 3_564 3_565
S2 X3 S3 69.72(19) 1_554 3_565
S2 X3 S3 164.7(5) 2_664 3_565
X2 X3 S3 62.8(2) 1_556 3_565
S3 X3 S3 100.8(3) 2_665 3_565
S3 X3 S3 100.8(3) . 3_565
X4 X3 X4 179.999(14) . 1_554
X2 X3 X4 0.001(2) . 1_554
X1 X3 X4 180.0 . 1_554
X1 X3 X4 0.001(2) 1_554 1_554
S2 X3 X4 78.1(3) 3_564 1_554
S2 X3 X4 78.1(3) 1_554 1_554
S2 X3 X4 78.1(3) 2_664 1_554
X2 X3 X4 180.0 1_556 1_554
S3 X3 X4 117.2(2) 2_665 1_554
S3 X3 X4 117.2(2) . 1_554
S3 X3 X4 117.2(2) 3_565 1_554
X3 X4 X1 180.00(2) . .
X3 X4 X2 180.0 . 1_556
X1 X4 X2 0.002(2) . 1_556
X3 X4 X2 0.000(12) . .
X1 X4 X2 180.000(19) . .
X2 X4 X2 180.0 1_556 .
X3 X4 S3 101.5(3) . 2_665
X1 X4 S3 78.5(3) . 2_665
X2 X4 S3 78.5(3) 1_556 2_665
X2 X4 S3 101.5(3) . 2_665
X3 X4 S3 101.5(3) . .
X1 X4 S3 78.5(3) . .
X2 X4 S3 78.5(3) 1_556 .
X2 X4 S3 101.5(3) . .
S3 X4 S3 116.10(18) 2_665 .
X3 X4 S3 101.5(3) . 3_565
X1 X4 S3 78.5(3) . 3_565
X2 X4 S3 78.5(3) 1_556 3_565
X2 X4 S3 101.5(3) . 3_565
S3 X4 S3 116.10(18) 2_665 3_565
S3 X4 S3 116.10(18) . 3_565
X3 X4 X1 0.002(1) . 1_554
X1 X4 X1 179.998(10) . 1_554
X2 X4 X1 180.0 1_556 1_554
X2 X4 X1 0.002(2) . 1_554
S3 X4 X1 101.5(3) 2_665 1_554
S3 X4 X1 101.5(3) . 1_554
S3 X4 X1 101.5(3) 3_565 1_554
X3 X4 S2 62.4(2) . 3_564
X1 X4 S2 117.6(2) . 3_564
X2 X4 S2 117.6(2) 1_556 3_564
X2 X4 S2 62.4(2) . 3_564
S3 X4 S2 69.70(19) 2_665 3_564
S3 X4 S2 164.0(5) . 3_564
S3 X4 S2 70.33(19) 3_565 3_564
X1 X4 S2 62.4(2) 1_554 3_564
X3 X4 S2 62.4(2) . 1_554
X1 X4 S2 117.6(2) . 1_554
X2 X4 S2 117.6(2) 1_556 1_554
X2 X4 S2 62.4(2) . 1_554
S3 X4 S2 164.0(5) 2_665 1_554
S3 X4 S2 70.33(19) . 1_554
S3 X4 S2 69.70(19) 3_565 1_554
X1 X4 S2 62.4(2) 1_554 1_554
S2 X4 S2 100.3(3) 3_564 1_554
X3 X4 S2 62.4(2) . 2_664
X1 X4 S2 117.6(2) . 2_664
X2 X4 S2 117.6(2) 1_556 2_664
X2 X4 S2 62.4(2) . 2_664
S3 X4 S2 70.33(19) 2_665 2_664
S3 X4 S2 69.70(19) . 2_664
S3 X4 S2 164.0(5) 3_565 2_664
X1 X4 S2 62.4(2) 1_554 2_664
S2 X4 S2 100.3(3) 3_564 2_664
S2 X4 S2 100.3(3) 1_554 2_664
X3 X4 X3 179.999(13) . 1_556
X1 X4 X3 0.001(1) . 1_556
X2 X4 X3 0.001(3) 1_556 1_556
X2 X4 X3 180.0 . 1_556
S3 X4 X3 78.5(3) 2_665 1_556
S3 X4 X3 78.5(3) . 1_556
S3 X4 X3 78.5(3) 3_565 1_556
X1 X4 X3 180.0 1_554 1_556
S2 X4 X3 117.6(2) 3_564 1_556
S2 X4 X3 117.6(2) 1_554 1_556
S2 X4 X3 117.6(2) 2_664 1_556
S6 Bi1 S4 85.88(18) . .
S6 Bi1 S4 85.84(17) . 1_556
S4 Bi1 S4 93.42(16) . 1_556
S6 Bi1 S5 82.56(16) . .
S4 Bi1 S5 167.98(16) . .
S4 Bi1 S5 89.02(16) 1_556 .
S6 Bi1 S5 82.61(16) . 1_554
S4 Bi1 S5 89.13(16) . 1_554
S4 Bi1 S5 167.96(16) 1_556 1_554
S5 Bi1 S5 86.15(15) . 1_554
S5 Bi2 S1 85.74(18) . 2_655
S5 Bi2 S1 85.76(17) . 2_656
S1 Bi2 S1 93.17(17) 2_655 2_656
S5 Bi2 S6 82.94(16) . .
S1 Bi2 S6 89.27(17) 2_655 .
S1 Bi2 S6 168.23(17) 2_656 .
S5 Bi2 S6 82.95(16) . 1_556
S1 Bi2 S6 168.27(17) 2_655 1_556
S1 Bi2 S6 89.09(17) 2_656 1_556
S6 Bi2 S6 86.27(16) . 1_556
S2 Bi3 S2 97.67(19) . 1_554
S2 Bi3 S4 80.75(18) . 1_456
S2 Bi3 S4 80.87(18) 1_554 1_456
S2 Bi3 S3 73.93(12) . .
S2 Bi3 S3 73.86(12) 1_554 .
S4 Bi3 S3 141.03(17) 1_456 .
S2 Bi3 S6 156.64(17) . 1_455
S2 Bi3 S6 86.90(17) 1_554 1_455
S4 Bi3 S6 77.37(16) 1_456 1_455
S3 Bi3 S6 129.06(16) . 1_455
S2 Bi3 S6 86.94(17) . 1_456
S2 Bi3 S6 156.64(17) 1_554 1_456
S4 Bi3 S6 77.28(16) 1_456 1_456
S3 Bi3 S6 129.15(16) . 1_456
S6 Bi3 S6 80.39(14) 1_455 1_456
S3 Bi4 S3 98.4(2) . 1_554
S3 Bi4 S1 80.96(18) . .
S3 Bi4 S1 81.12(18) 1_554 .
S3 Bi4 S2 73.42(11) . 2_664
S3 Bi4 S2 73.38(11) 1_554 2_664
S1 Bi4 S2 140.26(17) . 2_664
S3 Bi4 S5 86.62(17) . 3_665
S3 Bi4 S5 156.95(17) 1_554 3_665
S1 Bi4 S5 77.48(16) . 3_665
S2 Bi4 S5 129.34(16) 2_664 3_665
S3 Bi4 S5 156.98(17) . 3_664
S3 Bi4 S5 86.51(17) 1_554 3_664
S1 Bi4 S5 77.61(16) . 3_664
S2 Bi4 S5 129.25(16) 2_664 3_664
S5 Bi4 S5 80.66(13) 3_665 3_664
Bi4 S1 Bi2 101.06(19) . 3_665
Bi4 S1 Bi2 100.90(19) . 3_664
Bi2 S1 Bi2 93.17(17) 3_665 3_664
Bi3 S2 Bi3 97.67(19) . 1_556
Bi3 S2 X2 110.1(3) . 1_556
Bi3 S2 X2 130.4(3) 1_556 1_556
Bi3 S2 X3 130.6(3) . 1_556
Bi3 S2 X3 109.9(3) 1_556 1_556
X2 S2 X3 23.6(3) 1_556 1_556
Bi3 S2 Bi4 112.0(2) . 3_566
Bi3 S2 Bi4 111.89(19) 1_556 3_566
X2 S2 Bi4 94.99(17) 1_556 3_566
X3 S2 Bi4 94.97(17) 1_556 3_566
Bi3 S2 X1 95.9(2) . .
Bi3 S2 X1 142.8(3) 1_556 .
X2 S2 X1 15.73(8) 1_556 .
X3 S2 X1 39.3(3) 1_556 .
Bi4 S2 X1 94.53(16) 3_566 .
Bi3 S2 X4 142.9(3) . 1_556
Bi3 S2 X4 95.8(3) 1_556 1_556
X2 S2 X4 39.3(3) 1_556 1_556
X3 S2 X4 15.71(8) 1_556 1_556
Bi4 S2 X4 94.49(16) 3_566 1_556
X1 S2 X4 55.0(3) . 1_556
Bi4 S3 Bi4 98.4(2) . 1_556
Bi4 S3 X4 110.4(3) . .
Bi4 S3 X4 130.6(3) 1_556 .
Bi4 S3 X1 130.7(3) . .
Bi4 S3 X1 110.2(3) 1_556 .
X4 S3 X1 23.2(3) . .
Bi4 S3 Bi3 111.8(2) . .
Bi4 S3 Bi3 111.7(2) 1_556 .
X4 S3 Bi3 94.14(17) . .
X1 S3 Bi3 94.11(17) . .
Bi4 S3 X3 96.2(2) . .
Bi4 S3 X3 143.0(3) 1_556 .
X4 S3 X3 15.64(9) . .
X1 S3 X3 38.9(3) . .
Bi3 S3 X3 93.77(16) . .
Bi3 S4 Bi1 101.13(18) 1_654 .
Bi3 S4 Bi1 101.01(18) 1_654 1_554
Bi1 S4 Bi1 93.42(16) . 1_554
Bi2 S5 Bi1 97.40(17) . .
Bi2 S5 Bi1 97.38(18) . 1_556
Bi1 S5 Bi1 86.15(15) . 1_556
Bi2 S5 Bi4 94.99(17) . 2_655
Bi1 S5 Bi4 95.27(16) . 2_655
Bi1 S5 Bi4 167.3(2) 1_556 2_655
Bi2 S5 Bi4 94.97(17) . 2_656
Bi1 S5 Bi4 167.3(2) . 2_656
Bi1 S5 Bi4 95.23(16) 1_556 2_656
Bi4 S5 Bi4 80.66(13) 2_655 2_656
Bi1 S6 Bi2 97.10(18) . .
Bi1 S6 Bi2 97.05(18) . 1_554
Bi2 S6 Bi2 86.27(16) . 1_554
Bi1 S6 Bi3 94.97(17) . 1_655
Bi2 S6 Bi3 95.42(17) . 1_655
Bi2 S6 Bi3 167.6(2) 1_554 1_655
Bi1 S6 Bi3 94.92(17) . 1_654
Bi2 S6 Bi3 167.6(2) . 1_654
Bi2 S6 Bi3 95.37(17) 1_554 1_654
Bi3 S6 Bi3 80.39(14) 1_655 1_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
X1 X2 0.860(4) 1_556
X1 X4 1.145(16) .
X1 X3 2.005(16) .
X1 X3 2.012(16) 1_556
X1 S3 2.842(6) 2_665
X1 S3 2.842(6) .
X1 S3 2.842(6) 3_565
X1 X4 2.872(16) 1_556
X1 S2 3.108(8) 3_565
X1 S2 3.108(8) 2_665
X1 S2 3.108(8) .
X1 X2 3.156(4) .
X2 X1 0.860(4) 1_554
X2 X3 1.151(15) .
X2 X4 2.005(15) 1_554
X2 X4 2.012(15) .
X2 S2 2.817(6) 3_564
X2 S2 2.817(6) 1_554
X2 S2 2.817(6) 2_664
X2 X3 2.866(15) 1_554
X3 X4 0.860(4) .
X3 X1 2.012(16) 1_554
X3 S2 2.818(6) 3_564
X3 S2 2.818(6) 1_554
X3 S2 2.818(6) 2_664
X3 X2 2.866(15) 1_556
X3 S3 3.128(8) 2_665
X3 S3 3.128(8) .
X3 S3 3.128(8) 3_565
X3 X4 3.156(4) 1_554
X4 X2 2.005(15) 1_556
X4 S3 2.840(6) 2_665
X4 S3 2.840(6) .
X4 S3 2.840(6) 3_565
X4 X1 2.872(16) 1_554
X4 S2 3.111(8) 3_564
X4 S2 3.111(8) 1_554
X4 S2 3.111(8) 2_664
X4 X3 3.156(4) 1_556
Bi1 S6 2.598(6) .
Bi1 S4 2.756(6) .
Bi1 S4 2.762(6) 1_556
Bi1 S5 2.941(6) .
Bi1 S5 2.941(6) 1_554
Bi2 S5 2.580(6) .
Bi2 S1 2.761(6) 2_655
Bi2 S1 2.768(6) 2_656
Bi2 S6 2.936(6) .
Bi2 S6 2.938(6) 1_556
Bi3 S2 2.666(6) .
Bi3 S2 2.670(6) 1_554
Bi3 S4 2.710(5) 1_456
Bi3 S3 3.027(6) .
Bi3 S6 3.112(6) 1_455
Bi3 S6 3.112(6) 1_456
Bi4 S3 2.650(6) .
Bi4 S3 2.655(6) 1_554
Bi4 S1 2.685(6) .
Bi4 S2 3.029(6) 2_664
Bi4 S5 3.103(6) 3_665
Bi4 S5 3.104(6) 3_664
S1 Bi2 2.761(6) 3_665
S1 Bi2 2.768(6) 3_664
S2 Bi3 2.670(6) 1_556
S2 X2 2.817(6) 1_556
S2 X3 2.818(6) 1_556
S2 Bi4 3.029(6) 3_566
S2 X4 3.111(8) 1_556
S3 Bi4 2.655(6) 1_556
S4 Bi3 2.710(5) 1_654
S4 Bi1 2.762(6) 1_554
S5 Bi1 2.941(6) 1_556
S5 Bi4 3.103(6) 2_655
S5 Bi4 3.104(6) 2_656
S6 Bi2 2.938(6) 1_554
S6 Bi3 3.112(6) 1_655
S6 Bi3 3.112(6) 1_654
