#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:45:40 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039715.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_7039715
loop_
_publ_author_name
'Lin, Hua'
'Chen, Hong'
'Yu, Ju-Song'
'Zheng, Yu-Jun'
'Liu, Peng-Fei'
'Ali Khan, Muhammad'
'Wu, Li-Ming'
_publ_section_title
;
 CsBi4Te6: a new facile synthetic method and mid-temperature
 thermoelectric performance.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11931
_journal_page_last               11934
_journal_paper_doi               10.1039/c6dt02109c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'Bi4 Cs Te6'
_chemical_formula_sum            'Bi4 Cs Te6'
_chemical_formula_weight         1734.43
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-16 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.481(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.68(4)
_cell_length_b                   4.385(3)
_cell_length_c                   14.458(9)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.8272
_cell_volume                     3211(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    56.591
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1491
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    7.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         5.626
_refine_diff_density_min         -3.622
_refine_diff_density_rms         0.781
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0564
_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)+(0.0565P)²+116.3249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2747
_reflns_number_total             3207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02109c2.cif
_cod_data_source_block           CsBi4Te6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039715.cif.
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7039715
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
Cs1 Cs 0.05437(4) 0.0000 0.50913(14) 0.0340(5) Uani 1 2 d S
Cs2 Cs 0.31297(4) 0.0000 0.48401(13) 0.0323(5) Uani 1 2 d S
Bi1 Bi 0.13622(2) 0.0000 0.75020(7) 0.0177(3) Uani 1 2 d S
Bi2 Bi 0.28759(2) 0.0000 0.08884(7) 0.0195(3) Uani 1 2 d S
Bi3 Bi 0.16268(2) 0.0000 0.09167(7) 0.0181(3) Uani 1 2 d S
Bi4 Bi 0.41146(2) 0.0000 0.06315(7) 0.0189(3) Uani 1 2 d S
Bi5 Bi 0.73527(2) 0.0000 0.25887(7) 0.0170(3) Uani 1 2 d S
Bi6 Bi 0.61442(2) 0.0000 0.27784(7) 0.0171(3) Uani 1 2 d S
Bi7 Bi 0.01505(2) 0.0000 0.78747(7) 0.0207(3) Uani 1 2 d S
Bi8 Bi 0.03947(2) 0.0000 0.13602(8) 0.0217(3) Uani 1 2 d S
Te1 Te 0.34675(3) 0.0000 0.07264(11) 0.0128(4) Uani 1 2 d S
Te2 Te 0.07995(3) 0.0000 0.78448(12) 0.0164(4) Uani 1 2 d S
Te3 Te 0.37722(4) 0.0000 0.39096(12) 0.0205(4) Uani 1 2 d S
Te4 Te 0.20203(3) 0.0000 0.75633(12) 0.0160(4) Uani 1 2 d S
Te5 Te 0.22494(3) 0.0000 0.07657(11) 0.0127(4) Uani 1 2 d S
Te6 Te 0.10431(3) 0.0000 0.10008(12) 0.0147(4) Uani 1 2 d S
Te7 Te 0.67553(3) 0.0000 0.24279(12) 0.0154(4) Uani 1 2 d S
Te8 Te 0.12347(4) 0.0000 0.42100(12) 0.0188(4) Uani 1 2 d S
Te9 Te 0.23960(3) 0.0000 0.40153(12) 0.0175(4) Uani 1 2 d S
Te10 Te 0.55743(3) 0.0000 0.28063(12) 0.0179(4) Uani 1 2 d S
Te11 Te 0.49241(4) 0.0000 0.35936(13) 0.0226(4) Uani 1 2 d S
Te12 Te 0.46785(3) 0.0000 0.03876(12) 0.0184(4) 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
Te Te -0.5308 1.6751 '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
Te2 Cs1 Te10 140.87(5) . 3_445
Te2 Cs1 Te10 140.87(5) . 3_455
Te10 Cs1 Te10 66.59(6) 3_445 3_455
Te2 Cs1 Te11 68.50(6) . 7_546
Te10 Cs1 Te11 102.64(5) 3_445 7_546
Te10 Cs1 Te11 144.96(7) 3_455 7_546
Te2 Cs1 Te11 68.50(6) . 7_556
Te10 Cs1 Te11 144.96(7) 3_445 7_556
Te10 Cs1 Te11 102.64(5) 3_455 7_556
Te11 Cs1 Te11 66.25(6) 7_546 7_556
Te2 Cs1 Te8 100.35(7) . .
Te10 Cs1 Te8 63.53(4) 3_445 .
Te10 Cs1 Te8 63.53(4) 3_455 .
Te11 Cs1 Te8 143.77(4) 7_546 .
Te11 Cs1 Te8 143.77(4) 7_556 .
Te2 Cs1 Te11 126.91(5) . 3_445
Te10 Cs1 Te11 55.11(5) 3_445 3_445
Te10 Cs1 Te11 90.69(6) 3_455 3_445
Te11 Cs1 Te11 58.66(6) 7_546 3_445
Te11 Cs1 Te11 93.51(7) 7_556 3_445
Te8 Cs1 Te11 118.64(6) . 3_445
Te2 Cs1 Te11 126.91(5) . 3_455
Te10 Cs1 Te11 90.69(6) 3_445 3_455
Te10 Cs1 Te11 55.11(5) 3_455 3_455
Te11 Cs1 Te11 93.51(7) 7_546 3_455
Te11 Cs1 Te11 58.66(6) 7_556 3_455
Te8 Cs1 Te11 118.64(6) . 3_455
Te11 Cs1 Te11 64.27(6) 3_445 3_455
Te2 Cs1 Te3 63.80(4) . 7_556
Te10 Cs1 Te3 113.90(6) 3_445 7_556
Te10 Cs1 Te3 80.06(5) 3_455 7_556
Te11 Cs1 Te3 132.30(7) 7_546 7_556
Te11 Cs1 Te3 95.62(6) 7_556 7_556
Te8 Cs1 Te3 50.54(5) . 7_556
Te11 Cs1 Te3 168.21(6) 3_445 7_556
Te11 Cs1 Te3 114.77(5) 3_455 7_556
Te2 Cs1 Te3 63.80(4) . 7_546
Te10 Cs1 Te3 80.06(5) 3_445 7_546
Te10 Cs1 Te3 113.90(6) 3_455 7_546
Te11 Cs1 Te3 95.62(6) 7_546 7_546
Te11 Cs1 Te3 132.30(7) 7_556 7_546
Te8 Cs1 Te3 50.54(5) . 7_546
Te11 Cs1 Te3 114.77(5) 3_445 7_546
Te11 Cs1 Te3 168.21(6) 3_455 7_546
Te3 Cs1 Te3 63.51(6) 7_556 7_546
Te2 Cs1 Cs1 90.0 . 1_565
Te10 Cs1 Cs1 123.29(3) 3_445 1_565
Te10 Cs1 Cs1 56.71(3) 3_455 1_565
Te11 Cs1 Cs1 123.13(3) 7_546 1_565
Te11 Cs1 Cs1 56.87(3) 7_556 1_565
Te8 Cs1 Cs1 90.0 . 1_565
Te11 Cs1 Cs1 122.14(3) 3_445 1_565
Te11 Cs1 Cs1 57.86(3) 3_455 1_565
Te3 Cs1 Cs1 58.25(3) 7_556 1_565
Te3 Cs1 Cs1 121.75(3) 7_546 1_565
Te2 Cs1 Cs1 90.0 . 1_545
Te10 Cs1 Cs1 56.71(3) 3_445 1_545
Te10 Cs1 Cs1 123.29(3) 3_455 1_545
Te11 Cs1 Cs1 56.87(3) 7_546 1_545
Te11 Cs1 Cs1 123.13(3) 7_556 1_545
Te8 Cs1 Cs1 90.0 . 1_545
Te11 Cs1 Cs1 57.86(3) 3_445 1_545
Te11 Cs1 Cs1 122.14(3) 3_455 1_545
Te3 Cs1 Cs1 121.75(3) 7_556 1_545
Te3 Cs1 Cs1 58.25(3) 7_546 1_545
Cs1 Cs1 Cs1 180.00(11) 1_565 1_545
Te9 Cs2 Te3 141.63(7) . .
Te9 Cs2 Te7 105.36(6) . 5_656
Te3 Cs2 Te7 113.01(6) . 5_656
Te9 Cs2 Te8 145.94(3) . 7_556
Te3 Cs2 Te8 53.38(5) . 7_556
Te7 Cs2 Te8 72.44(5) 5_656 7_556
Te9 Cs2 Te8 145.94(3) . 7_546
Te3 Cs2 Te8 53.38(5) . 7_546
Te7 Cs2 Te8 72.44(5) 5_656 7_546
Te8 Cs2 Te8 67.23(6) 7_556 7_546
Te9 Cs2 Te4 73.61(5) . 7_546
Te3 Cs2 Te4 74.30(5) . 7_546
Te7 Cs2 Te4 146.99(3) 5_656 7_546
Te8 Cs2 Te4 126.94(6) 7_556 7_546
Te8 Cs2 Te4 90.10(5) 7_546 7_546
Te9 Cs2 Te4 73.61(5) . 7_556
Te3 Cs2 Te4 74.30(5) . 7_556
Te7 Cs2 Te4 146.99(3) 5_656 7_556
Te8 Cs2 Te4 90.10(5) 7_556 7_556
Te8 Cs2 Te4 126.94(6) 7_546 7_556
Te4 Cs2 Te4 65.54(6) 7_546 7_556
Te9 Cs2 Te9 54.28(5) . 7_546
Te3 Cs2 Te9 146.73(3) . 7_546
Te7 Cs2 Te9 64.34(5) 5_656 7_546
Te8 Cs2 Te9 136.76(7) 7_556 7_546
Te8 Cs2 Te9 97.75(6) 7_546 7_546
Te4 Cs2 Te9 91.59(5) 7_546 7_546
Te4 Cs2 Te9 127.47(7) 7_556 7_546
Te9 Cs2 Te9 54.28(5) . 7_556
Te3 Cs2 Te9 146.73(3) . 7_556
Te7 Cs2 Te9 64.34(5) 5_656 7_556
Te8 Cs2 Te9 97.75(6) 7_556 7_556
Te8 Cs2 Te9 136.76(7) 7_546 7_556
Te4 Cs2 Te9 127.47(7) 7_546 7_556
Te4 Cs2 Te9 91.59(5) 7_556 7_556
Te9 Cs2 Te9 64.86(6) 7_546 7_556
Te9 Cs2 Cs2 90.0 . 1_545
Te3 Cs2 Cs2 90.0 . 1_545
Te7 Cs2 Cs2 90.0 5_656 1_545
Te8 Cs2 Cs2 123.61(3) 7_556 1_545
Te8 Cs2 Cs2 56.39(3) 7_546 1_545
Te4 Cs2 Cs2 57.23(3) 7_546 1_545
Te4 Cs2 Cs2 122.77(3) 7_556 1_545
Te9 Cs2 Cs2 57.57(3) 7_546 1_545
Te9 Cs2 Cs2 122.43(3) 7_556 1_545
Te9 Cs2 Cs2 90.0 . 1_565
Te3 Cs2 Cs2 90.0 . 1_565
Te7 Cs2 Cs2 90.0 5_656 1_565
Te8 Cs2 Cs2 56.39(3) 7_556 1_565
Te8 Cs2 Cs2 123.61(3) 7_546 1_565
Te4 Cs2 Cs2 122.77(3) 7_546 1_565
Te4 Cs2 Cs2 57.23(3) 7_556 1_565
Te9 Cs2 Cs2 122.43(3) 7_546 1_565
Te9 Cs2 Cs2 57.57(3) 7_556 1_565
Cs2 Cs2 Cs2 180.00(12) 1_545 1_565
Te9 Cs2 Bi6 150.47(6) . 5_656
Te3 Cs2 Bi6 67.90(6) . 5_656
Te7 Cs2 Bi6 45.11(4) 5_656 5_656
Te8 Cs2 Bi6 40.28(4) 7_556 5_656
Te8 Cs2 Bi6 40.28(4) 7_546 5_656
Te4 Cs2 Bi6 129.49(5) 7_546 5_656
Te4 Cs2 Bi6 129.49(5) 7_556 5_656
Te9 Cs2 Bi6 101.98(6) 7_546 5_656
Te9 Cs2 Bi6 101.98(6) 7_556 5_656
Cs2 Cs2 Bi6 90.0 1_545 5_656
Cs2 Cs2 Bi6 90.0 1_565 5_656
Te3 Bi1 Te3 94.67(7) 7_546 7_556
Te3 Bi1 Te2 90.66(5) 7_546 .
Te3 Bi1 Te2 90.66(5) 7_556 .
Te3 Bi1 Te1 173.49(4) 7_546 7_556
Te3 Bi1 Te1 91.83(6) 7_556 7_556
Te2 Bi1 Te1 89.41(5) . 7_556
Te3 Bi1 Te1 91.83(6) 7_546 7_546
Te3 Bi1 Te1 173.49(4) 7_556 7_546
Te2 Bi1 Te1 89.41(5) . 7_546
Te1 Bi1 Te1 81.66(6) 7_556 7_546
Te3 Bi1 Te4 96.54(5) 7_546 .
Te3 Bi1 Te4 96.54(5) 7_556 .
Te2 Bi1 Te4 169.35(6) . .
Te1 Bi1 Te4 82.55(4) 7_556 .
Te1 Bi1 Te4 82.55(4) 7_546 .
Te4 Bi2 Te4 89.92(7) 7_556 7_546
Te4 Bi2 Te1 91.32(5) 7_556 .
Te4 Bi2 Te1 91.32(5) 7_546 .
Te4 Bi2 Te5 93.87(4) 7_556 .
Te4 Bi2 Te5 93.87(4) 7_546 .
Te1 Bi2 Te5 172.66(6) . .
Te4 Bi2 Te5 177.65(4) 7_556 7_545
Te4 Bi2 Te5 92.01(6) 7_546 7_545
Te1 Bi2 Te5 89.97(4) . 7_545
Te5 Bi2 Te5 84.67(4) . 7_545
Te4 Bi2 Te5 92.01(6) 7_556 7
Te4 Bi2 Te5 177.65(4) 7_546 7
Te1 Bi2 Te5 89.97(4) . 7
Te5 Bi2 Te5 84.67(4) . 7
Te5 Bi2 Te5 86.03(7) 7_545 7
Te6 Bi3 Te7 92.70(5) . 3_455
Te6 Bi3 Te7 92.70(5) . 3_445
Te7 Bi3 Te7 91.03(7) 3_455 3_445
Te6 Bi3 Te1 91.37(4) . 7_545
Te7 Bi3 Te1 175.33(5) 3_455 7_545
Te7 Bi3 Te1 91.05(6) 3_445 7_545
Te6 Bi3 Te1 91.37(4) . 7
Te7 Bi3 Te1 91.05(6) 3_455 7
Te7 Bi3 Te1 175.33(5) 3_445 7
Te1 Bi3 Te1 86.57(7) 7_545 7
Te6 Bi3 Te5 178.49(6) . .
Te7 Bi3 Te5 88.35(4) 3_455 .
Te7 Bi3 Te5 88.35(4) 3_445 .
Te1 Bi3 Te5 87.53(4) 7_545 .
Te1 Bi3 Te5 87.53(4) 7 .
Te12 Bi4 Te2 94.53(5) . 7_556
Te12 Bi4 Te2 94.53(5) . 7_546
Te2 Bi4 Te2 90.89(7) 7_556 7_546
Te12 Bi4 Te6 91.38(5) . 7_545
Te2 Bi4 Te6 173.60(5) 7_556 7_545
Te2 Bi4 Te6 91.09(6) 7_546 7_545
Te12 Bi4 Te6 91.38(5) . 7
Te2 Bi4 Te6 91.09(6) 7_556 7
Te2 Bi4 Te6 173.60(5) 7_546 7
Te6 Bi4 Te6 86.31(7) 7_545 7
Te12 Bi4 Te1 175.68(6) . .
Te2 Bi4 Te1 88.49(4) 7_556 .
Te2 Bi4 Te1 88.49(4) 7_546 .
Te6 Bi4 Te1 85.47(4) 7_545 .
Te6 Bi4 Te1 85.47(4) 7 .
Te9 Bi5 Te9 94.41(8) 3 3_545
Te9 Bi5 Te7 89.32(5) 3 .
Te9 Bi5 Te7 89.32(5) 3_545 .
Te9 Bi5 Te4 96.13(5) 3 5_656
Te9 Bi5 Te4 96.13(5) 3_545 5_656
Te7 Bi5 Te4 171.96(6) . 5_656
Te9 Bi5 Te5 172.06(5) 3 3_545
Te9 Bi5 Te5 92.33(6) 3_545 3_545
Te7 Bi5 Te5 86.58(4) . 3_545
Te4 Bi5 Te5 87.30(4) 5_656 3_545
Te9 Bi5 Te5 92.33(6) 3 3
Te9 Bi5 Te5 172.06(5) 3_545 3
Te7 Bi5 Te5 86.58(4) . 3
Te4 Bi5 Te5 87.30(4) 5_656 3
Te5 Bi5 Te5 80.65(7) 3_545 3
Te10 Bi6 Te8 90.55(5) . 3
Te10 Bi6 Te8 90.55(5) . 3_545
Te8 Bi6 Te8 94.43(7) 3 3_545
Te10 Bi6 Te7 172.11(6) . .
Te8 Bi6 Te7 94.81(5) 3 .
Te8 Bi6 Te7 94.81(5) 3_545 .
Te10 Bi6 Te6 90.39(5) . 3_545
Te8 Bi6 Te6 173.75(4) 3 3_545
Te8 Bi6 Te6 91.73(6) 3_545 3_545
Te7 Bi6 Te6 83.66(4) . 3_545
Te10 Bi6 Te6 90.39(4) . 3
Te8 Bi6 Te6 91.73(6) 3 3
Te8 Bi6 Te6 173.75(4) 3_545 3
Te7 Bi6 Te6 83.66(4) . 3
Te6 Bi6 Te6 82.08(7) 3_545 3
Te10 Bi6 Cs2 131.50(6) . 5_656
Te8 Bi6 Cs2 59.00(4) 3 5_656
Te8 Bi6 Cs2 59.00(4) 3_545 5_656
Te7 Bi6 Cs2 56.39(6) . 5_656
Te6 Bi6 Cs2 124.08(4) 3_545 5_656
Te6 Bi6 Cs2 124.08(4) 3 5_656
Te11 Bi7 Te11 93.00(8) 7_546 7_556
Te11 Bi7 Bi8 104.06(5) 7_546 5_556
Te11 Bi7 Bi8 104.06(5) 7_556 5_556
Te11 Bi7 Te12 171.22(5) 7_546 7_556
Te11 Bi7 Te12 91.71(6) 7_556 7_556
Bi8 Bi7 Te12 81.93(5) 5_556 7_556
Te11 Bi7 Te12 91.71(6) 7_546 7_546
Te11 Bi7 Te12 171.22(5) 7_556 7_546
Bi8 Bi7 Te12 81.93(5) 5_556 7_546
Te12 Bi7 Te12 82.69(7) 7_556 7_546
Te11 Bi7 Te2 88.80(5) 7_546 .
Te11 Bi7 Te2 88.80(5) 7_556 .
Bi8 Bi7 Te2 161.08(5) 5_556 .
Te12 Bi7 Te2 83.90(5) 7_556 .
Te12 Bi7 Te2 83.90(5) 7_546 .
Te10 Bi8 Te10 92.15(7) 3_455 3_445
Te10 Bi8 Bi7 86.11(5) 3_455 5_556
Te10 Bi8 Bi7 86.11(5) 3_445 5_556
Te10 Bi8 Te12 166.99(6) 3_455 7_545
Te10 Bi8 Te12 91.15(6) 3_445 7_545
Bi7 Bi8 Te12 106.67(5) 5_556 7_545
Te10 Bi8 Te12 91.15(6) 3_455 7
Te10 Bi8 Te12 166.99(6) 3_445 7
Bi7 Bi8 Te12 106.67(5) 5_556 7
Te12 Bi8 Te12 82.97(7) 7_545 7
Bi2 Te1 Bi3 92.81(4) . 7_545
Bi2 Te1 Bi3 92.81(4) . 7
Bi3 Te1 Bi3 86.57(7) 7_545 7
Bi2 Te1 Bi1 93.15(5) . 7_556
Bi3 Te1 Bi1 173.56(6) 7_545 7_556
Bi3 Te1 Bi1 95.57(5) 7 7_556
Bi2 Te1 Bi1 93.15(5) . 7_546
Bi3 Te1 Bi1 95.57(5) 7_545 7_546
Bi3 Te1 Bi1 173.56(6) 7 7_546
Bi1 Te1 Bi1 81.66(6) 7_556 7_546
Bi2 Te1 Bi4 178.05(6) . .
Bi3 Te1 Bi4 88.60(4) 7_545 .
Bi3 Te1 Bi4 88.60(4) 7 .
Bi1 Te1 Bi4 85.38(4) 7_556 .
Bi1 Te1 Bi4 85.38(4) 7_546 .
Bi1 Te2 Bi4 96.33(5) . 7_556
Bi1 Te2 Bi4 96.33(5) . 7_546
Bi4 Te2 Bi4 90.89(7) 7_556 7_546
Bi1 Te2 Bi7 171.54(7) . .
Bi4 Te2 Bi7 89.59(4) 7_556 .
Bi4 Te2 Bi7 89.59(4) 7_546 .
Bi1 Te2 Cs1 88.56(6) . .
Bi4 Te2 Cs1 134.06(4) 7_556 .
Bi4 Te2 Cs1 134.06(4) 7_546 .
Bi7 Te2 Cs1 82.99(5) . .
Bi1 Te3 Bi1 94.67(7) 7_546 7_556
Bi1 Te3 Cs2 98.08(6) 7_546 .
Bi1 Te3 Cs2 98.08(6) 7_556 .
Bi1 Te3 Cs1 133.65(6) 7_546 7_556
Bi1 Te3 Cs1 85.20(5) 7_556 7_556
Cs2 Te3 Cs1 127.92(6) . 7_556
Bi1 Te3 Cs1 85.20(5) 7_546 7_546
Bi1 Te3 Cs1 133.65(6) 7_556 7_546
Cs2 Te3 Cs1 127.92(6) . 7_546
Cs1 Te3 Cs1 63.51(6) 7_556 7_546
Bi2 Te4 Bi2 89.92(7) 7_556 7_546
Bi2 Te4 Bi5 90.98(5) 7_556 5_656
Bi2 Te4 Bi5 90.98(5) 7_546 5_656
Bi2 Te4 Bi1 92.71(4) 7_556 .
Bi2 Te4 Bi1 92.71(4) 7_546 .
Bi5 Te4 Bi1 174.78(6) 5_656 .
Bi2 Te4 Cs2 167.79(4) 7_556 7_546
Bi2 Te4 Cs2 102.26(5) 7_546 7_546
Bi5 Te4 Cs2 88.03(5) 5_656 7_546
Bi1 Te4 Cs2 87.58(5) . 7_546
Bi2 Te4 Cs2 102.26(5) 7_556 7_556
Bi2 Te4 Cs2 167.79(4) 7_546 7_556
Bi5 Te4 Cs2 88.03(5) 5_656 7_556
Bi1 Te4 Cs2 87.58(5) . 7_556
Cs2 Te4 Cs2 65.54(6) 7_546 7_556
Bi2 Te5 Bi2 95.33(4) . 7_545
Bi2 Te5 Bi2 95.33(4) . 7
Bi2 Te5 Bi2 86.03(7) 7_545 7
Bi2 Te5 Bi3 173.14(6) . .
Bi2 Te5 Bi3 89.68(4) 7_545 .
Bi2 Te5 Bi3 89.68(4) 7 .
Bi2 Te5 Bi5 87.47(4) . 3_455
Bi2 Te5 Bi5 175.99(5) 7_545 3_455
Bi2 Te5 Bi5 96.58(5) 7 3_455
Bi3 Te5 Bi5 87.30(4) . 3_455
Bi2 Te5 Bi5 87.47(4) . 3_445
Bi2 Te5 Bi5 96.58(5) 7_545 3_445
Bi2 Te5 Bi5 175.99(5) 7 3_445
Bi3 Te5 Bi5 87.30(4) . 3_445
Bi5 Te5 Bi5 80.65(7) 3_455 3_445
Bi3 Te6 Bi4 94.55(5) . 7_545
Bi3 Te6 Bi4 94.55(5) . 7
Bi4 Te6 Bi4 86.31(7) 7_545 7
Bi3 Te6 Bi6 91.51(4) . 3_455
Bi4 Te6 Bi6 173.53(6) 7_545 3_455
Bi4 Te6 Bi6 95.47(5) 7 3_455
Bi3 Te6 Bi6 91.51(4) . 3_445
Bi4 Te6 Bi6 95.47(5) 7_545 3_445
Bi4 Te6 Bi6 173.53(6) 7 3_445
Bi6 Te6 Bi6 82.08(7) 3_455 3_445
Bi5 Te7 Bi3 97.26(5) . 3_545
Bi5 Te7 Bi3 97.26(5) . 3
Bi3 Te7 Bi3 91.03(7) 3_545 3
Bi5 Te7 Bi6 167.05(7) . .
Bi3 Te7 Bi6 91.79(5) 3_545 .
Bi3 Te7 Bi6 91.79(5) 3 .
Bi5 Te7 Cs2 88.55(5) . 5_656
Bi3 Te7 Cs2 133.80(4) 3_545 5_656
Bi3 Te7 Cs2 133.80(4) 3 5_656
Bi6 Te7 Cs2 78.50(5) . 5_656
Bi6 Te8 Bi6 94.43(7) 3_445 3_455
Bi6 Te8 Cs2 130.63(6) 3_445 7_556
Bi6 Te8 Cs2 80.71(5) 3_455 7_556
Bi6 Te8 Cs2 80.71(5) 3_445 7_546
Bi6 Te8 Cs2 130.63(6) 3_455 7_546
Cs2 Te8 Cs2 67.23(6) 7_556 7_546
Bi6 Te8 Cs1 101.13(5) 3_445 .
Bi6 Te8 Cs1 101.13(5) 3_455 .
Cs2 Te8 Cs1 128.12(6) 7_556 .
Cs2 Te8 Cs1 128.12(6) 7_546 .
Bi5 Te9 Bi5 94.41(8) 3_445 3_455
Bi5 Te9 Cs2 98.73(5) 3_445 .
Bi5 Te9 Cs2 98.73(5) 3_455 .
Bi5 Te9 Cs2 85.49(5) 3_445 7_546
Bi5 Te9 Cs2 135.11(7) 3_455 7_546
Cs2 Te9 Cs2 125.72(5) . 7_546
Bi5 Te9 Cs2 135.11(7) 3_445 7_556
Bi5 Te9 Cs2 85.49(5) 3_455 7_556
Cs2 Te9 Cs2 125.72(5) . 7_556
Cs2 Te9 Cs2 64.86(6) 7_546 7_556
Bi6 Te10 Bi8 99.16(5) . 3_545
Bi6 Te10 Bi8 99.16(5) . 3
Bi8 Te10 Bi8 92.15(7) 3_545 3
Bi6 Te10 Cs1 102.42(5) . 3
Bi8 Te10 Cs1 155.03(6) 3_545 3
Bi8 Te10 Cs1 96.65(6) 3 3
Bi6 Te10 Cs1 102.42(5) . 3_545
Bi8 Te10 Cs1 96.65(6) 3_545 3_545
Bi8 Te10 Cs1 155.03(6) 3 3_545
Cs1 Te10 Cs1 66.59(6) 3 3_545
Bi7 Te11 Bi7 93.00(8) 7_546 7_556
Bi7 Te11 Cs1 86.09(5) 7_546 7_546
Bi7 Te11 Cs1 136.44(7) 7_556 7_546
Bi7 Te11 Cs1 136.44(7) 7_546 7_556
Bi7 Te11 Cs1 86.09(5) 7_556 7_556
Cs1 Te11 Cs1 66.25(6) 7_546 7_556
Bi7 Te11 Cs1 137.05(7) 7_546 3
Bi7 Te11 Cs1 87.72(5) 7_556 3
Cs1 Te11 Cs1 121.34(6) 7_546 3
Cs1 Te11 Cs1 86.49(7) 7_556 3
Bi7 Te11 Cs1 87.72(5) 7_546 3_545
Bi7 Te11 Cs1 137.05(7) 7_556 3_545
Cs1 Te11 Cs1 86.49(7) 7_546 3_545
Cs1 Te11 Cs1 121.34(6) 7_556 3_545
Cs1 Te11 Cs1 64.27(6) 3 3_545
Bi4 Te12 Bi8 97.09(5) . 7_545
Bi4 Te12 Bi8 97.09(5) . 7
Bi8 Te12 Bi8 82.97(7) 7_545 7
Bi4 Te12 Bi7 91.69(5) . 7_556
Bi8 Te12 Bi7 171.20(6) 7_545 7_556
Bi8 Te12 Bi7 96.49(5) 7 7_556
Bi4 Te12 Bi7 91.69(5) . 7_546
Bi8 Te12 Bi7 96.49(5) 7_545 7_546
Bi8 Te12 Bi7 171.20(6) 7 7_546
Bi7 Te12 Bi7 82.69(7) 7_556 7_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 Te2 3.937(4) .
Cs1 Te10 3.994(3) 3_445
Cs1 Te10 3.994(3) 3_455
Cs1 Te11 4.012(3) 7_546
Cs1 Te11 4.012(3) 7_556
Cs1 Te8 4.023(4) .
Cs1 Te11 4.122(3) 3_445
Cs1 Te11 4.122(3) 3_455
Cs1 Te3 4.166(3) 7_556
Cs1 Te3 4.166(3) 7_546
Cs1 Cs1 4.385(3) 1_565
Cs1 Cs1 4.385(3) 1_545
Cs2 Te9 3.742(4) .
Cs2 Te3 3.823(3) .
Cs2 Te7 3.876(4) 5_656
Cs2 Te8 3.961(3) 7_556
Cs2 Te8 3.961(3) 7_546
Cs2 Te4 4.051(3) 7_546
Cs2 Te4 4.051(3) 7_556
Cs2 Te9 4.089(3) 7_546
Cs2 Te9 4.089(3) 7_556
Cs2 Cs2 4.385(3) 1_545
Cs2 Cs2 4.385(3) 1_565
Cs2 Bi6 4.560(3) 5_656
Bi1 Te3 2.9818(19) 7_546
Bi1 Te3 2.9818(19) 7_556
Bi1 Te2 3.045(3) .
Bi1 Te1 3.353(2) 7_556
Bi1 Te1 3.353(2) 7_546
Bi1 Te4 3.385(3) .
Bi2 Te4 3.1029(19) 7_556
Bi2 Te4 3.1029(19) 7_546
Bi2 Te1 3.112(3) .
Bi2 Te5 3.207(3) .
Bi2 Te5 3.2140(19) 7_545
Bi2 Te5 3.2140(19) 7
Bi3 Te6 3.043(3) .
Bi3 Te7 3.0732(19) 3_455
Bi3 Te7 3.0732(19) 3_445
Bi3 Te1 3.1980(19) 7_545
Bi3 Te1 3.1980(19) 7
Bi3 Te5 3.268(3) .
Bi4 Te12 3.004(3) .
Bi4 Te2 3.0771(19) 7_556
Bi4 Te2 3.0771(19) 7_546
Bi4 Te6 3.206(2) 7_545
Bi4 Te6 3.206(2) 7
Bi4 Te1 3.374(3) .
Bi5 Te9 2.9880(19) 3
Bi5 Te9 2.9880(19) 3_545
Bi5 Te7 3.050(3) .
Bi5 Te4 3.291(3) 5_656
Bi5 Te5 3.388(2) 3_545
Bi5 Te5 3.388(2) 3
Bi6 Te10 2.954(3) .
Bi6 Te8 2.9875(19) 3
Bi6 Te8 2.9875(19) 3_545
Bi6 Te7 3.297(3) .
Bi6 Te6 3.339(2) 3_545
Bi6 Te6 3.339(2) 3
Bi6 Cs2 4.560(3) 5_656
Bi7 Te11 3.023(2) 7_546
Bi7 Te11 3.023(2) 7_556
Bi7 Bi8 3.225(2) 5_556
Bi7 Te12 3.319(2) 7_556
Bi7 Te12 3.319(2) 7_546
Bi7 Te2 3.363(3) .
Bi8 Te10 3.0443(19) 3_455
Bi8 Te10 3.0443(19) 3_445
Bi8 Bi7 3.225(2) 5_556
Bi8 Te12 3.310(2) 7_545
Bi8 Te12 3.310(2) 7
Te1 Bi3 3.1980(19) 7_545
Te1 Bi3 3.1980(19) 7
Te1 Bi1 3.353(2) 7_556
Te1 Bi1 3.353(2) 7_546
Te2 Bi4 3.0771(19) 7_556
Te2 Bi4 3.0771(19) 7_546
Te3 Bi1 2.9818(18) 7_546
Te3 Bi1 2.9818(19) 7_556
Te3 Cs1 4.166(3) 7_556
Te3 Cs1 4.166(3) 7_546
Te4 Bi2 3.1029(19) 7_556
Te4 Bi2 3.1029(19) 7_546
Te4 Bi5 3.291(3) 5_656
Te4 Cs2 4.051(3) 7_546
Te4 Cs2 4.051(3) 7_556
Te5 Bi2 3.2140(19) 7_545
Te5 Bi2 3.2140(19) 7
Te5 Bi5 3.388(2) 3_455
Te5 Bi5 3.388(2) 3_445
Te6 Bi4 3.206(2) 7_545
Te6 Bi4 3.206(2) 7
Te6 Bi6 3.339(2) 3_455
Te6 Bi6 3.339(2) 3_445
Te7 Bi3 3.0732(19) 3_545
Te7 Bi3 3.0732(19) 3
Te7 Cs2 3.876(4) 5_656
Te8 Bi6 2.9875(19) 3_445
Te8 Bi6 2.9875(19) 3_455
Te8 Cs2 3.961(3) 7_556
Te8 Cs2 3.961(3) 7_546
Te9 Bi5 2.9880(19) 3_445
Te9 Bi5 2.9880(19) 3_455
Te9 Cs2 4.089(3) 7_546
Te9 Cs2 4.089(3) 7_556
Te10 Bi8 3.0443(19) 3_545
Te10 Bi8 3.0443(19) 3
Te10 Cs1 3.994(3) 3
Te10 Cs1 3.994(3) 3_545
Te11 Bi7 3.023(2) 7_546
Te11 Bi7 3.0227(19) 7_556
Te11 Cs1 4.012(3) 7_546
Te11 Cs1 4.012(3) 7_556
Te11 Cs1 4.122(3) 3
Te11 Cs1 4.122(3) 3_545
Te12 Bi8 3.310(2) 7_545
Te12 Bi8 3.310(2) 7
Te12 Bi7 3.319(2) 7_556
Te12 Bi7 3.319(2) 7_546
