#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:22:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178896 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/25/4112588.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_4112588
loop_
_publ_author_name
'Duck-Young Chung'
'Tim P. Hogan'
'Melissa Rocci-Lane'
'Paul Brazis'
'John R. Ireland'
'Carl R. Kannewurf'
'Marina Bastea'
'Ctirad Uher'
'Mercouri G. Kanatzidis'
_publ_section_title
;
 A New Thermoelectric Material: CsBi4Te6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6414
_journal_page_last               6428
_journal_paper_doi               10.1021/ja039885f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Bi4 Cs Te6'
_chemical_formula_weight         1734.43
_chemical_name_common            'Cs Bi4 Te6'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.9205(8)
_cell_length_b                   4.40250(10)
_cell_length_c                   14.5118(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3250.75(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18450
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    55.899
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            silvery_white
_exptl_crystal_density_diffrn    7.088
_exptl_crystal_description       needle
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.028
_refine_diff_density_max         4.344
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.691
_refine_ls_extinction_coef       0.000076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1127
_refine_ls_wR_factor_obs         0.1017
_reflns_number_observed          3292
_reflns_number_total             4373
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja039885fsi20031201_110022.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4112588
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.136169(14) 0.0000 0.75024(6) 0.0171(2) Uani 1 d S
Bi2 Bi 0.212381(14) 0.5000 -0.08876(6) 0.0183(2) Uani 1 d S
Bi3 Bi 0.162835(14) 0.0000 0.09208(6) 0.0177(2) Uani 1 d S
Bi4 Bi 0.088572(14) 0.5000 -0.06274(6) 0.0179(2) Uani 1 d S
Bi5 Bi 0.235344(15) 0.5000 -0.74095(5) 0.0167(2) Uani 1 d S
Bi6 Bi 0.114635(14) 0.5000 0.27824(6) 0.0169(2) Uani 1 d S
Bi7 Bi 0.015035(14) 0.0000 0.78779(6) 0.0183(2) Uani 1 d S
Bi8 Bi 0.039580(15) 0.0000 0.13651(6) 0.0185(2) Uani 1 d S
Cs1 Cs 0.05431(3) 0.0000 0.50898(10) 0.0263(3) Uani 1 d S
Cs2 Cs 0.31298(3) 0.0000 -0.51628(10) 0.0281(3) Uani 1 d S
Te1 Te 0.15333(2) 0.5000 -0.07218(9) 0.0144(3) Uani 1 d S
Te2 Te 0.08001(2) 0.0000 0.78454(10) 0.0162(3) Uani 1 d S
Te3 Te 0.12264(3) 0.5000 0.60887(9) 0.0184(3) Uani 1 d S
Te4 Te 0.20202(2) 0.0000 0.75610(9) 0.0162(3) Uani 1 d S
Te5 Te 0.22500(2) 0.0000 0.07662(9) 0.0139(3) Uani 1 d S
Te6 Te 0.10432(2) 0.0000 0.10033(9) 0.0153(3) Uani 1 d S
Te7 Te 0.17567(2) 0.5000 -0.75700(10) 0.0163(3) Uani 1 d S
Te8 Te 0.12358(3) 0.0000 0.42133(10) 0.0182(3) Uani 1 d S
Te9 Te 0.23955(3) 0.0000 -0.59816(10) 0.0180(3) Uani 1 d S
Te10 Te 0.05752(2) 0.5000 0.28111(10) 0.0176(3) Uani 1 d S
Te11 Te -0.00758(3) 0.5000 0.35923(10) 0.0191(3) Uani 1 d S
Te12 Te 0.03219(2) 0.5000 -0.03833(10) 0.0171(3) Uani 1 d S
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'
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
Te3 Bi1 Te3 94.58(4) 1_545 .
Te3 Bi1 Te2 90.59(3) 1_545 .
Te3 Bi1 Te2 90.59(3) . .
Te3 Bi1 Te1 173.47(3) 1_545 1_556
Te3 Bi1 Te1 91.94(2) . 1_556
Te2 Bi1 Te1 89.48(3) . 1_556
Te3 Bi1 Te1 91.94(2) 1_545 1_546
Te3 Bi1 Te1 173.47(3) . 1_546
Te2 Bi1 Te1 89.48(3) . 1_546
Te1 Bi1 Te1 81.53(3) 1_556 1_546
Te3 Bi1 Te4 96.58(3) 1_545 .
Te3 Bi1 Te4 96.58(3) . .
Te2 Bi1 Te4 169.41(4) . .
Te1 Bi1 Te4 82.51(3) 1_556 .
Te1 Bi1 Te4 82.51(3) 1_546 .
Te4 Bi2 Te4 89.82(4) 1_554 1_564
Te4 Bi2 Te1 91.41(3) 1_554 .
Te4 Bi2 Te1 91.41(3) 1_564 .
Te4 Bi2 Te5 93.83(3) 1_554 7
Te4 Bi2 Te5 93.83(3) 1_564 7
Te1 Bi2 Te5 172.60(4) . 7
Te4 Bi2 Te5 177.64(3) 1_554 1_565
Te4 Bi2 Te5 92.05(2) 1_564 1_565
Te1 Bi2 Te5 89.99(3) . 1_565
Te5 Bi2 Te5 84.61(3) 7 1_565
Te4 Bi2 Te5 92.05(2) 1_554 .
Te4 Bi2 Te5 177.64(3) 1_564 .
Te1 Bi2 Te5 89.99(3) . .
Te5 Bi2 Te5 84.60(3) 7 .
Te5 Bi2 Te5 86.05(4) 1_565 .
Te6 Bi3 Te7 92.75(3) . 1_556
Te6 Bi3 Te7 92.75(3) . 1_546
Te7 Bi3 Te7 91.12(4) 1_556 1_546
Te6 Bi3 Te1 91.25(3) . .
Te7 Bi3 Te1 91.00(2) 1_556 .
Te7 Bi3 Te1 175.37(4) 1_546 .
Te6 Bi3 Te1 91.25(3) . 1_545
Te7 Bi3 Te1 175.38(4) 1_556 1_545
Te7 Bi3 Te1 91.00(2) 1_546 1_545
Te1 Bi3 Te1 86.59(4) . 1_545
Te6 Bi3 Te5 178.35(4) . .
Te7 Bi3 Te5 88.40(3) 1_556 .
Te7 Bi3 Te5 88.40(3) 1_546 .
Te1 Bi3 Te5 87.55(3) . .
Te1 Bi3 Te5 87.55(3) 1_545 .
Te12 Bi4 Te2 94.57(3) . 1_554
Te12 Bi4 Te2 94.57(3) . 1_564
Te2 Bi4 Te2 90.77(4) 1_554 1_564
Te12 Bi4 Te6 91.38(3) . 1_565
Te2 Bi4 Te6 173.60(4) 1_554 1_565
Te2 Bi4 Te6 91.11(2) 1_564 1_565
Te12 Bi4 Te6 91.39(3) . .
Te2 Bi4 Te6 91.11(2) 1_554 .
Te2 Bi4 Te6 173.59(4) 1_564 .
Te6 Bi4 Te6 86.38(4) 1_565 .
Te12 Bi4 Te1 175.66(4) . .
Te2 Bi4 Te1 88.47(3) 1_554 .
Te2 Bi4 Te1 88.47(3) 1_564 .
Te6 Bi4 Te1 85.46(3) 1_565 .
Te6 Bi4 Te1 85.46(3) . .
Te9 Bi5 Te9 94.35(4) . 1_565
Te9 Bi5 Te7 89.19(3) . .
Te9 Bi5 Te7 89.20(3) 1_565 .
Te9 Bi5 Te4 96.24(3) . 7
Te9 Bi5 Te4 96.24(3) 1_565 7
Te7 Bi5 Te4 171.99(4) . 7
Te9 Bi5 Te5 92.36(2) . 1_554
Te9 Bi5 Te5 172.01(3) 1_565 1_554
Te7 Bi5 Te5 86.57(3) . 1_554
Te4 Bi5 Te5 87.32(3) 7 1_554
Te9 Bi5 Te5 172.01(3) . 1_564
Te9 Bi5 Te5 92.36(2) 1_565 1_564
Te7 Bi5 Te5 86.57(3) . 1_564
Te4 Bi5 Te5 87.32(3) 7 1_564
Te5 Bi5 Te5 80.63(3) 1_554 1_564
Te10 Bi6 Te8 90.45(3) . 1_565
Te10 Bi6 Te8 90.45(3) . .
Te8 Bi6 Te8 94.48(4) 1_565 .
Te10 Bi6 Te7 172.07(5) . 1_556
Te8 Bi6 Te7 94.92(3) 1_565 1_556
Te8 Bi6 Te7 94.93(3) . 1_556
Te10 Bi6 Te6 90.22(3) . .
Te8 Bi6 Te6 173.74(3) 1_565 .
Te8 Bi6 Te6 91.73(2) . .
Te7 Bi6 Te6 83.80(3) 1_556 .
Te10 Bi6 Te6 90.22(3) . 1_565
Te8 Bi6 Te6 91.73(2) 1_565 1_565
Te8 Bi6 Te6 173.74(3) . 1_565
Te7 Bi6 Te6 83.81(3) 1_556 1_565
Te6 Bi6 Te6 82.04(3) . 1_565
Te10 Bi6 Cs2 131.43(4) . 7
Te8 Bi6 Cs2 59.05(3) 1_565 7
Te8 Bi6 Cs2 59.05(3) . 7
Te7 Bi6 Cs2 56.50(3) 1_556 7
Te6 Bi6 Cs2 124.27(3) . 7
Te6 Bi6 Cs2 124.28(3) 1_565 7
Te11 Bi7 Te11 92.94(4) 5_556 5_566
Te11 Bi7 Bi8 103.93(3) 5_556 5_556
Te11 Bi7 Bi8 103.93(3) 5_566 5_556
Te11 Bi7 Te12 171.18(4) 5_556 1_556
Te11 Bi7 Te12 91.76(2) 5_566 1_556
Bi8 Bi7 Te12 82.14(3) 5_556 1_556
Te11 Bi7 Te12 91.76(2) 5_556 1_546
Te11 Bi7 Te12 171.18(4) 5_566 1_546
Bi8 Bi7 Te12 82.14(3) 5_556 1_546
Te12 Bi7 Te12 82.65(4) 1_556 1_546
Te11 Bi7 Te2 88.74(3) 5_556 .
Te11 Bi7 Te2 88.74(3) 5_566 .
Bi8 Bi7 Te2 161.37(4) 5_556 .
Te12 Bi7 Te2 83.90(3) 1_556 .
Te12 Bi7 Te2 83.90(3) 1_546 .
Te10 Bi8 Te10 92.17(4) . 1_545
Te10 Bi8 Bi7 86.27(3) . 5_556
Te10 Bi8 Bi7 86.26(3) 1_545 5_556
Te10 Bi8 Te12 167.05(4) . 1_545
Te10 Bi8 Te12 91.16(2) 1_545 1_545
Bi7 Bi8 Te12 106.45(3) 5_556 1_545
Te10 Bi8 Te12 91.16(2) . .
Te10 Bi8 Te12 167.05(4) 1_545 .
Bi7 Bi8 Te12 106.45(3) 5_556 .
Te12 Bi8 Te12 82.97(4) 1_545 .
Te2 Cs1 Te10 140.71(3) . 1_545
Te2 Cs1 Te10 140.71(3) . .
Te10 Cs1 Te10 66.71(3) 1_545 .
Te2 Cs1 Te11 68.53(3) . 5_556
Te10 Cs1 Te11 102.68(2) 1_545 5_556
Te10 Cs1 Te11 145.12(5) . 5_556
Te2 Cs1 Te11 68.53(3) . 5_566
Te10 Cs1 Te11 145.12(5) 1_545 5_566
Te10 Cs1 Te11 102.69(2) . 5_566
Te11 Cs1 Te11 66.23(3) 5_556 5_566
Te2 Cs1 Te8 100.12(4) . .
Te10 Cs1 Te8 63.56(3) 1_545 .
Te10 Cs1 Te8 63.56(3) . .
Te11 Cs1 Te8 143.71(2) 5_556 .
Te11 Cs1 Te8 143.71(2) 5_566 .
Te2 Cs1 Te11 126.98(3) . .
Te10 Cs1 Te11 90.82(4) 1_545 .
Te10 Cs1 Te11 55.19(3) . .
Te11 Cs1 Te11 93.55(3) 5_556 .
Te11 Cs1 Te11 58.70(4) 5_566 .
Te8 Cs1 Te11 118.75(4) . .
Te2 Cs1 Te11 126.98(3) . 1_545
Te10 Cs1 Te11 55.19(3) 1_545 1_545
Te10 Cs1 Te11 90.82(4) . 1_545
Te11 Cs1 Te11 58.70(4) 5_556 1_545
Te11 Cs1 Te11 93.55(3) 5_566 1_545
Te8 Cs1 Te11 118.75(4) . 1_545
Te11 Cs1 Te11 64.29(3) . 1_545
Te2 Cs1 Te3 63.73(3) . 1_545
Te10 Cs1 Te3 79.93(3) 1_545 1_545
Te10 Cs1 Te3 113.82(4) . 1_545
Te11 Cs1 Te3 95.58(3) 5_556 1_545
Te11 Cs1 Te3 132.26(5) 5_566 1_545
Te8 Cs1 Te3 50.44(3) . 1_545
Te11 Cs1 Te3 168.21(5) . 1_545
Te11 Cs1 Te3 114.75(2) 1_545 1_545
Te2 Cs1 Te3 63.73(3) . .
Te10 Cs1 Te3 113.83(4) 1_545 .
Te10 Cs1 Te3 79.92(3) . .
Te11 Cs1 Te3 132.26(5) 5_556 .
Te11 Cs1 Te3 95.58(3) 5_566 .
Te8 Cs1 Te3 50.44(3) . .
Te11 Cs1 Te3 114.75(2) . .
Te11 Cs1 Te3 168.21(5) 1_545 .
Te3 Cs1 Te3 63.53(3) 1_545 .
Te2 Cs1 Cs1 90.0 . 1_565
Te10 Cs1 Cs1 123.36(2) 1_545 1_565
Te10 Cs1 Cs1 56.64(2) . 1_565
Te11 Cs1 Cs1 123.115(14) 5_556 1_565
Te11 Cs1 Cs1 56.887(14) 5_566 1_565
Te8 Cs1 Cs1 90.0 . 1_565
Te11 Cs1 Cs1 57.854(15) . 1_565
Te11 Cs1 Cs1 122.145(15) 1_545 1_565
Te3 Cs1 Cs1 121.764(14) 1_545 1_565
Te3 Cs1 Cs1 58.236(14) . 1_565
Te2 Cs1 Cs1 90.001(1) . 1_545
Te10 Cs1 Cs1 56.64(2) 1_545 1_545
Te10 Cs1 Cs1 123.36(2) . 1_545
Te11 Cs1 Cs1 56.887(14) 5_556 1_545
Te11 Cs1 Cs1 123.115(14) 5_566 1_545
Te8 Cs1 Cs1 90.0 . 1_545
Te11 Cs1 Cs1 122.146(15) . 1_545
Te11 Cs1 Cs1 57.854(15) 1_545 1_545
Te3 Cs1 Cs1 58.236(14) 1_545 1_545
Te3 Cs1 Cs1 121.764(14) . 1_545
Cs1 Cs1 Cs1 180.00(11) 1_565 1_545
Te9 Cs2 Te3 141.92(5) . 7
Te9 Cs2 Te7 105.09(4) . 7_554
Te3 Cs2 Te7 112.99(4) 7 7_554
Te9 Cs2 Te8 145.88(2) . 7
Te3 Cs2 Te8 53.31(3) 7 7
Te7 Cs2 Te8 72.52(3) 7_554 7
Te9 Cs2 Te8 145.88(2) . 7_545
Te3 Cs2 Te8 53.31(3) 7 7_545
Te7 Cs2 Te8 72.52(3) 7_554 7_545
Te8 Cs2 Te8 67.29(3) 7 7_545
Te9 Cs2 Te4 73.72(3) . 7_545
Te3 Cs2 Te4 74.46(3) 7 7_545
Te7 Cs2 Te4 146.91(2) 7_554 7_545
Te8 Cs2 Te4 127.01(4) 7 7_545
Te8 Cs2 Te4 90.07(3) 7_545 7_545
Te9 Cs2 Te4 73.72(3) . 7
Te3 Cs2 Te4 74.46(3) 7 7
Te7 Cs2 Te4 146.91(2) 7_554 7
Te8 Cs2 Te4 90.07(3) 7 7
Te8 Cs2 Te4 127.01(4) 7_545 7
Te4 Cs2 Te4 65.66(3) 7_545 7
Te9 Cs2 Te9 54.16(3) . 7_544
Te3 Cs2 Te9 146.70(2) 7 7_544
Te7 Cs2 Te9 64.26(3) 7_554 7_544
Te8 Cs2 Te9 136.77(5) 7 7_544
Te8 Cs2 Te9 97.72(3) 7_545 7_544
Te4 Cs2 Te9 91.52(3) 7_545 7_544
Te4 Cs2 Te9 127.45(4) 7 7_544
Te9 Cs2 Te9 54.16(3) . 7_554
Te3 Cs2 Te9 146.70(2) 7 7_554
Te7 Cs2 Te9 64.26(3) 7_554 7_554
Te8 Cs2 Te9 97.72(3) 7 7_554
Te8 Cs2 Te9 136.77(5) 7_545 7_554
Te4 Cs2 Te9 127.45(4) 7_545 7_554
Te4 Cs2 Te9 91.52(3) 7 7_554
Te9 Cs2 Te9 64.88(3) 7_544 7_554
Te9 Cs2 Cs2 90.0 . 1_545
Te3 Cs2 Cs2 90.002(1) 7 1_545
Te7 Cs2 Cs2 90.0 7_554 1_545
Te8 Cs2 Cs2 123.65(2) 7 1_545
Te8 Cs2 Cs2 56.36(2) 7_545 1_545
Te4 Cs2 Cs2 57.17(2) 7_545 1_545
Te4 Cs2 Cs2 122.83(2) 7 1_545
Te9 Cs2 Cs2 57.560(14) 7_544 1_545
Te9 Cs2 Cs2 122.435(14) 7_554 1_545
Te9 Cs2 Cs2 90.0 . 1_565
Te3 Cs2 Cs2 90.0 7 1_565
Te7 Cs2 Cs2 90.0 7_554 1_565
Te8 Cs2 Cs2 56.36(2) 7 1_565
Te8 Cs2 Cs2 123.65(2) 7_545 1_565
Te4 Cs2 Cs2 122.83(2) 7_545 1_565
Te4 Cs2 Cs2 57.17(2) 7 1_565
Te9 Cs2 Cs2 122.435(14) 7_544 1_565
Te9 Cs2 Cs2 57.560(14) 7_554 1_565
Cs2 Cs2 Cs2 180.00(11) 1_545 1_565
Te9 Cs2 Bi6 150.25(4) . 7
Te3 Cs2 Bi6 67.83(3) 7 7
Te7 Cs2 Bi6 45.16(3) 7_554 7
Te8 Cs2 Bi6 40.33(2) 7 7
Te8 Cs2 Bi6 40.33(2) 7_545 7
Te4 Cs2 Bi6 129.53(3) 7_545 7
Te4 Cs2 Bi6 129.53(3) 7 7
Te9 Cs2 Bi6 101.93(3) 7_544 7
Te9 Cs2 Bi6 101.93(3) 7_554 7
Cs2 Cs2 Bi6 90.0 1_545 7
Cs2 Cs2 Bi6 90.0 1_565 7
Bi2 Te1 Bi3 92.80(3) . 1_565
Bi2 Te1 Bi3 92.81(3) . .
Bi3 Te1 Bi3 86.59(4) 1_565 .
Bi2 Te1 Bi1 93.16(3) . 1_554
Bi3 Te1 Bi1 173.53(4) 1_565 1_554
Bi3 Te1 Bi1 95.630(14) . 1_554
Bi2 Te1 Bi1 93.16(3) . 1_564
Bi3 Te1 Bi1 95.630(14) 1_565 1_564
Bi3 Te1 Bi1 173.52(4) . 1_564
Bi1 Te1 Bi1 81.52(3) 1_554 1_564
Bi2 Te1 Bi4 177.94(5) . .
Bi3 Te1 Bi4 88.70(3) 1_565 .
Bi3 Te1 Bi4 88.69(3) . .
Bi1 Te1 Bi4 85.28(3) 1_554 .
Bi1 Te1 Bi4 85.28(3) 1_564 .
Bi1 Te2 Bi4 96.39(3) . 1_556
Bi1 Te2 Bi4 96.39(3) . 1_546
Bi4 Te2 Bi4 90.77(4) 1_556 1_546
Bi1 Te2 Bi7 171.59(5) . .
Bi4 Te2 Bi7 89.50(3) 1_556 .
Bi4 Te2 Bi7 89.50(3) 1_546 .
Bi1 Te2 Cs1 88.63(4) . .
Bi4 Te2 Cs1 134.10(2) 1_556 .
Bi4 Te2 Cs1 134.10(2) 1_546 .
Bi7 Te2 Cs1 82.96(4) . .
Bi1 Te3 Bi1 94.58(4) 1_565 .
Bi1 Te3 Cs2 97.92(3) 1_565 7
Bi1 Te3 Cs2 97.92(3) . 7
Bi1 Te3 Cs1 133.74(4) 1_565 .
Bi1 Te3 Cs1 85.28(3) . .
Cs2 Te3 Cs1 128.01(4) 7 .
Bi1 Te3 Cs1 85.28(3) 1_565 1_565
Bi1 Te3 Cs1 133.73(4) . 1_565
Cs2 Te3 Cs1 128.01(4) 7 1_565
Cs1 Te3 Cs1 63.53(3) . 1_565
Bi2 Te4 Bi2 89.82(4) 1_556 1_546
Bi2 Te4 Bi5 91.00(3) 1_556 7
Bi2 Te4 Bi5 91.00(3) 1_546 7
Bi2 Te4 Bi1 92.64(3) 1_556 .
Bi2 Te4 Bi1 92.64(3) 1_546 .
Bi5 Te4 Bi1 174.86(5) 7 .
Bi2 Te4 Cs2 167.90(3) 1_556 7_545
Bi2 Te4 Cs2 102.26(2) 1_546 7_545
Bi5 Te4 Cs2 88.08(3) 7 7_545
Bi1 Te4 Cs2 87.60(3) . 7_545
Bi2 Te4 Cs2 102.26(2) 1_556 7
Bi2 Te4 Cs2 167.90(3) 1_546 7
Bi5 Te4 Cs2 88.08(3) 7 7
Bi1 Te4 Cs2 87.60(3) . 7
Cs2 Te4 Cs2 65.66(3) 7_545 7
Bi2 Te5 Bi2 95.40(3) 7 1_545
Bi2 Te5 Bi2 95.40(3) 7 .
Bi2 Te5 Bi2 86.05(4) 1_545 .
Bi2 Te5 Bi3 173.08(5) 7 .
Bi2 Te5 Bi3 89.65(3) 1_545 .
Bi2 Te5 Bi3 89.65(3) . .
Bi2 Te5 Bi5 87.49(3) 7 1_556
Bi2 Te5 Bi5 175.91(4) 1_545 1_556
Bi2 Te5 Bi5 96.581(13) . 1_556
Bi3 Te5 Bi5 87.24(3) . 1_556
Bi2 Te5 Bi5 87.49(3) 7 1_546
Bi2 Te5 Bi5 96.581(13) 1_545 1_546
Bi2 Te5 Bi5 175.91(4) . 1_546
Bi3 Te5 Bi5 87.24(3) . 1_546
Bi5 Te5 Bi5 80.63(3) 1_556 1_546
Bi3 Te6 Bi4 94.60(3) . .
Bi3 Te6 Bi4 94.60(3) . 1_545
Bi4 Te6 Bi4 86.38(4) . 1_545
Bi3 Te6 Bi6 91.29(3) . .
Bi4 Te6 Bi6 95.478(14) . .
Bi4 Te6 Bi6 173.67(4) 1_545 .
Bi3 Te6 Bi6 91.29(3) . 1_545
Bi4 Te6 Bi6 173.67(4) . 1_545
Bi4 Te6 Bi6 95.479(14) 1_545 1_545
Bi6 Te6 Bi6 82.04(3) . 1_545
Bi5 Te7 Bi3 97.26(3) . 1_554
Bi5 Te7 Bi3 97.26(3) . 1_564
Bi3 Te7 Bi3 91.12(4) 1_554 1_564
Bi5 Te7 Bi6 167.01(5) . 1_554
Bi3 Te7 Bi6 91.81(3) 1_554 1_554
Bi3 Te7 Bi6 91.81(3) 1_564 1_554
Bi5 Te7 Cs2 88.67(4) . 7_554
Bi3 Te7 Cs2 133.74(2) 1_554 7_554
Bi3 Te7 Cs2 133.74(2) 1_564 7_554
Bi6 Te7 Cs2 78.34(4) 1_554 7_554
Bi6 Te8 Bi6 94.48(4) 1_545 .
Bi6 Te8 Cs2 130.58(4) 1_545 7
Bi6 Te8 Cs2 80.61(3) . 7
Bi6 Te8 Cs2 80.62(3) 1_545 7_545
Bi6 Te8 Cs2 130.58(4) . 7_545
Cs2 Te8 Cs2 67.29(3) 7 7_545
Bi6 Te8 Cs1 101.11(3) 1_545 .
Bi6 Te8 Cs1 101.11(3) . .
Cs2 Te8 Cs1 128.19(3) 7 .
Cs2 Te8 Cs1 128.19(3) 7_545 .
Bi5 Te9 Bi5 94.35(4) 1_545 .
Bi5 Te9 Cs2 98.51(4) 1_545 .
Bi5 Te9 Cs2 98.51(4) . .
Bi5 Te9 Cs2 85.59(3) 1_545 7_544
Bi5 Te9 Cs2 135.23(5) . 7_544
Cs2 Te9 Cs2 125.85(3) . 7_544
Bi5 Te9 Cs2 135.23(5) 1_545 7_554
Bi5 Te9 Cs2 85.59(3) . 7_554
Cs2 Te9 Cs2 125.85(3) . 7_554
Cs2 Te9 Cs2 64.87(3) 7_544 7_554
Bi6 Te10 Bi8 99.14(4) . 1_565
Bi6 Te10 Bi8 99.14(4) . .
Bi8 Te10 Bi8 92.17(4) 1_565 .
Bi6 Te10 Cs1 102.53(4) . 1_565
Bi8 Te10 Cs1 96.55(2) 1_565 1_565
Bi8 Te10 Cs1 154.98(4) . 1_565
Bi6 Te10 Cs1 102.53(4) . .
Bi8 Te10 Cs1 154.99(4) 1_565 .
Bi8 Te10 Cs1 96.55(2) . .
Cs1 Te10 Cs1 66.71(3) 1_565 .
Bi7 Te11 Bi7 92.94(4) 5_556 5_566
Bi7 Te11 Cs1 86.15(2) 5_556 5_556
Bi7 Te11 Cs1 136.47(4) 5_566 5_556
Bi7 Te11 Cs1 136.47(4) 5_556 5_566
Bi7 Te11 Cs1 86.15(2) 5_566 5_566
Cs1 Te11 Cs1 66.23(3) 5_556 5_566
Bi7 Te11 Cs1 137.05(4) 5_556 1_565
Bi7 Te11 Cs1 87.73(2) 5_566 1_565
Cs1 Te11 Cs1 121.30(4) 5_556 1_565
Cs1 Te11 Cs1 86.45(3) 5_566 1_565
Bi7 Te11 Cs1 87.73(2) 5_556 .
Bi7 Te11 Cs1 137.05(4) 5_566 .
Cs1 Te11 Cs1 86.45(3) 5_556 .
Cs1 Te11 Cs1 121.30(4) 5_566 .
Cs1 Te11 Cs1 64.29(3) 1_565 .
Bi4 Te12 Bi8 97.02(3) . 1_565
Bi4 Te12 Bi8 97.03(3) . .
Bi8 Te12 Bi8 82.97(4) 1_565 .
Bi4 Te12 Bi7 91.74(3) . 1_554
Bi8 Te12 Bi7 171.22(5) 1_565 1_554
Bi8 Te12 Bi7 96.512(14) . 1_554
Bi4 Te12 Bi7 91.74(3) . 1_564
Bi8 Te12 Bi7 96.513(14) 1_565 1_564
Bi8 Te12 Bi7 171.21(5) . 1_564
Bi7 Te12 Bi7 82.65(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 Te3 2.9956(10) 1_545
Bi1 Te3 2.9957(10) .
Bi1 Te2 3.0538(14) .
Bi1 Te1 3.3713(12) 1_556
Bi1 Te1 3.3713(11) 1_546
Bi1 Te4 3.4031(14) .
Bi2 Te4 3.1180(11) 1_554
Bi2 Te4 3.1180(11) 1_564
Bi2 Te1 3.1229(14) .
Bi2 Te5 3.2205(14) 7
Bi2 Te5 3.2262(11) 1_565
Bi2 Te5 3.2263(11) .
Bi3 Te6 3.0640(14) .
Bi3 Te7 3.0830(11) 1_556
Bi3 Te7 3.0830(11) 1_546
Bi3 Te1 3.2099(11) .
Bi3 Te1 3.2099(11) 1_545
Bi3 Te5 3.2798(13) .
Bi4 Te12 3.0178(14) .
Bi4 Te2 3.0925(11) 1_554
Bi4 Te2 3.0925(11) 1_564
Bi4 Te6 3.2161(11) 1_565
Bi4 Te6 3.2162(11) .
Bi4 Te1 3.3920(14) .
Bi5 Te9 3.0012(11) .
Bi5 Te9 3.0012(11) 1_565
Bi5 Te7 3.0604(14) .
Bi5 Te4 3.3027(14) 7
Bi5 Te5 3.4024(11) 1_554
Bi5 Te5 3.4024(11) 1_564
Bi6 Te10 2.9740(14) .
Bi6 Te8 2.9981(11) 1_565
Bi6 Te8 2.9981(11) .
Bi6 Te7 3.3087(14) 1_556
Bi6 Te6 3.3538(11) .
Bi6 Te6 3.3538(11) 1_565
Bi6 Cs2 4.570(2) 7
Bi7 Te11 3.0362(11) 5_556
Bi7 Te11 3.0362(11) 5_566
Bi7 Bi8 3.2383(10) 5_556
Bi7 Te12 3.3334(12) 1_556
Bi7 Te12 3.3334(12) 1_546
Bi7 Te2 3.3835(14) .
Bi8 Te10 3.0558(11) .
Bi8 Te10 3.0558(11) 1_545
Bi8 Bi7 3.2382(10) 5_556
Bi8 Te12 3.3230(12) 1_545
Bi8 Te12 3.3231(12) .
Cs1 Te2 3.956(2) .
Cs1 Te10 4.003(2) 1_545
Cs1 Te10 4.003(2) .
Cs1 Te11 4.029(2) 5_556
Cs1 Te11 4.029(2) 5_566
Cs1 Te8 4.047(2) .
Cs1 Te11 4.137(2) .
Cs1 Te11 4.137(2) 1_545
Cs1 Te3 4.182(2) 1_545
Cs1 Te3 4.182(2) .
Cs1 Cs1 4.4025(1) 1_565
Cs1 Cs1 4.4025(1) 1_545
Cs2 Te9 3.761(2) .
Cs2 Te3 3.842(2) 7
Cs2 Te7 3.892(2) 7_554
Cs2 Te8 3.973(2) 7
Cs2 Te8 3.973(2) 7_545
Cs2 Te4 4.060(2) 7_545
Cs2 Te4 4.060(2) 7
Cs2 Te9 4.104(2) 7_544
Cs2 Te9 4.104(2) 7_554
Cs2 Cs2 4.4025(1) 1_545
Cs2 Cs2 4.4025(1) 1_565
Cs2 Bi6 4.570(2) 7
Te1 Bi3 3.2098(11) 1_565
Te1 Bi1 3.3714(12) 1_554
Te1 Bi1 3.3714(12) 1_564
Te2 Bi4 3.0924(11) 1_556
Te2 Bi4 3.0924(11) 1_546
Te3 Bi1 2.9956(10) 1_565
Te3 Cs2 3.842(2) 7
Te3 Cs1 4.182(2) 1_565
Te4 Bi2 3.1180(11) 1_556
Te4 Bi2 3.1180(11) 1_546
Te4 Bi5 3.3033(14) 7
Te4 Cs2 4.060(2) 7_545
Te4 Cs2 4.060(2) 7
Te5 Bi2 3.2205(14) 7
Te5 Bi2 3.2263(11) 1_545
Te5 Bi5 3.4024(11) 1_556
Te5 Bi5 3.4024(11) 1_546
Te6 Bi4 3.2162(11) 1_545
Te6 Bi6 3.3539(11) 1_545
Te7 Bi3 3.0830(11) 1_554
Te7 Bi3 3.0830(11) 1_564
Te7 Bi6 3.3092(14) 1_554
Te7 Cs2 3.892(2) 7_554
Te8 Bi6 2.9980(11) 1_545
Te8 Cs2 3.973(2) 7
Te8 Cs2 3.973(2) 7_545
Te9 Bi5 3.0012(11) 1_545
Te9 Cs2 4.104(2) 7_544
Te9 Cs2 4.104(2) 7_554
Te10 Bi8 3.0558(11) 1_565
Te10 Cs1 4.003(2) 1_565
Te11 Bi7 3.0362(11) 5_556
Te11 Bi7 3.0362(11) 5_566
Te11 Cs1 4.029(2) 5_556
Te11 Cs1 4.029(2) 5_566
Te11 Cs1 4.137(2) 1_565
Te12 Bi8 3.3231(12) 1_565
Te12 Bi7 3.3334(12) 1_554
Te12 Bi7 3.3334(12) 1_564
