#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001648.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_4001648
loop_
_publ_author_name
'Chung, Duck Young'
'Uher, Ctirad'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Sb and Se Substitution in CsBi4Te6: The Semiconductors CsM4Q6(M = Bi, Sb;
 Q = Te, Se), Cs2Bi10Q15, and CsBi5Q8
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1854
_journal_paper_doi               10.1021/cm300490v
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Bi4 Cs Se1.02 Te4.98'
_chemical_formula_weight         1684.76
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.207(5)
_cell_length_b                   4.3452(5)
_cell_length_c                   14.3095(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3122.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15087
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    58.704
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5445
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.006
_refine_diff_density_max         4.028
_refine_diff_density_min         -4.435
_refine_diff_density_rms         0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0514
_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)+(0.0811P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                3457
_reflns_number_total             4727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm300490v_si_001.cif
_cod_data_source_block           CsBi4Te496Se102
_cod_original_cell_volume        3122.5(6)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4001648
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 0.136322(15) 0.0000 0.75252(6) 0.02196(19) Uani 1 2 d S
Bi2 Bi 0.212576(15) 0.5000 -0.08912(6) 0.0237(2) Uani 1 2 d S
Bi3 Bi 0.163368(14) 0.0000 0.09360(6) 0.0226(2) Uani 1 2 d S
Bi4 Bi 0.088851(15) 0.5000 -0.06151(6) 0.0233(2) Uani 1 2 d S
Bi5 Bi 0.233982(15) 0.5000 -0.74269(6) 0.02107(19) Uani 1 2 d S
Bi6 Bi 0.114893(15) 0.5000 0.27814(6) 0.0217(2) Uani 1 2 d S
Bi7 Bi 0.014851(15) 0.0000 0.78898(6) 0.0230(2) Uani 1 2 d S
Bi8 Bi 0.040776(15) 0.0000 0.13940(6) 0.0247(2) Uani 1 2 d S
Cs1 Cs 0.05511(3) 0.0000 0.50819(12) 0.0389(4) Uani 1 2 d S
Cs2 Cs 0.31273(3) 0.0000 -0.51247(12) 0.0377(4) Uani 1 2 d S
Te1 Te 0.15390(3) 0.5000 -0.06948(10) 0.0170(5) Uani 0.823(19) 2 d SP
Se1 Se 0.15390(3) 0.5000 -0.06948(10) 0.0170(5) Uani 0.177(19) 2 d SP
Te2 Te 0.08029(3) 0.0000 0.78622(11) 0.0206(5) Uani 0.796(19) 2 d SP
Se2 Se 0.08029(3) 0.0000 0.78622(11) 0.0206(5) Uani 0.204(19) 2 d SP
Te3 Te 0.12315(3) 0.5000 0.61071(10) 0.0225(5) Uani 0.888(19) 2 d SP
Se3 Se 0.12315(3) 0.5000 0.61071(10) 0.0225(5) Uani 0.112(19) 2 d SP
Te4 Te 0.20265(3) 0.0000 0.75572(10) 0.0196(5) Uani 0.917(19) 2 d SP
Se4 Se 0.20265(3) 0.0000 0.75572(10) 0.0196(5) Uani 0.083(19) 2 d SP
Te5 Te 0.22501(2) 0.0000 0.07606(10) 0.0159(5) Uani 0.83(2) 2 d SP
Se5 Se 0.22501(2) 0.0000 0.07606(10) 0.0159(5) Uani 0.17(2) 2 d SP
Te6 Te 0.10499(3) 0.0000 0.10042(10) 0.0180(4) Uani 0.855(18) 2 d SP
Se6 Se 0.10499(3) 0.0000 0.10042(10) 0.0180(4) Uani 0.145(18) 2 d SP
Te7 Te 0.17545(3) 0.5000 -0.75924(12) 0.0208(5) Uani 0.574(19) 2 d SP
Se7 Se 0.17545(3) 0.5000 -0.75924(12) 0.0208(5) Uani 0.426(19) 2 d SP
Te8 Te 0.12406(3) 0.0000 0.42080(11) 0.0224(5) Uani 0.883(19) 2 d SP
Se8 Se 0.12406(3) 0.0000 0.42080(11) 0.0224(5) Uani 0.117(19) 2 d SP
Te9 Te 0.23908(3) 0.0000 -0.59963(10) 0.0210(5) Uani 0.906(19) 2 d SP
Se9 Se 0.23908(3) 0.0000 -0.59963(10) 0.0210(5) Uani 0.094(19) 2 d SP
Te10 Te 0.05855(3) 0.5000 0.28178(11) 0.0211(5) Uani 0.645(19) 2 d SP
Se10 Se 0.05855(3) 0.5000 0.28178(11) 0.0211(5) Uani 0.355(19) 2 d SP
Te11 Te -0.00729(3) 0.5000 0.35864(11) 0.0251(5) Uani 0.932(18) 2 d SP
Se11 Se -0.00729(3) 0.5000 0.35864(11) 0.0251(5) Uani 0.068(18) 2 d SP
Te12 Te 0.03258(3) 0.5000 -0.03524(11) 0.0210(5) Uani 0.902(19) 2 d SP
Se12 Se 0.03258(3) 0.5000 -0.03524(11) 0.0210(5) Uani 0.098(19) 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se3 Bi1 Te3 0.00(6) 1_545 1_545
Se3 Bi1 Te3 94.47(5) 1_545 .
Te3 Bi1 Te3 94.47(5) 1_545 .
Se3 Bi1 Te2 90.75(4) 1_545 .
Te3 Bi1 Te2 90.75(4) 1_545 .
Te3 Bi1 Te2 90.76(4) . .
Se3 Bi1 Te1 173.36(3) 1_545 1_556
Te3 Bi1 Te1 173.36(3) 1_545 1_556
Te3 Bi1 Te1 92.11(3) . 1_556
Te2 Bi1 Te1 90.06(4) . 1_556
Se3 Bi1 Te1 92.11(3) 1_545 1_546
Te3 Bi1 Te1 92.11(3) 1_545 1_546
Te3 Bi1 Te1 173.36(3) . 1_546
Te2 Bi1 Te1 90.06(4) . 1_546
Te1 Bi1 Te1 81.30(4) 1_556 1_546
Se3 Bi1 Te4 95.91(4) 1_545 .
Te3 Bi1 Te4 95.91(4) 1_545 .
Te3 Bi1 Te4 95.90(4) . .
Te2 Bi1 Te4 170.17(5) . .
Te1 Bi1 Te4 82.50(3) 1_556 .
Te1 Bi1 Te4 82.50(3) 1_546 .
Te1 Bi2 Se4 92.27(3) . 1_554
Te1 Bi2 Te4 92.27(3) . 1_554
Se4 Bi2 Te4 0.00(4) 1_554 1_554
Te1 Bi2 Se4 92.27(3) . 1_564
Se4 Bi2 Se4 89.84(4) 1_554 1_564
Te4 Bi2 Se4 89.84(4) 1_554 1_564
Te1 Bi2 Te4 92.27(3) . 1_564
Se4 Bi2 Te4 89.84(4) 1_554 1_564
Te4 Bi2 Te4 89.84(4) 1_554 1_564
Se4 Bi2 Te4 0.00(5) 1_564 1_564
Te1 Bi2 Se5 171.53(5) . 7
Se4 Bi2 Se5 93.73(3) 1_554 7
Te4 Bi2 Se5 93.73(3) 1_554 7
Se4 Bi2 Se5 93.73(3) 1_564 7
Te4 Bi2 Se5 93.73(3) 1_564 7
Te1 Bi2 Te5 171.53(5) . 7
Se4 Bi2 Te5 93.73(3) 1_554 7
Te4 Bi2 Te5 93.73(3) 1_554 7
Se4 Bi2 Te5 93.73(3) 1_564 7
Te4 Bi2 Te5 93.73(3) 1_564 7
Se5 Bi2 Te5 0.00(5) 7 7
Te1 Bi2 Se5 89.38(3) . 1_565
Se4 Bi2 Se5 177.49(4) 1_554 1_565
Te4 Bi2 Se5 177.49(4) 1_554 1_565
Se4 Bi2 Se5 91.99(3) 1_564 1_565
Te4 Bi2 Se5 91.99(3) 1_564 1_565
Se5 Bi2 Se5 84.44(3) 7 1_565
Te5 Bi2 Se5 84.44(3) 7 1_565
Te1 Bi2 Te5 89.38(3) . 1_565
Se4 Bi2 Te5 177.49(4) 1_554 1_565
Te4 Bi2 Te5 177.49(4) 1_554 1_565
Se4 Bi2 Te5 91.99(3) 1_564 1_565
Te4 Bi2 Te5 91.99(3) 1_564 1_565
Se5 Bi2 Te5 84.44(3) 7 1_565
Te5 Bi2 Te5 84.44(3) 7 1_565
Se5 Bi2 Te5 0.00(4) 1_565 1_565
Te1 Bi2 Te5 89.39(3) . .
Se4 Bi2 Te5 91.99(3) 1_554 .
Te4 Bi2 Te5 91.99(3) 1_554 .
Se4 Bi2 Te5 177.48(4) 1_564 .
Te4 Bi2 Te5 177.48(4) 1_564 .
Se5 Bi2 Te5 84.43(3) 7 .
Te5 Bi2 Te5 84.43(3) 7 .
Se5 Bi2 Te5 86.13(4) 1_565 .
Te5 Bi2 Te5 86.13(4) 1_565 .
Se7 Bi3 Te7 0.00(5) 1_556 1_556
Se7 Bi3 Se7 92.62(5) 1_556 1_546
Te7 Bi3 Se7 92.62(5) 1_556 1_546
Se7 Bi3 Te7 92.62(5) 1_556 1_546
Te7 Bi3 Te7 92.62(5) 1_556 1_546
Se7 Bi3 Te7 0.00(6) 1_546 1_546
Se7 Bi3 Te6 92.70(4) 1_556 .
Te7 Bi3 Te6 92.70(4) 1_556 .
Se7 Bi3 Te6 92.70(4) 1_546 .
Te7 Bi3 Te6 92.70(4) 1_546 .
Se7 Bi3 Te1 90.07(3) 1_556 .
Te7 Bi3 Te1 90.07(3) 1_556 .
Se7 Bi3 Te1 175.48(4) 1_546 .
Te7 Bi3 Te1 175.48(4) 1_546 .
Te6 Bi3 Te1 90.79(3) . .
Se7 Bi3 Te1 175.49(4) 1_556 1_545
Te7 Bi3 Te1 175.49(4) 1_556 1_545
Se7 Bi3 Te1 90.07(3) 1_546 1_545
Te7 Bi3 Te1 90.07(3) 1_546 1_545
Te6 Bi3 Te1 90.79(3) . 1_545
Te1 Bi3 Te1 87.02(4) . 1_545
Se7 Bi3 Se1 175.49(4) 1_556 1_545
Te7 Bi3 Se1 175.49(4) 1_556 1_545
Se7 Bi3 Se1 90.07(3) 1_546 1_545
Te7 Bi3 Se1 90.07(3) 1_546 1_545
Te6 Bi3 Se1 90.79(3) . 1_545
Te1 Bi3 Se1 87.02(4) . 1_545
Te1 Bi3 Se1 0.00(4) 1_545 1_545
Se7 Bi3 Te5 89.08(4) 1_556 .
Te7 Bi3 Te5 89.08(4) 1_556 .
Se7 Bi3 Te5 89.08(4) 1_546 .
Te7 Bi3 Te5 89.08(4) 1_546 .
Te6 Bi3 Te5 177.43(5) . .
Te1 Bi3 Te5 87.34(3) . .
Te1 Bi3 Te5 87.35(3) 1_545 .
Se1 Bi3 Te5 87.35(3) 1_545 .
Te12 Bi4 Se2 94.75(4) . 1_554
Te12 Bi4 Te2 94.75(4) . 1_554
Se2 Bi4 Te2 0.00(4) 1_554 1_554
Te12 Bi4 Se2 94.75(4) . 1_564
Se2 Bi4 Se2 90.94(5) 1_554 1_564
Te2 Bi4 Se2 90.94(5) 1_554 1_564
Te12 Bi4 Te2 94.75(4) . 1_564
Se2 Bi4 Te2 90.94(5) 1_554 1_564
Te2 Bi4 Te2 90.94(5) 1_554 1_564
Se2 Bi4 Te2 0.00(5) 1_564 1_564
Te12 Bi4 Se6 91.61(4) . 1_565
Se2 Bi4 Se6 173.23(4) 1_554 1_565
Te2 Bi4 Se6 173.23(4) 1_554 1_565
Se2 Bi4 Se6 90.84(3) 1_564 1_565
Te2 Bi4 Se6 90.84(3) 1_564 1_565
Te12 Bi4 Te6 91.61(4) . 1_565
Se2 Bi4 Te6 173.23(4) 1_554 1_565
Te2 Bi4 Te6 173.23(4) 1_554 1_565
Se2 Bi4 Te6 90.84(3) 1_564 1_565
Te2 Bi4 Te6 90.84(3) 1_564 1_565
Se6 Bi4 Te6 0.00(6) 1_565 1_565
Te12 Bi4 Te6 91.62(4) . .
Se2 Bi4 Te6 90.84(3) 1_554 .
Te2 Bi4 Te6 90.84(3) 1_554 .
Se2 Bi4 Te6 173.23(4) 1_564 .
Te2 Bi4 Te6 173.23(4) 1_564 .
Se6 Bi4 Te6 86.67(4) 1_565 .
Te6 Bi4 Te6 86.67(4) 1_565 .
Te12 Bi4 Te1 174.80(5) . .
Se2 Bi4 Te1 88.90(4) 1_554 .
Te2 Bi4 Te1 88.90(4) 1_554 .
Se2 Bi4 Te1 88.90(4) 1_564 .
Te2 Bi4 Te1 88.90(4) 1_564 .
Se6 Bi4 Te1 84.61(3) 1_565 .
Te6 Bi4 Te1 84.61(3) 1_565 .
Te6 Bi4 Te1 84.61(3) . .
Te7 Bi5 Se9 90.37(4) . 1_565
Te7 Bi5 Te9 90.37(4) . 1_565
Se9 Bi5 Te9 0.0 1_565 1_565
Te7 Bi5 Te9 90.37(4) . .
Se9 Bi5 Te9 94.38(5) 1_565 .
Te9 Bi5 Te9 94.38(5) 1_565 .
Te7 Bi5 Te4 172.31(5) . 7
Se9 Bi5 Te4 94.85(4) 1_565 7
Te9 Bi5 Te4 94.85(4) 1_565 7
Te9 Bi5 Te4 94.85(4) . 7
Te7 Bi5 Te5 87.38(4) . 1_554
Se9 Bi5 Te5 172.99(3) 1_565 1_554
Te9 Bi5 Te5 172.99(3) 1_565 1_554
Te9 Bi5 Te5 92.27(3) . 1_554
Te4 Bi5 Te5 86.77(3) 7 1_554
Te7 Bi5 Te5 87.38(4) . 1_564
Se9 Bi5 Te5 92.27(3) 1_565 1_564
Te9 Bi5 Te5 92.27(3) 1_565 1_564
Te9 Bi5 Te5 172.99(3) . 1_564
Te4 Bi5 Te5 86.77(3) 7 1_564
Te5 Bi5 Te5 80.99(4) 1_554 1_564
Te7 Bi5 Cs2 53.57(4) . 7_554
Se9 Bi5 Cs2 57.12(3) 1_565 7_554
Te9 Bi5 Cs2 57.12(3) 1_565 7_554
Te9 Bi5 Cs2 57.12(3) . 7_554
Te4 Bi5 Cs2 134.12(4) 7 7_554
Te5 Bi5 Cs2 125.71(3) 1_554 7_554
Te5 Bi5 Cs2 125.71(3) 1_564 7_554
Te10 Bi6 Se8 90.68(4) . 1_565
Te10 Bi6 Te8 90.68(4) . 1_565
Se8 Bi6 Te8 0.00(4) 1_565 1_565
Te10 Bi6 Te8 90.68(4) . .
Se8 Bi6 Te8 94.65(5) 1_565 .
Te8 Bi6 Te8 94.65(5) 1_565 .
Te10 Bi6 Se7 171.71(5) . 1_556
Se8 Bi6 Se7 94.93(4) 1_565 1_556
Te8 Bi6 Se7 94.93(4) 1_565 1_556
Te8 Bi6 Se7 94.93(4) . 1_556
Te10 Bi6 Te7 171.71(5) . 1_556
Se8 Bi6 Te7 94.93(4) 1_565 1_556
Te8 Bi6 Te7 94.93(4) 1_565 1_556
Te8 Bi6 Te7 94.93(4) . 1_556
Se7 Bi6 Te7 0.00(6) 1_556 1_556
Te10 Bi6 Te6 90.58(4) . .
Se8 Bi6 Te6 173.61(3) 1_565 .
Te8 Bi6 Te6 173.61(3) 1_565 .
Te8 Bi6 Te6 91.61(3) . .
Se7 Bi6 Te6 83.18(4) 1_556 .
Te7 Bi6 Te6 83.18(4) 1_556 .
Te10 Bi6 Te6 90.58(4) . 1_565
Se8 Bi6 Te6 91.60(3) 1_565 1_565
Te8 Bi6 Te6 91.60(3) 1_565 1_565
Te8 Bi6 Te6 173.61(3) . 1_565
Se7 Bi6 Te6 83.18(4) 1_556 1_565
Te7 Bi6 Te6 83.18(4) 1_556 1_565
Te6 Bi6 Te6 82.12(4) . 1_565
Te10 Bi6 Cs2 131.84(5) . 7
Se8 Bi6 Cs2 59.15(3) 1_565 7
Te8 Bi6 Cs2 59.15(3) 1_565 7
Te8 Bi6 Cs2 59.15(3) . 7
Se7 Bi6 Cs2 56.44(4) 1_556 7
Te7 Bi6 Cs2 56.44(4) 1_556 7
Te6 Bi6 Cs2 123.70(3) . 7
Te6 Bi6 Cs2 123.71(3) 1_565 7
Se11 Bi7 Te11 0.0 5_556 5_556
Se11 Bi7 Se11 92.72(5) 5_556 5_566
Te11 Bi7 Se11 92.72(5) 5_556 5_566
Se11 Bi7 Te11 92.72(5) 5_556 5_566
Te11 Bi7 Te11 92.72(5) 5_556 5_566
Se11 Bi7 Te11 0.00(4) 5_566 5_566
Se11 Bi7 Bi8 102.95(3) 5_556 5_556
Te11 Bi7 Bi8 102.95(3) 5_556 5_556
Se11 Bi7 Bi8 102.95(3) 5_566 5_556
Te11 Bi7 Bi8 102.95(3) 5_566 5_556
Se11 Bi7 Te12 170.82(4) 5_556 1_556
Te11 Bi7 Te12 170.82(4) 5_556 1_556
Se11 Bi7 Te12 92.19(3) 5_566 1_556
Te11 Bi7 Te12 92.19(3) 5_566 1_556
Bi8 Bi7 Te12 83.47(3) 5_556 1_556
Se11 Bi7 Te12 92.19(3) 5_556 1_546
Te11 Bi7 Te12 92.19(3) 5_556 1_546
Se11 Bi7 Te12 170.82(4) 5_566 1_546
Te11 Bi7 Te12 170.82(4) 5_566 1_546
Bi8 Bi7 Te12 83.47(3) 5_556 1_546
Te12 Bi7 Te12 81.94(4) 1_556 1_546
Se11 Bi7 Te2 89.06(4) 5_556 .
Te11 Bi7 Te2 89.06(4) 5_556 .
Se11 Bi7 Te2 89.06(4) 5_566 .
Te11 Bi7 Te2 89.06(4) 5_566 .
Bi8 Bi7 Te2 162.42(4) 5_556 .
Te12 Bi7 Te2 83.27(3) 1_556 .
Te12 Bi7 Te2 83.27(3) 1_546 .
Te10 Bi8 Se10 92.97(5) . 1_545
Te10 Bi8 Te10 92.97(5) . 1_545
Se10 Bi8 Te10 0.00(6) 1_545 1_545
Te10 Bi8 Bi7 87.33(4) . 5_556
Se10 Bi8 Bi7 87.33(4) 1_545 5_556
Te10 Bi8 Bi7 87.33(4) 1_545 5_556
Te10 Bi8 Te12 90.83(3) . .
Se10 Bi8 Te12 167.52(5) 1_545 .
Te10 Bi8 Te12 167.52(5) 1_545 .
Bi7 Bi8 Te12 104.72(3) 5_556 .
Te10 Bi8 Te12 167.52(5) . 1_545
Se10 Bi8 Te12 90.83(3) 1_545 1_545
Te10 Bi8 Te12 90.83(3) 1_545 1_545
Bi7 Bi8 Te12 104.73(3) 5_556 1_545
Te12 Bi8 Te12 83.09(4) . 1_545
Te10 Bi8 Te6 86.41(4) . .
Se10 Bi8 Te6 86.41(4) 1_545 .
Te10 Bi8 Te6 86.41(4) 1_545 .
Bi7 Bi8 Te6 170.90(4) 5_556 .
Te12 Bi8 Te6 81.97(3) . .
Te12 Bi8 Te6 81.97(3) 1_545 .
Se10 Cs1 Te10 0.00(4) 1_545 1_545
Se10 Cs1 Te10 67.06(4) 1_545 .
Te10 Cs1 Te10 67.06(4) 1_545 .
Se10 Cs1 Te2 140.73(3) 1_545 .
Te10 Cs1 Te2 140.73(3) 1_545 .
Te10 Cs1 Te2 140.73(3) . .
Se10 Cs1 Te8 63.56(4) 1_545 .
Te10 Cs1 Te8 63.56(4) 1_545 .
Te10 Cs1 Te8 63.56(4) . .
Te2 Cs1 Te8 100.52(4) . .
Se10 Cs1 Se11 102.78(3) 1_545 5_556
Te10 Cs1 Se11 102.78(3) 1_545 5_556
Te10 Cs1 Se11 144.90(5) . 5_556
Te2 Cs1 Se11 68.32(4) . 5_556
Te8 Cs1 Se11 144.17(2) . 5_556
Se10 Cs1 Te11 102.78(3) 1_545 5_556
Te10 Cs1 Te11 102.78(3) 1_545 5_556
Te10 Cs1 Te11 144.90(5) . 5_556
Te2 Cs1 Te11 68.32(4) . 5_556
Te8 Cs1 Te11 144.17(2) . 5_556
Se11 Cs1 Te11 0.00(3) 5_556 5_556
Se10 Cs1 Se11 144.90(5) 1_545 5_566
Te10 Cs1 Se11 144.90(5) 1_545 5_566
Te10 Cs1 Se11 102.78(3) . 5_566
Te2 Cs1 Se11 68.32(4) . 5_566
Te8 Cs1 Se11 144.17(2) . 5_566
Se11 Cs1 Se11 65.40(4) 5_556 5_566
Te11 Cs1 Se11 65.40(4) 5_556 5_566
Se10 Cs1 Te11 144.90(5) 1_545 5_566
Te10 Cs1 Te11 144.90(5) 1_545 5_566
Te10 Cs1 Te11 102.78(3) . 5_566
Te2 Cs1 Te11 68.32(4) . 5_566
Te8 Cs1 Te11 144.17(2) . 5_566
Se11 Cs1 Te11 65.40(4) 5_556 5_566
Te11 Cs1 Te11 65.40(4) 5_556 5_566
Se11 Cs1 Te11 0.00(3) 5_566 5_566
Te9 Cs2 Se3 139.70(6) . 7
Te9 Cs2 Te3 139.70(6) . 7
Se3 Cs2 Te3 0.000(16) 7 7
Te9 Cs2 Se7 106.80(5) . 7_554
Se3 Cs2 Se7 113.50(5) 7 7_554
Te3 Cs2 Se7 113.50(5) 7 7_554
Te9 Cs2 Te7 106.80(5) . 7_554
Se3 Cs2 Te7 113.50(5) 7 7_554
Te3 Cs2 Te7 113.50(5) 7 7_554
Se7 Cs2 Te7 0.0 7_554 7_554
Te9 Cs2 Se8 145.978(17) . 7
Se3 Cs2 Se8 53.66(3) 7 7
Te3 Cs2 Se8 53.66(3) 7 7
Se7 Cs2 Se8 72.65(4) 7_554 7
Te7 Cs2 Se8 72.65(4) 7_554 7
Te9 Cs2 Te8 145.978(17) . 7
Se3 Cs2 Te8 53.66(3) 7 7
Te3 Cs2 Te8 53.66(3) 7 7
Se7 Cs2 Te8 72.65(4) 7_554 7
Te7 Cs2 Te8 72.65(4) 7_554 7
Se8 Cs2 Te8 0.00(3) 7 7
Te9 Cs2 Se8 145.978(17) . 7_545
Se3 Cs2 Se8 53.66(3) 7 7_545
Te3 Cs2 Se8 53.66(3) 7 7_545
Se7 Cs2 Se8 72.65(4) 7_554 7_545
Te7 Cs2 Se8 72.65(4) 7_554 7_545
Se8 Cs2 Se8 67.58(3) 7 7_545
Te8 Cs2 Se8 67.58(3) 7 7_545
Te9 Cs2 Te8 145.978(17) . 7_545
Se3 Cs2 Te8 53.66(3) 7 7_545
Te3 Cs2 Te8 53.66(3) 7 7_545
Se7 Cs2 Te8 72.65(4) 7_554 7_545
Te7 Cs2 Te8 72.65(4) 7_554 7_545
Se8 Cs2 Te8 67.58(3) 7 7_545
Te8 Cs2 Te8 67.58(3) 7 7_545
Se8 Cs2 Te8 0.00(3) 7_545 7_545
Te9 Cs2 Se9 55.11(4) . 7_544
Se3 Cs2 Se9 146.485(18) 7 7_544
Te3 Cs2 Se9 146.485(18) 7 7_544
Se7 Cs2 Se9 64.97(4) 7_554 7_544
Te7 Cs2 Se9 64.97(4) 7_554 7_544
Se8 Cs2 Se9 137.61(6) 7 7_544
Te8 Cs2 Se9 137.61(6) 7 7_544
Se8 Cs2 Se9 97.72(3) 7_545 7_544
Te8 Cs2 Se9 97.72(3) 7_545 7_544
Te9 Cs2 Te9 55.11(4) . 7_544
Se3 Cs2 Te9 146.485(18) 7 7_544
Te3 Cs2 Te9 146.485(18) 7 7_544
Se7 Cs2 Te9 64.97(4) 7_554 7_544
Te7 Cs2 Te9 64.97(4) 7_554 7_544
Se8 Cs2 Te9 137.61(6) 7 7_544
Te8 Cs2 Te9 137.61(6) 7 7_544
Se8 Cs2 Te9 97.72(3) 7_545 7_544
Te8 Cs2 Te9 97.72(3) 7_545 7_544
Se9 Cs2 Te9 0.00(4) 7_544 7_544
Bi2 Te1 Bi3 93.20(3) . 1_565
Bi2 Te1 Bi3 93.21(3) . .
Bi3 Te1 Bi3 87.02(4) 1_565 .
Bi2 Te1 Bi1 93.03(4) . 1_554
Bi3 Te1 Bi1 173.14(5) 1_565 1_554
Bi3 Te1 Bi1 95.499(17) . 1_554
Bi2 Te1 Bi1 93.03(4) . 1_564
Bi3 Te1 Bi1 95.499(17) 1_565 1_564
Bi3 Te1 Bi1 173.13(5) . 1_564
Bi1 Te1 Bi1 81.30(4) 1_554 1_564
Bi2 Te1 Bi4 176.76(5) . .
Bi3 Te1 Bi4 89.14(3) 1_565 .
Bi3 Te1 Bi4 89.14(3) . .
Bi1 Te1 Bi4 84.52(3) 1_554 .
Bi1 Te1 Bi4 84.52(3) 1_564 .
Bi1 Te2 Bi4 96.11(4) . 1_556
Bi1 Te2 Bi4 96.11(4) . 1_546
Bi4 Te2 Bi4 90.95(5) 1_556 1_546
Bi1 Te2 Bi7 171.60(6) . .
Bi4 Te2 Bi7 89.77(4) 1_556 .
Bi4 Te2 Bi7 89.77(4) 1_546 .
Bi1 Te2 Cs1 88.41(5) . .
Bi4 Te2 Cs1 134.09(2) 1_556 .
Bi4 Te2 Cs1 134.09(2) 1_546 .
Bi7 Te2 Cs1 83.18(4) . .
Bi1 Te3 Bi1 94.47(5) 1_565 .
Bi1 Te3 Cs2 98.93(4) 1_565 7
Bi1 Te3 Cs2 98.94(4) . 7
Bi1 Te3 Cs1 85.45(3) 1_565 1_565
Bi1 Te3 Cs1 133.96(5) . 1_565
Cs2 Te3 Cs1 126.64(4) 7 1_565
Bi1 Te3 Cs1 133.96(5) 1_565 .
Bi1 Te3 Cs1 85.45(3) . .
Cs2 Te3 Cs1 126.64(4) 7 .
Cs1 Te3 Cs1 63.57(3) 1_565 .
Bi2 Te4 Bi2 89.84(4) 1_556 1_546
Bi2 Te4 Bi5 90.87(3) 1_556 7
Bi2 Te4 Bi5 90.87(3) 1_546 7
Bi2 Te4 Bi1 91.92(3) 1_556 .
Bi2 Te4 Bi1 91.92(3) 1_546 .
Bi5 Te4 Bi1 176.05(5) 7 .
Bi2 Te4 Cs2 167.54(3) 1_556 7_545
Bi2 Te4 Cs2 102.62(2) 1_546 7_545
Bi5 Te4 Cs2 88.83(4) 7 7_545
Bi1 Te4 Cs2 87.84(4) . 7_545
Bi2 Te4 Cs2 102.62(2) 1_556 7
Bi2 Te4 Cs2 167.54(3) 1_546 7
Bi5 Te4 Cs2 88.83(4) 7 7
Bi1 Te4 Cs2 87.84(4) . 7
Cs2 Te4 Cs2 64.92(4) 7_545 7
Bi2 Te5 Bi2 95.56(3) 7 1_545
Bi2 Te5 Bi2 95.57(3) 7 .
Bi2 Te5 Bi2 86.13(4) 1_545 .
Bi2 Te5 Bi3 172.29(5) 7 .
Bi2 Te5 Bi3 90.06(3) 1_545 .
Bi2 Te5 Bi3 90.06(3) . .
Bi2 Te5 Bi5 88.29(3) 7 1_556
Bi2 Te5 Bi5 175.24(4) 1_545 1_556
Bi2 Te5 Bi5 96.299(17) . 1_556
Bi3 Te5 Bi5 85.85(3) . 1_556
Bi2 Te5 Bi5 88.29(3) 7 1_546
Bi2 Te5 Bi5 96.299(16) 1_545 1_546
Bi2 Te5 Bi5 175.24(4) . 1_546
Bi3 Te5 Bi5 85.85(3) . 1_546
Bi5 Te5 Bi5 80.99(4) 1_556 1_546
Bi3 Te6 Bi4 95.46(4) . .
Bi3 Te6 Bi4 95.46(4) . 1_545
Bi4 Te6 Bi4 86.66(4) . 1_545
Bi3 Te6 Bi6 91.19(3) . 1_545
Bi4 Te6 Bi6 172.89(5) . 1_545
Bi4 Te6 Bi6 95.212(17) 1_545 1_545
Bi3 Te6 Bi6 91.19(3) . .
Bi4 Te6 Bi6 95.212(17) . .
Bi4 Te6 Bi6 172.89(5) 1_545 .
Bi6 Te6 Bi6 82.12(4) 1_545 .
Bi3 Te6 Bi8 172.67(5) . .
Bi4 Te6 Bi8 89.87(3) . .
Bi4 Te6 Bi8 89.87(3) 1_545 .
Bi6 Te6 Bi8 83.29(3) 1_545 .
Bi6 Te6 Bi8 83.29(3) . .
Bi5 Te7 Bi3 97.05(4) . 1_554
Bi5 Te7 Bi3 97.05(4) . 1_564
Bi3 Te7 Bi3 92.62(5) 1_554 1_564
Bi5 Te7 Bi6 166.20(7) . 1_554
Bi3 Te7 Bi6 92.46(4) 1_554 1_554
Bi3 Te7 Bi6 92.46(4) 1_564 1_554
Bi5 Te7 Cs2 87.82(5) . 7_554
Bi3 Te7 Cs2 133.15(3) 1_554 7_554
Bi3 Te7 Cs2 133.15(3) 1_564 7_554
Bi6 Te7 Cs2 78.38(4) 1_554 7_554
Bi6 Te8 Bi6 94.64(5) . 1_545
Bi6 Te8 Cs2 80.35(3) . 7
Bi6 Te8 Cs2 130.56(5) 1_545 7
Bi6 Te8 Cs2 130.56(5) . 7_545
Bi6 Te8 Cs2 80.35(3) 1_545 7_545
Cs2 Te8 Cs2 67.59(3) 7 7_545
Bi6 Te8 Cs1 100.75(4) . .
Bi6 Te8 Cs1 100.75(4) 1_545 .
Cs2 Te8 Cs1 128.60(4) 7 .
Cs2 Te8 Cs1 128.60(4) 7_545 .
Bi5 Te9 Bi5 94.38(5) 1_545 .
Bi5 Te9 Cs2 100.24(4) 1_545 .
Bi5 Te9 Cs2 100.24(4) . .
Bi5 Te9 Cs2 84.43(3) 1_545 7_544
Bi5 Te9 Cs2 134.43(5) . 7_544
Cs2 Te9 Cs2 124.88(4) . 7_544
Bi5 Te9 Cs2 134.43(5) 1_545 7_554
Bi5 Te9 Cs2 84.43(3) . 7_554
Cs2 Te9 Cs2 124.88(4) . 7_554
Cs2 Te9 Cs2 65.81(3) 7_544 7_554
Bi6 Te10 Bi8 99.15(4) . 1_565
Bi6 Te10 Bi8 99.15(4) . .
Bi8 Te10 Bi8 92.98(5) 1_565 .
Bi6 Te10 Cs1 102.70(4) . 1_565
Bi8 Te10 Cs1 95.92(3) 1_565 1_565
Bi8 Te10 Cs1 154.73(5) . 1_565
Bi6 Te10 Cs1 102.70(4) . .
Bi8 Te10 Cs1 154.73(5) 1_565 .
Bi8 Te10 Cs1 95.92(3) . .
Cs1 Te10 Cs1 67.06(4) 1_565 .
Bi7 Te11 Bi7 92.72(5) 5_556 5_566
Bi7 Te11 Cs1 86.32(3) 5_556 5_556
Bi7 Te11 Cs1 135.86(5) 5_566 5_556
Bi7 Te11 Cs1 135.86(5) 5_556 5_566
Bi7 Te11 Cs1 86.32(3) 5_566 5_566
Cs1 Te11 Cs1 65.40(4) 5_556 5_566
Bi7 Te11 Cs1 87.94(3) 5_556 .
Bi7 Te11 Cs1 136.91(5) 5_566 .
Cs1 Te11 Cs1 87.19(4) 5_556 .
Cs1 Te11 Cs1 121.54(4) 5_566 .
Bi7 Te11 Cs1 136.91(5) 5_556 1_565
Bi7 Te11 Cs1 87.94(3) 5_566 1_565
Cs1 Te11 Cs1 121.54(4) 5_556 1_565
Cs1 Te11 Cs1 87.20(4) 5_566 1_565
Cs1 Te11 Cs1 63.94(3) . 1_565
Bi4 Te12 Bi8 96.51(4) . 1_565
Bi4 Te12 Bi8 96.51(4) . .
Bi8 Te12 Bi8 83.09(4) 1_565 .
Bi4 Te12 Bi7 91.86(4) . 1_554
Bi8 Te12 Bi7 171.58(5) 1_565 1_554
Bi8 Te12 Bi7 96.862(17) . 1_554
Bi4 Te12 Bi7 91.86(4) . 1_564
Bi8 Te12 Bi7 96.863(17) 1_565 1_564
Bi8 Te12 Bi7 171.58(5) . 1_564
Bi7 Te12 Bi7 81.95(4) 1_554 1_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Se3 2.9594(11) 1_545
Bi1 Te3 2.9594(11) 1_545
Bi1 Te3 2.9594(11) .
Bi1 Te2 3.0007(16) .
Bi1 Te1 3.3350(12) 1_556
Bi1 Te1 3.3350(12) 1_546
Bi1 Te4 3.3880(16) .
Bi2 Te1 3.0721(15) .
Bi2 Se4 3.0769(11) 1_554
Bi2 Te4 3.0769(11) 1_554
Bi2 Se4 3.0769(11) 1_564
Bi2 Te4 3.0769(11) 1_564
Bi2 Se5 3.1652(15) 7
Bi2 Te5 3.1652(15) 7
Bi2 Se5 3.1818(12) 1_565
Bi2 Te5 3.1818(12) 1_565
Bi2 Te5 3.1818(12) .
Bi3 Se7 3.0046(12) 1_556
Bi3 Te7 3.0046(12) 1_556
Bi3 Se7 3.0046(12) 1_546
Bi3 Te7 3.0046(12) 1_546
Bi3 Te6 3.0102(15) .
Bi3 Te1 3.1557(12) .
Bi3 Te1 3.1557(12) 1_545
Bi3 Se1 3.1557(12) 1_545
Bi3 Te5 3.2148(14) .
Bi4 Te12 2.9778(16) .
Bi4 Se2 3.0475(12) 1_554
Bi4 Te2 3.0475(12) 1_554
Bi4 Se2 3.0475(12) 1_564
Bi4 Te2 3.0475(12) 1_564
Bi4 Se6 3.1660(12) 1_565
Bi4 Te6 3.1660(12) 1_565
Bi4 Te6 3.1660(12) .
Bi4 Te1 3.3549(15) .
Bi5 Te7 2.9599(17) .
Bi5 Se9 2.9614(12) 1_565
Bi5 Te9 2.9614(12) 1_565
Bi5 Te9 2.9614(12) .
Bi5 Te4 3.2861(15) 7
Bi5 Te5 3.3456(12) 1_554
Bi5 Te5 3.3456(12) 1_564
Bi5 Cs2 4.7398(19) 7_554
Bi6 Te10 2.8960(17) .
Bi6 Se8 2.9552(11) 1_565
Bi6 Te8 2.9552(11) 1_565
Bi6 Te8 2.9552(11) .
Bi6 Se7 3.2482(17) 1_556
Bi6 Te7 3.2482(17) 1_556
Bi6 Te6 3.3077(12) .
Bi6 Te6 3.3077(12) 1_565
Bi6 Cs2 4.4859(18) 7
Bi7 Se11 3.0021(12) 5_556
Bi7 Te11 3.0021(12) 5_556
Bi7 Se11 3.0021(12) 5_566
Bi7 Te11 3.0021(12) 5_566
Bi7 Bi8 3.2103(12) 5_556
Bi7 Te12 3.3135(13) 1_556
Bi7 Te12 3.3135(13) 1_546
Bi7 Te2 3.3591(16) .
Bi8 Te10 2.9958(12) .
Bi8 Se10 2.9958(12) 1_545
Bi8 Te10 2.9958(12) 1_545
Bi8 Bi7 3.2101(12) 5_556
Bi8 Te12 3.2759(13) .
Bi8 Te12 3.2759(13) 1_545
Bi8 Te6 3.4408(16) .
Cs1 Se10 3.933(2) 1_545
Cs1 Te10 3.933(2) 1_545
Cs1 Te10 3.933(2) .
Cs1 Te2 3.935(2) .
Cs1 Te8 3.969(2) .
Cs1 Se11 4.0215(19) 5_556
Cs1 Te11 4.0215(19) 5_556
Cs1 Se11 4.0215(19) 5_566
Cs1 Te11 4.0215(19) 5_566
Cs2 Te9 3.734(2) .
Cs2 Se3 3.816(2) 7
Cs2 Te3 3.816(2) 7
Cs2 Se7 3.816(2) 7_554
Cs2 Te7 3.816(2) 7_554
Cs2 Se8 3.9064(17) 7
Cs2 Te8 3.9064(17) 7
Cs2 Se8 3.9064(17) 7_545
Cs2 Te8 3.9064(17) 7_545
Cs2 Se9 3.9994(18) 7_544
Cs2 Te9 3.9994(18) 7_544
Te1 Bi3 3.1557(12) 1_565
Te1 Bi1 3.3350(12) 1_554
Te1 Bi1 3.3350(12) 1_564
Te2 Bi4 3.0475(12) 1_556
Te2 Bi4 3.0475(12) 1_546
Te3 Bi1 2.9593(11) 1_565
Te3 Cs2 3.816(2) 7
Te3 Cs1 4.1247(18) 1_565
Te4 Bi2 3.0769(11) 1_556
Te4 Bi2 3.0769(11) 1_546
Te4 Bi5 3.2864(15) 7
Te4 Cs2 4.048(2) 7_545
Te4 Cs2 4.048(2) 7
Te5 Bi2 3.1649(15) 7
Te5 Bi2 3.1818(12) 1_545
Te5 Bi5 3.3456(12) 1_556
Te5 Bi5 3.3456(12) 1_546
Te6 Bi4 3.1660(12) 1_545
Te6 Bi6 3.3077(12) 1_545
Te7 Bi3 3.0047(12) 1_554
Te7 Bi3 3.0047(12) 1_564
Te7 Bi6 3.2483(17) 1_554
Te7 Cs2 3.816(2) 7_554
Te8 Bi6 2.9552(11) 1_545
Te8 Cs2 3.9062(17) 7
Te8 Cs2 3.9062(17) 7_545
Te9 Bi5 2.9614(12) 1_545
Te9 Cs2 3.9993(18) 7_544
Te9 Cs2 3.9993(18) 7_554
Te10 Bi8 2.9957(12) 1_565
Te10 Cs1 3.933(2) 1_565
Te11 Bi7 3.0021(12) 5_556
Te11 Bi7 3.0021(12) 5_566
Te11 Cs1 4.0214(19) 5_556
Te11 Cs1 4.0214(19) 5_566
Te11 Cs1 4.1035(19) 1_565
Te12 Bi8 3.2759(13) 1_565
Te12 Bi7 3.3134(13) 1_554
Te12 Bi7 3.3134(13) 1_564
