#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:28:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180264 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115033.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_7115033
loop_
_publ_author_name
'Mrotzek, Antje'
'Iordanidis, Lykourgos'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Cs1--xSn1--xBi9+xSe15 and Cs1.5--3xBi9.5+xSe15: members of the homologous
 superseries Am[M1+lSe2+l]2m[M1+2l+nSe3+3l+n] (A = alkali metal, M = Sn
 and Bi) allowing structural evolution in three different dimensions
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1648
_journal_paper_doi               10.1039/b103870m
_journal_year                    2001
_chemical_formula_sum            'Bi9.63 Cs1.11 Se15'
_chemical_formula_weight         3344.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.350(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.547(9)
_cell_length_b                   4.1620(13)
_cell_length_c                   14.132(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1576.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4803
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    72.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black-sil
_exptl_crystal_density_diffrn    7.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2741
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.938
_refine_diff_density_min         -3.738
_refine_diff_density_rms         0.704
_refine_ls_extinction_coef       0.00016(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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0524
_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)+(0.0848P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                1735
_reflns_number_total             2087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103870m.txt
_cod_data_source_block           Cs1.5-3xBi9.5+xSe15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7115033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Bi1 Bi 0.30613(3) 0.0000 0.96393(7) 0.0166(3) Uani 1 2 d S
Bi2 Bi 0.42549(3) -0.5000 0.88863(7) 0.0159(3) Uani 1 2 d S
Bi3 Bi 0.45092(3) -1.0000 1.17170(7) 0.0188(3) Uani 1 2 d S
Bi4 Bi 0.31332(3) 0.0000 0.56948(7) 0.0159(3) Uani 1 2 d S
Bi5 Bi 0.33512(6) -1.5000 1.32121(15) 0.0273(4) Uani 0.815(4) 2 d SP
Cs1 Cs 0.3252(4) -1.5000 1.2804(9) 0.016(2) Uiso 0.185(4) 2 d SP
Cs2 Cs 0.5000 -0.5000 0.5000 0.122(5) Uani 0.739(14) 4 d SP
Se1 Se 0.37622(8) -0.5000 1.06563(18) 0.0164(5) Uani 1 2 d S
Se2 Se 0.36147(8) 0.0000 0.79798(18) 0.0150(5) Uani 1 2 d S
Se3 Se 0.5000 -1.0000 1.0000 0.0132(6) Uani 1 4 d S
Se4 Se 0.26234(8) 0.0000 1.12909(18) 0.0156(5) Uani 1 2 d S
Se5 Se 0.48280(8) -0.5000 0.74093(19) 0.0171(5) Uani 1 2 d S
Se6 Se 0.25902(8) 0.0000 0.37890(17) 0.0135(5) Uani 1 2 d S
Se7 Se 0.37398(8) -0.5000 0.52100(18) 0.0154(5) Uani 1 2 d S
Se8 Se 0.40765(11) -1.0000 1.3346(2) 0.0299(6) 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
Se Se -0.0929 2.2259 '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
Se4 Bi1 Se4 90.98(7) . 7_547
Se4 Bi1 Se4 90.98(6) . 7_557
Se4 Bi1 Se4 91.28(7) 7_547 7_557
Se4 Bi1 Se1 87.40(6) . 1_565
Se4 Bi1 Se1 178.00(7) 7_547 1_565
Se4 Bi1 Se1 89.92(5) 7_557 1_565
Se4 Bi1 Se1 87.40(6) . .
Se4 Bi1 Se1 89.92(5) 7_547 .
Se4 Bi1 Se1 178.00(7) 7_557 .
Se1 Bi1 Se1 88.82(7) 1_565 .
Se4 Bi1 Se2 175.38(7) . .
Se4 Bi1 Se2 92.25(6) 7_547 .
Se4 Bi1 Se2 92.25(6) 7_557 .
Se1 Bi1 Se2 89.30(6) 1_565 .
Se1 Bi1 Se2 89.29(6) . .
Se4 Bi1 Cs1 102.46(15) . 7_537
Se4 Bi1 Cs1 46.67(5) 7_547 7_537
Se4 Bi1 Cs1 46.67(5) 7_557 7_537
Se1 Bi1 Cs1 134.90(4) 1_565 7_537
Se1 Bi1 Cs1 134.90(4) . 7_537
Se2 Bi1 Cs1 82.17(15) . 7_537
Se2 Bi2 Se2 94.44(8) . 1_545
Se2 Bi2 Se5 93.45(7) . .
Se2 Bi2 Se5 93.45(7) 1_545 .
Se2 Bi2 Se3 90.38(4) . 1_565
Se2 Bi2 Se3 174.99(4) 1_545 1_565
Se5 Bi2 Se3 87.62(4) . 1_565
Se2 Bi2 Se3 174.99(4) . .
Se2 Bi2 Se3 90.38(4) 1_545 .
Se5 Bi2 Se3 87.62(4) . .
Se3 Bi2 Se3 84.78(3) 1_565 .
Se2 Bi2 Se1 91.26(6) . .
Se2 Bi2 Se1 91.26(6) 1_545 .
Se5 Bi2 Se1 173.07(7) . .
Se3 Bi2 Se1 87.26(4) 1_565 .
Se3 Bi2 Se1 87.26(4) . .
Se8 Bi3 Se5 89.75(7) . 5_647
Se8 Bi3 Se5 89.75(7) . 5_637
Se5 Bi3 Se5 93.61(8) 5_647 5_637
Se8 Bi3 Se3 178.57(7) . .
Se5 Bi3 Se3 89.27(6) 5_647 .
Se5 Bi3 Se3 89.27(6) 5_637 .
Se8 Bi3 Se1 92.09(7) . .
Se5 Bi3 Se1 90.39(5) 5_647 .
Se5 Bi3 Se1 175.60(6) 5_637 .
Se3 Bi3 Se1 88.95(6) . .
Se8 Bi3 Se1 92.09(7) . 1_545
Se5 Bi3 Se1 175.60(6) 5_647 1_545
Se5 Bi3 Se1 90.39(5) 5_637 1_545
Se3 Bi3 Se1 88.96(6) . 1_545
Se1 Bi3 Se1 85.56(6) . 1_545
Se8 Bi3 Cs1 40.19(14) . .
Se5 Bi3 Cs1 129.90(14) 5_647 .
Se5 Bi3 Cs1 88.95(11) 5_637 .
Se3 Bi3 Cs1 140.82(14) . .
Se1 Bi3 Cs1 89.89(11) . .
Se1 Bi3 Cs1 51.93(15) 1_545 .
Se8 Bi3 Cs1 40.19(14) . 1_565
Se5 Bi3 Cs1 88.95(11) 5_647 1_565
Se5 Bi3 Cs1 129.90(14) 5_637 1_565
Se3 Bi3 Cs1 140.82(13) . 1_565
Se1 Bi3 Cs1 51.93(15) . 1_565
Se1 Bi3 Cs1 89.88(11) 1_545 1_565
Cs1 Bi3 Cs1 53.81(11) . 1_565
Se6 Bi4 Se7 88.92(6) . .
Se6 Bi4 Se7 88.92(6) . 1_565
Se7 Bi4 Se7 93.81(8) . 1_565
Se6 Bi4 Se6 89.81(6) . 7_546
Se7 Bi4 Se6 90.63(5) . 7_546
Se7 Bi4 Se6 175.36(5) 1_565 7_546
Se6 Bi4 Se6 89.81(6) . 7_556
Se7 Bi4 Se6 175.36(5) . 7_556
Se7 Bi4 Se6 90.63(5) 1_565 7_556
Se6 Bi4 Se6 84.90(6) 7_546 7_556
Se6 Bi4 Se2 172.03(7) . .
Se7 Bi4 Se2 96.51(6) . .
Se7 Bi4 Se2 96.51(6) 1_565 .
Se6 Bi4 Se2 84.32(6) 7_546 .
Se6 Bi4 Se2 84.32(6) 7_556 .
Se6 Bi4 Cs1 43.73(12) . 1_564
Se7 Bi4 Cs1 45.57(12) . 1_564
Se7 Bi4 Cs1 87.23(9) 1_565 1_564
Se6 Bi4 Cs1 94.93(9) 7_546 1_564
Se6 Bi4 Cs1 133.50(12) 7_556 1_564
Se2 Bi4 Cs1 142.07(12) . 1_564
Se6 Bi4 Cs1 43.73(12) . 1_574
Se7 Bi4 Cs1 87.23(9) . 1_574
Se7 Bi4 Cs1 45.57(12) 1_565 1_574
Se6 Bi4 Cs1 133.50(12) 7_546 1_574
Se6 Bi4 Cs1 94.93(9) 7_556 1_574
Se2 Bi4 Cs1 142.07(12) . 1_574
Cs1 Bi4 Cs1 53.01(14) 1_564 1_574
Cs1 Bi5 Se7 174.6(10) . 1_546
Cs1 Bi5 Se8 103.2(7) . 1_545
Se7 Bi5 Se8 80.40(9) 1_546 1_545
Cs1 Bi5 Se8 103.2(7) . .
Se7 Bi5 Se8 80.40(9) 1_546 .
Se8 Bi5 Se8 93.35(10) 1_545 .
Cs1 Bi5 Se6 93.8(8) . 1_536
Se7 Bi5 Se6 82.07(7) 1_546 1_536
Se8 Bi5 Se6 89.92(6) 1_545 1_536
Se8 Bi5 Se6 161.37(10) . 1_536
Cs1 Bi5 Se6 93.8(8) . 1_546
Se7 Bi5 Se6 82.07(7) 1_546 1_546
Se8 Bi5 Se6 161.37(10) 1_545 1_546
Se8 Bi5 Se6 89.92(6) . 1_546
Se6 Bi5 Se6 81.43(6) 1_536 1_546
Cs1 Bi5 Cs1 82.08(17) . 1_545
Se7 Bi5 Cs1 97.89(16) 1_546 1_545
Se8 Bi5 Cs1 46.45(14) 1_545 1_545
Se8 Bi5 Cs1 138.77(15) . 1_545
Se6 Bi5 Cs1 50.44(14) 1_536 1_545
Se6 Bi5 Cs1 130.94(15) 1_546 1_545
Cs1 Bi5 Cs1 82.08(15) . 1_565
Se7 Bi5 Cs1 97.89(16) 1_546 1_565
Se8 Bi5 Cs1 138.77(15) 1_545 1_565
Se8 Bi5 Cs1 46.45(14) . 1_565
Se6 Bi5 Cs1 130.94(15) 1_536 1_565
Se6 Bi5 Cs1 50.44(14) 1_546 1_565
Cs1 Bi5 Cs1 164.2(3) 1_545 1_565
Cs1 Bi5 Cs2 135.9(10) . 1_546
Se7 Bi5 Cs2 49.49(5) 1_546 1_546
Se8 Bi5 Cs2 52.10(6) 1_545 1_546
Se8 Bi5 Cs2 52.10(6) . 1_546
Se6 Bi5 Cs2 118.50(6) 1_536 1_546
Se6 Bi5 Cs2 118.50(6) 1_546 1_546
Cs1 Bi5 Cs2 95.68(14) 1_545 1_546
Cs1 Bi5 Cs2 95.68(14) 1_565 1_546
Bi5 Cs1 Se8 66.1(6) . 1_545
Bi5 Cs1 Se8 66.1(6) . .
Se8 Cs1 Se8 86.2(3) 1_545 .
Bi5 Cs1 Se4 136.6(4) . 1_535
Se8 Cs1 Se4 88.90(12) 1_545 1_535
Se8 Cs1 Se4 150.7(4) . 1_535
Bi5 Cs1 Se4 136.6(4) . 1_545
Se8 Cs1 Se4 150.7(4) 1_545 1_545
Se8 Cs1 Se4 88.90(12) . 1_545
Se4 Cs1 Se4 81.4(3) 1_535 1_545
Bi5 Cs1 Se6 76.0(8) . 1_536
Se8 Cs1 Se6 85.11(15) 1_545 1_536
Se8 Cs1 Se6 141.4(4) . 1_536
Se4 Cs1 Se6 66.57(13) 1_535 1_536
Se4 Cs1 Se6 115.4(3) 1_545 1_536
Bi5 Cs1 Se6 76.0(8) . 1_546
Se8 Cs1 Se6 141.4(4) 1_545 1_546
Se8 Cs1 Se6 85.12(15) . 1_546
Se4 Cs1 Se6 115.4(3) 1_535 1_546
Se4 Cs1 Se6 66.57(13) 1_545 1_546
Se6 Cs1 Se6 78.8(2) 1_536 1_546
Bi5 Cs1 Se7 4.5(8) . 1_546
Se8 Cs1 Se7 69.1(2) 1_545 1_546
Se8 Cs1 Se7 69.1(2) . 1_546
Se4 Cs1 Se7 135.0(2) 1_535 1_546
Se4 Cs1 Se7 135.0(2) 1_545 1_546
Se6 Cs1 Se7 72.6(2) 1_536 1_546
Se6 Cs1 Se7 72.6(2) 1_546 1_546
Bi5 Cs1 Se1 130.4(11) . 1_545
Se8 Cs1 Se1 78.5(2) 1_545 1_545
Se8 Cs1 Se1 78.5(2) . 1_545
Se4 Cs1 Se1 72.2(2) 1_535 1_545
Se4 Cs1 Se1 72.2(2) 1_545 1_545
Se6 Cs1 Se1 135.7(2) 1_536 1_545
Se6 Cs1 Se1 135.7(2) 1_546 1_545
Se7 Cs1 Se1 134.9(3) 1_546 1_545
Bi5 Cs1 Cs1 90.001(9) . 1_565
Se8 Cs1 Cs1 133.10(13) 1_545 1_565
Se8 Cs1 Cs1 46.91(14) . 1_565
Se4 Cs1 Cs1 130.69(15) 1_535 1_565
Se4 Cs1 Cs1 49.31(15) 1_545 1_565
Se6 Cs1 Cs1 129.37(12) 1_536 1_565
Se6 Cs1 Cs1 50.62(12) 1_546 1_565
Se7 Cs1 Cs1 90.000(2) 1_546 1_565
Se1 Cs1 Cs1 90.000(1) 1_545 1_565
Bi5 Cs1 Cs1 90.001(6) . 1_545
Se8 Cs1 Cs1 46.91(14) 1_545 1_545
Se8 Cs1 Cs1 133.10(13) . 1_545
Se4 Cs1 Cs1 49.31(15) 1_535 1_545
Se4 Cs1 Cs1 130.69(14) 1_545 1_545
Se6 Cs1 Cs1 50.62(12) 1_536 1_545
Se6 Cs1 Cs1 129.37(12) 1_546 1_545
Se7 Cs1 Cs1 90.000(1) 1_546 1_545
Se1 Cs1 Cs1 90.000(1) 1_545 1_545
Cs1 Cs1 Cs1 179.998(9) 1_565 1_545
Bi5 Cs1 Bi5 82.08(15) . 1_565
Se8 Cs1 Bi5 128.4(3) 1_545 1_565
Se8 Cs1 Bi5 42.90(4) . 1_565
Se4 Cs1 Bi5 138.2(3) 1_535 1_565
Se4 Cs1 Bi5 56.93(4) 1_545 1_565
Se6 Cs1 Bi5 126.5(3) 1_536 1_565
Se6 Cs1 Bi5 48.58(5) 1_546 1_565
Se7 Cs1 Bi5 82.10(15) 1_546 1_565
Se1 Cs1 Bi5 95.12(15) 1_545 1_565
Cs1 Cs1 Bi5 7.92(15) 1_565 1_565
Cs1 Cs1 Bi5 172.08(15) 1_545 1_565
Bi5 Cs1 Bi5 82.08(15) . 1_545
Se8 Cs1 Bi5 42.90(4) 1_545 1_545
Se8 Cs1 Bi5 128.4(3) . 1_545
Se4 Cs1 Bi5 56.93(4) 1_535 1_545
Se4 Cs1 Bi5 138.2(3) 1_545 1_545
Se6 Cs1 Bi5 48.58(5) 1_536 1_545
Se6 Cs1 Bi5 126.5(3) 1_546 1_545
Se7 Cs1 Bi5 82.10(15) 1_546 1_545
Se1 Cs1 Bi5 95.12(15) 1_545 1_545
Cs1 Cs1 Bi5 172.08(15) 1_565 1_545
Cs1 Cs1 Bi5 7.92(15) 1_545 1_545
Bi5 Cs1 Bi5 164.2(3) 1_565 1_545
Bi5 Cs1 Bi1 154.1(11) . 7_537
Se8 Cs1 Bi1 129.0(2) 1_545 7_537
Se8 Cs1 Bi1 129.0(2) . 7_537
Se4 Cs1 Bi1 41.56(14) 1_535 7_537
Se4 Cs1 Bi1 41.56(14) 1_545 7_537
Se6 Cs1 Bi1 84.0(2) 1_536 7_537
Se6 Cs1 Bi1 84.0(2) 1_546 7_537
Se7 Cs1 Bi1 149.6(3) 1_546 7_537
Se1 Cs1 Bi1 75.5(2) 1_545 7_537
Cs1 Cs1 Bi1 89.999(1) 1_565 7_537
Cs1 Cs1 Bi1 89.999(1) 1_545 7_537
Bi5 Cs1 Bi1 97.12(14) 1_565 7_537
Bi5 Cs1 Bi1 97.12(14) 1_545 7_537
Bi5 Cs1 Bi3 96.5(9) . 1_545
Se8 Cs1 Bi3 36.79(13) 1_545 1_545
Se8 Cs1 Bi3 79.5(2) . 1_545
Se4 Cs1 Bi3 79.34(17) 1_535 1_545
Se4 Cs1 Bi3 113.9(3) 1_545 1_545
Se6 Cs1 Bi3 112.94(7) 1_536 1_545
Se6 Cs1 Bi3 164.6(2) 1_546 1_545
Se7 Cs1 Bi3 100.5(2) 1_546 1_545
Se1 Cs1 Bi3 41.68(10) 1_545 1_545
Cs1 Cs1 Bi3 116.91(5) 1_565 1_545
Cs1 Cs1 Bi3 63.10(6) 1_545 1_545
Bi5 Cs1 Bi3 117.63(19) 1_565 1_545
Bi5 Cs1 Bi3 64.36(9) 1_545 1_545
Bi1 Cs1 Bi3 106.6(2) 7_537 1_545
Bi5 Cs1 Bi3 96.5(9) . .
Se8 Cs1 Bi3 79.5(2) 1_545 .
Se8 Cs1 Bi3 36.79(13) . .
Se4 Cs1 Bi3 113.9(3) 1_535 .
Se4 Cs1 Bi3 79.34(17) 1_545 .
Se6 Cs1 Bi3 164.6(2) 1_536 .
Se6 Cs1 Bi3 112.94(7) 1_546 .
Se7 Cs1 Bi3 100.5(2) 1_546 .
Se1 Cs1 Bi3 41.68(10) 1_545 .
Cs1 Cs1 Bi3 63.10(6) 1_565 .
Cs1 Cs1 Bi3 116.91(6) 1_545 .
Bi5 Cs1 Bi3 64.37(9) 1_565 .
Bi5 Cs1 Bi3 117.63(19) 1_545 .
Bi1 Cs1 Bi3 106.6(2) 7_537 .
Bi3 Cs1 Bi3 53.81(11) 1_545 .
Se5 Cs2 Se5 180.0 . 5_646
Se5 Cs2 Se7 115.49(5) . 5_646
Se5 Cs2 Se7 64.51(5) 5_646 5_646
Se5 Cs2 Se7 64.51(5) . .
Se5 Cs2 Se7 115.49(5) 5_646 .
Se7 Cs2 Se7 180.0 5_646 .
Se5 Cs2 Se8 112.60(5) . 1_554
Se5 Cs2 Se8 67.40(5) 5_646 1_554
Se7 Cs2 Se8 119.54(5) 5_646 1_554
Se7 Cs2 Se8 60.46(5) . 1_554
Se5 Cs2 Se8 112.60(5) . 1_564
Se5 Cs2 Se8 67.40(5) 5_646 1_564
Se7 Cs2 Se8 119.54(5) 5_646 1_564
Se7 Cs2 Se8 60.46(5) . 1_564
Se8 Cs2 Se8 68.94(6) 1_554 1_564
Se5 Cs2 Se8 67.40(5) . 5_647
Se5 Cs2 Se8 112.60(5) 5_646 5_647
Se7 Cs2 Se8 60.46(5) 5_646 5_647
Se7 Cs2 Se8 119.54(5) . 5_647
Se8 Cs2 Se8 180.0 1_554 5_647
Se8 Cs2 Se8 111.06(6) 1_564 5_647
Se5 Cs2 Se8 67.40(5) . 5_637
Se5 Cs2 Se8 112.60(5) 5_646 5_637
Se7 Cs2 Se8 60.46(5) 5_646 5_637
Se7 Cs2 Se8 119.54(5) . 5_637
Se8 Cs2 Se8 111.06(6) 1_554 5_637
Se8 Cs2 Se8 180.0 1_564 5_637
Se8 Cs2 Se8 68.94(6) 5_647 5_637
Se5 Cs2 Cs2 90.0 . 1_545
Se5 Cs2 Cs2 90.0 5_646 1_545
Se7 Cs2 Cs2 90.000(1) 5_646 1_545
Se7 Cs2 Cs2 90.000(1) . 1_545
Se8 Cs2 Cs2 55.53(3) 1_554 1_545
Se8 Cs2 Cs2 124.47(3) 1_564 1_545
Se8 Cs2 Cs2 124.47(3) 5_647 1_545
Se8 Cs2 Cs2 55.53(3) 5_637 1_545
Se5 Cs2 Cs2 90.0 . 1_565
Se5 Cs2 Cs2 90.0 5_646 1_565
Se7 Cs2 Cs2 90.0 5_646 1_565
Se7 Cs2 Cs2 90.0 . 1_565
Se8 Cs2 Cs2 124.47(3) 1_554 1_565
Se8 Cs2 Cs2 55.53(3) 1_564 1_565
Se8 Cs2 Cs2 55.53(3) 5_647 1_565
Se8 Cs2 Cs2 124.47(3) 5_637 1_565
Cs2 Cs2 Cs2 180.0 1_545 1_565
Se5 Cs2 Bi5 78.98(5) . 5_637
Se5 Cs2 Bi5 101.02(5) 5_646 5_637
Se7 Cs2 Bi5 36.50(5) 5_646 5_637
Se7 Cs2 Bi5 143.50(5) . 5_637
Se8 Cs2 Bi5 142.13(3) 1_554 5_637
Se8 Cs2 Bi5 142.13(3) 1_564 5_637
Se8 Cs2 Bi5 37.87(3) 5_647 5_637
Se8 Cs2 Bi5 37.87(3) 5_637 5_637
Cs2 Cs2 Bi5 90.000(1) 1_545 5_637
Cs2 Cs2 Bi5 90.0 1_565 5_637
Se5 Cs2 Bi5 101.02(5) . 1_564
Se5 Cs2 Bi5 78.98(5) 5_646 1_564
Se7 Cs2 Bi5 143.50(5) 5_646 1_564
Se7 Cs2 Bi5 36.50(5) . 1_564
Se8 Cs2 Bi5 37.87(3) 1_554 1_564
Se8 Cs2 Bi5 37.87(3) 1_564 1_564
Se8 Cs2 Bi5 142.13(3) 5_647 1_564
Se8 Cs2 Bi5 142.13(3) 5_637 1_564
Cs2 Cs2 Bi5 90.0 1_545 1_564
Cs2 Cs2 Bi5 90.0 1_565 1_564
Bi5 Cs2 Bi5 179.999(1) 5_637 1_564
Se5 Cs2 Cs1 74.45(13) . 5_637
Se5 Cs2 Cs1 105.55(13) 5_646 5_637
Se7 Cs2 Cs1 41.04(14) 5_646 5_637
Se7 Cs2 Cs1 138.96(14) . 5_637
Se8 Cs2 Cs1 143.68(5) 1_554 5_637
Se8 Cs2 Cs1 143.68(5) 1_564 5_637
Se8 Cs2 Cs1 36.32(5) 5_647 5_637
Se8 Cs2 Cs1 36.32(5) 5_637 5_637
Cs2 Cs2 Cs1 90.0 1_545 5_637
Cs2 Cs2 Cs1 90.000(1) 1_565 5_637
Bi5 Cs2 Cs1 4.54(12) 5_637 5_637
Bi5 Cs2 Cs1 175.46(12) 1_564 5_637
Se5 Cs2 Cs1 105.55(13) . 1_564
Se5 Cs2 Cs1 74.45(13) 5_646 1_564
Se7 Cs2 Cs1 138.96(14) 5_646 1_564
Se7 Cs2 Cs1 41.04(14) . 1_564
Se8 Cs2 Cs1 36.32(5) 1_554 1_564
Se8 Cs2 Cs1 36.32(5) 1_564 1_564
Se8 Cs2 Cs1 143.68(5) 5_647 1_564
Se8 Cs2 Cs1 143.68(5) 5_637 1_564
Cs2 Cs2 Cs1 90.000(1) 1_545 1_564
Cs2 Cs2 Cs1 90.0 1_565 1_564
Bi5 Cs2 Cs1 175.46(12) 5_637 1_564
Bi5 Cs2 Cs1 4.54(12) 1_564 1_564
Cs1 Cs2 Cs1 180.0 5_637 1_564
Bi1 Se1 Bi1 88.82(7) . 1_545
Bi1 Se1 Bi3 92.81(3) . 1_565
Bi1 Se1 Bi3 178.28(6) 1_545 1_565
Bi1 Se1 Bi3 178.28(6) . .
Bi1 Se1 Bi3 92.81(3) 1_545 .
Bi3 Se1 Bi3 85.56(6) 1_565 .
Bi1 Se1 Bi2 88.08(6) . .
Bi1 Se1 Bi2 88.08(6) 1_545 .
Bi3 Se1 Bi2 91.43(6) 1_565 .
Bi3 Se1 Bi2 91.43(6) . .
Bi1 Se1 Cs1 94.04(13) . 1_565
Bi1 Se1 Cs1 94.04(14) 1_545 1_565
Bi3 Se1 Cs1 86.39(14) 1_565 1_565
Bi3 Se1 Cs1 86.39(14) . 1_565
Bi2 Se1 Cs1 177.03(19) . 1_565
Bi2 Se2 Bi2 94.44(7) . 1_565
Bi2 Se2 Bi1 91.24(6) . .
Bi2 Se2 Bi1 91.24(7) 1_565 .
Bi2 Se2 Bi4 121.76(6) . .
Bi2 Se2 Bi4 121.76(6) 1_565 .
Bi1 Se2 Bi4 127.37(8) . .
Bi3 Se3 Bi3 180.0 . 5_637
Bi3 Se3 Bi2 87.64(3) . 5_647
Bi3 Se3 Bi2 92.36(3) 5_637 5_647
Bi3 Se3 Bi2 92.36(3) . 1_545
Bi3 Se3 Bi2 87.64(3) 5_637 1_545
Bi2 Se3 Bi2 179.999(1) 5_647 1_545
Bi3 Se3 Bi2 87.64(3) . 5_637
Bi3 Se3 Bi2 92.36(3) 5_637 5_637
Bi2 Se3 Bi2 84.78(3) 5_647 5_637
Bi2 Se3 Bi2 95.22(3) 1_545 5_637
Bi3 Se3 Bi2 92.36(3) . .
Bi3 Se3 Bi2 87.64(3) 5_637 .
Bi2 Se3 Bi2 95.22(3) 5_647 .
Bi2 Se3 Bi2 84.78(3) 1_545 .
Bi2 Se3 Bi2 180.00(3) 5_637 .
Bi1 Se4 Bi1 89.02(6) . 7_547
Bi1 Se4 Bi1 89.02(6) . 7_557
Bi1 Se4 Bi1 91.29(7) 7_547 7_557
Bi1 Se4 Cs1 106.3(2) . 1_575
Bi1 Se4 Cs1 164.4(2) 7_547 1_575
Bi1 Se4 Cs1 91.77(14) 7_557 1_575
Bi1 Se4 Cs1 106.3(2) . 1_565
Bi1 Se4 Cs1 91.77(14) 7_547 1_565
Bi1 Se4 Cs1 164.4(2) 7_557 1_565
Cs1 Se4 Cs1 81.4(3) 1_575 1_565
Bi3 Se5 Bi3 93.61(8) 5_647 5_637
Bi3 Se5 Bi2 95.10(7) 5_647 .
Bi3 Se5 Bi2 95.10(7) 5_637 .
Bi3 Se5 Cs2 101.63(6) 5_647 .
Bi3 Se5 Cs2 101.63(6) 5_637 .
Bi2 Se5 Cs2 155.41(8) . .
Bi4 Se6 Bi4 90.19(6) . 7_546
Bi4 Se6 Bi4 90.19(6) . 7_556
Bi4 Se6 Bi4 84.90(6) 7_546 7_556
Bi4 Se6 Bi5 90.54(7) . 1_574
Bi4 Se6 Bi5 178.12(7) 7_546 1_574
Bi4 Se6 Bi5 96.83(3) 7_556 1_574
Bi4 Se6 Bi5 90.54(7) . 1_564
Bi4 Se6 Bi5 96.83(3) 7_546 1_564
Bi4 Se6 Bi5 178.12(7) 7_556 1_564
Bi5 Se6 Bi5 81.43(6) 1_574 1_564
Bi4 Se6 Cs1 100.7(2) . 1_574
Bi4 Se6 Cs1 168.9(2) 7_546 1_574
Bi4 Se6 Cs1 97.18(11) 7_556 1_574
Bi5 Se6 Cs1 10.15(19) 1_574 1_574
Bi5 Se6 Cs1 80.98(12) 1_564 1_574
Bi4 Se6 Cs1 100.7(2) . 1_564
Bi4 Se6 Cs1 97.18(11) 7_546 1_564
Bi4 Se6 Cs1 168.9(2) 7_556 1_564
Bi5 Se6 Cs1 80.98(12) 1_574 1_564
Bi5 Se6 Cs1 10.15(19) 1_564 1_564
Cs1 Se6 Cs1 78.8(2) 1_574 1_564
Bi5 Se7 Bi4 97.73(6) 1_564 1_545
Bi5 Se7 Bi4 97.73(6) 1_564 .
Bi4 Se7 Bi4 93.81(8) 1_545 .
Bi5 Se7 Cs1 0.94(17) 1_564 1_564
Bi4 Se7 Cs1 97.10(12) 1_545 1_564
Bi4 Se7 Cs1 97.10(12) . 1_564
Bi5 Se7 Cs2 94.01(7) 1_564 .
Bi4 Se7 Cs2 131.21(4) 1_545 .
Bi4 Se7 Cs2 131.21(4) . .
Cs1 Se7 Cs2 94.94(17) 1_564 .
Bi3 Se8 Bi5 111.44(9) . .
Bi3 Se8 Bi5 111.44(9) . 1_565
Bi5 Se8 Bi5 93.35(10) . 1_565
Bi3 Se8 Cs1 103.0(2) . .
Bi5 Se8 Cs1 10.7(2) . .
Bi5 Se8 Cs1 90.65(15) 1_565 .
Bi3 Se8 Cs1 103.0(2) . 1_565
Bi5 Se8 Cs1 90.65(15) . 1_565
Bi5 Se8 Cs1 10.7(2) 1_565 1_565
Cs1 Se8 Cs1 86.2(3) . 1_565
Bi3 Se8 Cs2 99.07(7) . 1_556
Bi5 Se8 Cs2 145.49(11) . 1_556
Bi5 Se8 Cs2 90.03(5) 1_565 1_556
Cs1 Se8 Cs2 156.0(3) . 1_556
Cs1 Se8 Cs2 98.04(17) 1_565 1_556
Bi3 Se8 Cs2 99.07(7) . 1_546
Bi5 Se8 Cs2 90.03(5) . 1_546
Bi5 Se8 Cs2 145.49(11) 1_565 1_546
Cs1 Se8 Cs2 98.04(17) . 1_546
Cs1 Se8 Cs2 156.0(3) 1_565 1_546
Cs2 Se8 Cs2 68.94(6) 1_556 1_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Se4 2.864(3) .
Bi1 Se4 2.9105(18) 7_547
Bi1 Se4 2.9105(18) 7_557
Bi1 Se1 2.9736(18) 1_565
Bi1 Se1 2.9737(18) .
Bi1 Se2 3.078(3) .
Bi1 Cs1 4.385(12) 7_537
Bi2 Se2 2.8352(17) .
Bi2 Se2 2.8352(17) 1_545
Bi2 Se5 2.893(3) .
Bi2 Se3 3.0869(9) 1_565
Bi2 Se3 3.0869(9) .
Bi2 Se1 3.109(3) .
Bi3 Se8 2.827(3) .
Bi3 Se5 2.8544(18) 5_647
Bi3 Se5 2.8544(18) 5_637
Bi3 Se3 3.0381(12) .
Bi3 Se1 3.0640(18) .
Bi3 Se1 3.0641(18) 1_545
Bi3 Cs1 4.599(9) .
Bi3 Cs1 4.599(9) 1_565
Bi4 Se6 2.762(3) .
Bi4 Se7 2.8498(18) .
Bi4 Se7 2.8498(18) 1_565
Bi4 Se6 3.0832(18) 7_546
Bi4 Se6 3.0832(18) 7_556
Bi4 Se2 3.195(3) .
Bi4 Cs1 4.663(11) 1_564
Bi4 Cs1 4.663(11) 1_574
Bi5 Cs1 0.579(11) .
Bi5 Se7 2.779(3) 1_546
Bi5 Se8 2.861(2) 1_545
Bi5 Se8 2.861(2) .
Bi5 Se6 3.190(2) 1_536
Bi5 Se6 3.190(2) 1_546
Bi5 Cs1 4.202(2) 1_545
Bi5 Cs1 4.202(2) 1_565
Bi5 Cs2 4.660(2) 1_546
Cs1 Se8 3.046(8) 1_545
Cs1 Se8 3.046(8) .
Cs1 Se4 3.192(9) 1_535
Cs1 Se4 3.192(9) 1_545
Cs1 Se6 3.280(8) 1_536
Cs1 Se6 3.280(8) 1_546
Cs1 Se7 3.356(13) 1_546
Cs1 Se1 3.627(12) 1_545
Cs1 Cs1 4.1620(13) 1_565
Cs1 Cs1 4.1620(13) 1_545
Cs1 Bi5 4.202(2) 1_565
Cs1 Bi5 4.202(2) 1_545
Cs1 Bi1 4.385(12) 7_537
Cs1 Bi3 4.599(9) 1_545
Cs2 Se5 3.544(3) .
Cs2 Se5 3.544(3) 5_646
Cs2 Se7 3.552(2) 5_646
Cs2 Se7 3.552(2) .
Cs2 Se8 3.677(3) 1_554
Cs2 Se8 3.677(3) 1_564
Cs2 Se8 3.677(3) 5_647
Cs2 Se8 3.677(3) 5_637
Cs2 Cs2 4.1620(13) 1_545
Cs2 Cs2 4.1620(13) 1_565
Cs2 Bi5 4.660(2) 5_637
Cs2 Bi5 4.660(2) 1_564
Cs2 Cs1 5.092(11) 5_637
Cs2 Cs1 5.092(11) 1_564
Se1 Bi1 2.9737(18) 1_545
Se1 Bi3 3.0640(18) 1_565
Se1 Cs1 3.627(12) 1_565
Se2 Bi2 2.8352(17) 1_565
Se3 Bi3 3.0382(13) 5_637
Se3 Bi2 3.0869(9) 5_647
Se3 Bi2 3.0869(9) 1_545
Se3 Bi2 3.0869(9) 5_637
Se4 Bi1 2.9105(18) 7_547
Se4 Bi1 2.9105(18) 7_557
Se4 Cs1 3.192(9) 1_575
Se4 Cs1 3.192(9) 1_565
Se5 Bi3 2.8544(18) 5_647
Se5 Bi3 2.8544(18) 5_637
Se6 Bi4 3.0832(18) 7_546
Se6 Bi4 3.0832(18) 7_556
Se6 Bi5 3.190(2) 1_574
Se6 Bi5 3.190(2) 1_564
Se6 Cs1 3.280(8) 1_574
Se6 Cs1 3.280(8) 1_564
Se7 Bi5 2.779(3) 1_564
Se7 Bi4 2.8498(18) 1_545
Se7 Cs1 3.356(13) 1_564
Se8 Bi5 2.861(2) 1_565
Se8 Cs1 3.046(8) 1_565
Se8 Cs2 3.677(3) 1_556
Se8 Cs2 3.677(3) 1_546
