# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CsBi4Te6
_database_code_depnum_ccdc_archive 'CCDC 1468876'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Bi4 Cs Te6'
_chemical_formula_sum            'Bi4 Cs Te6'
_chemical_formula_weight         1734.43

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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'

_cell_length_a                   51.68(4)
_cell_length_b                   4.385(3)
_cell_length_c                   14.458(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.481(12)
_cell_angle_gamma                90.00
_cell_volume                     3211(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1568
_cell_measurement_theta_min      2.8272
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Needle
_exptl_crystal_colour            Gray
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5592
_exptl_absorpt_coefficient_mu    56.591
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1491
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10138
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3207
_reflns_number_gt                2747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)²+116.3249P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3207
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         5.626
_refine_diff_density_min         -3.622
_refine_diff_density_rms         0.781
