# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Sn4Bi10Se19-300K
_database_code_depnum_ccdc_archive 'CCDC 1942969'
loop_
_audit_author_name
_audit_author_address
'Pierre Poudeu'
;University of Michigan
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_pub_contact_author_email        ppoudeup@umich.edu
#========================================================================   
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Bismuth Tin Selenide (10/4/19) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi10 Se19 Sn4'
_chemical_formula_weight         4064.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   28.152(6)
_cell_length_b                   4.1567(8)
_cell_length_c                   21.242(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.97(3)
_cell_angle_gamma                90.00
_cell_volume                     1876.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24389
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      29.6

_exptl_crystal_description       Needle
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      7.20
_exptl_crystal_density_diffrn    7.19
_exptl_crystal_density_method    'He gas pycnometry'
_exptl_crystal_F_000             3352
_exptl_absorpt_coefficient_mu    67.722
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_T_max  0.13
_exptl_absorpt_process_details   
; 
crystal description from video camera using FACEIT 
(STOE & Cie GmbH, Darmstadt, 2003) and optimized with X-SHAPE 
(STOE & Cie GmbH, Darmstadt, 2003) 
using set of equivalent reflections 
;
_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  'IPDS-2T Stoe'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24389
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         29.21
_reflns_number_total             2857
_reflns_number_gt                2566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_cell_refinement       'CELL (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_data_reduction        'INTEGRATE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1995)'
_computing_publication_material  ?

_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)+(0.0220P)²+24.9818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000310(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2857
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Bi1 Bi 0.106933(17) 0.5000 0.09428(2) 0.02154(9) Uani 0.84 2 d SP . .
Sn1 Sn 0.106933(17) 0.5000 0.09428(2) 0.02154(9) Uani 0.16 2 d SP . .
Bi2 Bi 0.005149(18) 0.0000 0.14944(2) 0.02083(9) Uani 0.74 2 d SP . .
Sn2 Sn 0.005149(18) 0.0000 0.14944(2) 0.02083(9) Uani 0.26 2 d SP . .
Bi3 Bi 0.228214(17) 0.5000 0.40204(2) 0.01996(9) Uani 0.80 2 d SP . .
Sn3 Sn 0.228214(17) 0.5000 0.40204(2) 0.01996(9) Uani 0.20 2 d SP . .
Bi4 Bi 0.20412(2) 0.0000 0.03963(3) 0.02128(10) Uani 0.52 2 d SP . .
Sn4 Sn 0.20412(2) 0.0000 0.03963(3) 0.02128(10) Uani 0.48 2 d SP . .
Bi5 Bi 0.095545(18) 0.5000 -0.20490(2) 0.02152(9) Uani 0.80 2 d SP . .
Sn5 Sn 0.095545(18) 0.5000 -0.20490(2) 0.02152(9) Uani 0.20 2 d SP . .
Bi6 Bi 0.098484(17) 0.5000 0.45688(2) 0.02263(9) Uani 0.90 2 d SP . .
Sn6 Sn 0.098484(17) 0.5000 0.45688(2) 0.02263(9) Uani 0.10 2 d SP . .
Bi7 Bi 0.15579(3) 0.0000 0.67869(4) 0.02824(12) Uani 0.40 2 d SP . .
Sn7 Sn 0.15579(3) 0.0000 0.67869(4) 0.02824(12) Uani 0.60 2 d SP . .
Se1 Se 0.0000 0.0000 0.0000 0.0174(2) Uani 1 4 d S . .
Se2 Se 0.20057(4) 0.0000 0.16905(5) 0.02098(18) Uani 1 2 d S . .
Se3 Se 0.10095(4) 0.5000 -0.05164(5) 0.01776(17) Uani 1 2 d S . .
Se4 Se 0.29924(4) 0.5000 0.12129(6) 0.0263(2) Uani 1 2 d S . .
Se5 Se 0.09731(4) 0.5000 0.22359(5) 0.02074(18) Uani 1 2 d S . .
Se6 Se 0.16823(4) 0.0000 0.42829(5) 0.01660(16) Uani 1 2 d S . .
Se7 Se 0.29062(4) 0.0000 0.38134(5) 0.01804(17) Uani 1 2 d S . .
Se8 Se 0.06230(4) 0.0000 0.50497(5) 0.01875(17) Uani 1 2 d S . .
Se9 Se -0.00291(4) 0.0000 0.27763(5) 0.01783(17) Uani 1 2 d S . .
Se10 Se 0.07772(4) 0.5000 -0.34870(5) 0.01910(17) 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
Bi1 Se2 2.8811(10) . ?
Bi1 Se2 2.8811(10) 1_565 ?
Bi1 Se5 2.9316(11) . ?
Bi1 Se3 2.9920(11) . ?
Bi1 Se1 3.0801(9) . ?
Bi1 Se1 3.0801(9) 1_565 ?
Bi2 Se5 2.8588(10) 1_545 ?
Bi2 Se5 2.8588(10) . ?
Bi2 Se9 2.8766(10) . ?
Bi2 Se3 3.0691(11) 5 ?
Bi2 Se3 3.0691(11) 5_565 ?
Bi2 Se1 3.0814(7) . ?
Bi3 Se6 2.7769(18) 7_556 ?
Bi3 Se7 2.9348(7) . ?
Bi3 Se7 2.9349(7) 1_565 ?
Bi3 Se6 2.9524(7) 1_565 ?
Bi3 Se6 2.9524(7) . ?
Bi3 Se5 3.104(2) . ?
Bi4 Se2 2.8159(11) . ?
Bi4 Se4 2.8997(10) 1_545 ?
Bi4 Se4 2.8997(10) . ?
Bi4 Se3 3.0217(11) . ?
Bi4 Se3 3.0217(11) 1_545 ?
Bi4 Se4 3.3570(14) 7 ?
Bi5 Se10 2.7518(11) . ?
Bi5 Se9 2.8678(9) 5 ?
Bi5 Se9 2.8678(9) 5_565 ?
Bi5 Se4 3.0576(11) 7_565 ?
Bi5 Se4 3.0576(11) 7 ?
Bi5 Se3 3.1579(11) . ?
Bi6 Se7 2.7363(19) 7_556 ?
Bi6 Se8 2.7865(7) 1_565 ?
Bi6 Se8 2.7866(7) . ?
Bi6 Se6 3.1793(8) . ?
Bi6 Se6 3.1793(8) 1_565 ?
Bi6 Se9 3.5656(15) 1_565 ?
Bi6 Se9 3.5657(15) . ?
Bi6 Se10 3.8651(18) 5_565 ?
Bi7 Se8 2.7943(18) . ?
Bi7 Se10 2.7951(8) 1_546 ?
Bi7 Se10 2.7951(8) 1_556 ?
Bi7 Se7 3.2775(9) 7_556 ?
Bi7 Se7 3.2775(9) 7_546 ?
Bi7 Se4 3.5500(16) 7_556 ?
Bi7 Se2 3.7392(17) 7_556 ?
Bi7 Se2 3.7392(17) 7_546 ?
Se1 Sn1 3.0801(9) 5 ?
Se1 Bi1 3.0801(9) 5 ?
Se1 Sn1 3.0801(9) 5_565 ?
Se1 Bi1 3.0801(9) 1_545 ?
Se1 Sn1 3.0801(9) 1_545 ?
Se1 Bi1 3.0801(9) 5_565 ?
Se2 Sn1 2.8811(10) 1_545 ?
Se2 Bi1 2.8811(10) 1_545 ?
Se2 Se7 3.431(2) . ?
Se2 Sn7 3.7392(17) 7_556 ?
Se3 Sn4 3.0217(11) 1_565 ?
Se3 Bi4 3.0217(11) 1_565 ?
Se3 Sn2 3.0692(11) 5 ?
Se3 Bi2 3.0692(11) 5 ?
Se4 Sn4 2.8996(10) 1_565 ?
Se4 Bi4 2.8996(10) 1_565 ?
Se4 Sn5 3.0576(11) 7_565 ?
Se4 Bi5 3.0576(11) 7_565 ?
Se4 Sn5 3.0576(11) 7 ?
Se4 Bi5 3.0576(11) 7 ?
Se5 Sn2 2.8588(10) 1_565 ?
Se5 Bi2 2.8588(10) 1_565 ?
Se6 Sn3 2.7769(18) 7_556 ?
Se6 Bi3 2.7769(18) 7_556 ?
Se6 Sn3 2.9524(7) 1_545 ?
Se6 Bi3 2.9524(7) 1_545 ?
Se7 Sn6 2.7363(19) 7_556 ?
Se7 Bi6 2.7363(19) 7_556 ?
Se7 Bi3 2.9349(7) 1_545 ?
Se7 Sn3 2.9349(7) 1_545 ?
Se7 Sn7 3.2777(9) 7_556 ?
Se7 Bi7 3.2777(9) 7_556 ?
Se8 Sn6 2.7865(7) 1_545 ?
Se8 Bi6 2.7865(7) 1_545 ?
Se8 Se8 3.3732(18) 5_556 ?
Se8 Se10 3.5216(11) 1_556 ?
Se9 Sn5 2.8678(9) 5 ?
Se9 Bi5 2.8678(9) 5 ?
Se9 Sn5 2.8678(9) 5_565 ?
Se9 Bi5 2.8678(9) 5_565 ?
Se10 Sn7 2.7950(8) 1_564 ?
Se10 Bi7 2.7950(8) 1_564 ?
Se10 Sn7 2.7950(8) 1_554 ?
Se10 Bi7 2.7950(8) 1_554 ?
Se10 Se8 3.5215(11) 1_554 ?
Se10 Se8 3.5215(11) 1_564 ?

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
Se2 Bi1 Se2 92.34(4) . 1_565 ?
Se2 Bi1 Se5 95.55(3) . . ?
Se2 Bi1 Se5 95.55(3) 1_565 . ?
Se2 Bi1 Se3 88.90(3) . . ?
Se2 Bi1 Se3 88.90(3) 1_565 . ?
Se5 Bi1 Se3 173.56(3) . . ?
Se2 Bi1 Se1 91.29(3) . . ?
Se2 Bi1 Se1 174.950(19) 1_565 . ?
Se5 Bi1 Se1 87.59(3) . . ?
Se3 Bi1 Se1 87.66(3) . . ?
Se2 Bi1 Se1 174.950(19) . 1_565 ?
Se2 Bi1 Se1 91.29(3) 1_565 1_565 ?
Se5 Bi1 Se1 87.59(3) . 1_565 ?
Se3 Bi1 Se1 87.66(3) . 1_565 ?
Se1 Bi1 Se1 84.87(3) . 1_565 ?
Se5 Bi2 Se5 93.27(4) 1_545 . ?
Se5 Bi2 Se9 94.86(3) 1_545 . ?
Se5 Bi2 Se9 94.86(3) . . ?
Se5 Bi2 Se3 90.54(3) 1_545 5 ?
Se5 Bi2 Se3 173.77(2) . 5 ?
Se9 Bi2 Se3 89.72(3) . 5 ?
Se5 Bi2 Se3 173.77(2) 1_545 5_565 ?
Se5 Bi2 Se3 90.54(3) . 5_565 ?
Se9 Bi2 Se3 89.72(3) . 5_565 ?
Se3 Bi2 Se3 85.25(4) 5 5_565 ?
Se5 Bi2 Se1 88.87(3) 1_545 . ?
Se5 Bi2 Se1 88.87(3) . . ?
Se9 Bi2 Se1 174.55(2) . . ?
Se3 Bi2 Se1 86.28(3) 5 . ?
Se3 Bi2 Se1 86.28(3) 5_565 . ?
Se6 Bi3 Se7 88.41(3) 7_556 . ?
Se6 Bi3 Se7 88.41(3) 7_556 1_565 ?
Se7 Bi3 Se7 90.17(3) . 1_565 ?
Se6 Bi3 Se6 89.92(3) 7_556 1_565 ?
Se7 Bi3 Se6 178.30(3) . 1_565 ?
Se7 Bi3 Se6 90.15(2) 1_565 1_565 ?
Se6 Bi3 Se6 89.92(3) 7_556 . ?
Se7 Bi3 Se6 90.14(2) . . ?
Se7 Bi3 Se6 178.30(3) 1_565 . ?
Se6 Bi3 Se6 89.49(3) 1_565 . ?
Se6 Bi3 Se5 168.72(3) 7_556 . ?
Se7 Bi3 Se5 99.50(3) . . ?
Se7 Bi3 Se5 99.50(3) 1_565 . ?
Se6 Bi3 Se5 82.09(3) 1_565 . ?
Se6 Bi3 Se5 82.09(3) . . ?
Se2 Bi4 Se4 91.49(4) . 1_545 ?
Se2 Bi4 Se4 91.49(4) . . ?
Se4 Bi4 Se4 91.57(4) 1_545 . ?
Se2 Bi4 Se3 89.53(3) . . ?
Se4 Bi4 Se3 177.44(2) 1_545 . ?
Se4 Bi4 Se3 90.75(4) . . ?
Se2 Bi4 Se3 89.54(3) . 1_545 ?
Se4 Bi4 Se3 90.75(4) 1_545 1_545 ?
Se4 Bi4 Se3 177.44(2) . 1_545 ?
Se3 Bi4 Se3 86.91(4) . 1_545 ?
Se2 Bi4 Se4 177.24(3) . 7 ?
Se4 Bi4 Se4 90.43(4) 1_545 7 ?
Se4 Bi4 Se4 90.44(4) . 7 ?
Se3 Bi4 Se4 88.46(3) . 7 ?
Se3 Bi4 Se4 88.46(3) 1_545 7 ?
Se10 Bi5 Se9 87.85(3) . 5 ?
Se10 Bi5 Se9 87.85(3) . 5_565 ?
Se9 Bi5 Se9 92.89(4) 5 5_565 ?
Se10 Bi5 Se4 92.69(4) . 7_565 ?
Se9 Bi5 Se4 176.36(2) 5 7_565 ?
Se9 Bi5 Se4 90.73(3) 5_565 7_565 ?
Se10 Bi5 Se4 92.69(4) . 7 ?
Se9 Bi5 Se4 90.73(3) 5 7 ?
Se9 Bi5 Se4 176.36(2) 5_565 7 ?
Se4 Bi5 Se4 85.65(4) 7_565 7 ?
Se10 Bi5 Se3 174.17(3) . . ?
Se9 Bi5 Se3 88.13(3) 5 . ?
Se9 Bi5 Se3 88.13(3) 5_565 . ?
Se4 Bi5 Se3 91.59(4) 7_565 . ?
Se4 Bi5 Se3 91.59(4) 7 . ?
Se7 Bi6 Se8 85.98(3) 7_556 1_565 ?
Se7 Bi6 Se8 85.98(3) 7_556 . ?
Se8 Bi6 Se8 96.47(3) 1_565 . ?
Se7 Bi6 Se6 84.32(3) 7_556 . ?
Se8 Bi6 Se6 167.85(2) 1_565 . ?
Se8 Bi6 Se6 90.14(2) . . ?
Se7 Bi6 Se6 84.32(3) 7_556 1_565 ?
Se8 Bi6 Se6 90.14(2) 1_565 1_565 ?
Se8 Bi6 Se6 167.85(2) . 1_565 ?
Se6 Bi6 Se6 81.64(3) . 1_565 ?
Se7 Bi6 Se9 142.80(2) 7_556 1_565 ?
Se8 Bi6 Se9 74.19(3) 1_565 1_565 ?
Se8 Bi6 Se9 126.66(3) . 1_565 ?
Se6 Bi6 Se9 109.83(3) . 1_565 ?
Se6 Bi6 Se9 64.99(3) 1_565 1_565 ?
Se7 Bi6 Se9 142.796(19) 7_556 . ?
Se8 Bi6 Se9 126.66(3) 1_565 . ?
Se8 Bi6 Se9 74.20(3) . . ?
Se6 Bi6 Se9 64.98(3) . . ?
Se6 Bi6 Se9 109.83(3) 1_565 . ?
Se9 Bi6 Se9 71.31(4) 1_565 . ?
Se7 Bi6 Se10 135.18(4) 7_556 5_565 ?
Se8 Bi6 Se10 65.35(2) 1_565 5_565 ?
Se8 Bi6 Se10 65.35(2) . 5_565 ?
Se6 Bi6 Se10 126.80(2) . 5_565 ?
Se6 Bi6 Se10 126.80(2) 1_565 5_565 ?
Se9 Bi6 Se10 63.15(3) 1_565 5_565 ?
Se9 Bi6 Se10 63.15(3) . 5_565 ?
Se8 Bi7 Se10 78.11(3) . 1_546 ?
Se8 Bi7 Se10 78.11(3) . 1_556 ?
Se10 Bi7 Se10 96.07(4) 1_546 1_556 ?
Se8 Bi7 Se7 76.21(3) . 7_556 ?
Se10 Bi7 Se7 152.91(3) 1_546 7_556 ?
Se10 Bi7 Se7 86.97(2) 1_556 7_556 ?
Se8 Bi7 Se7 76.21(3) . 7_546 ?
Se10 Bi7 Se7 86.97(2) 1_546 7_546 ?
Se10 Bi7 Se7 152.91(3) 1_556 7_546 ?
Se7 Bi7 Se7 78.71(3) 7_556 7_546 ?
Se8 Bi7 Se4 150.29(3) . 7_556 ?
Se10 Bi7 Se4 82.17(3) 1_546 7_556 ?
Se10 Bi7 Se4 82.17(3) 1_556 7_556 ?
Se7 Bi7 Se4 124.87(3) 7_556 7_556 ?
Se7 Bi7 Se4 124.87(3) 7_546 7_556 ?
Se8 Bi7 Se2 133.66(3) . 7_556 ?
Se10 Bi7 Se2 148.23(3) 1_546 7_556 ?
Se10 Bi7 Se2 91.35(3) 1_556 7_556 ?
Se7 Bi7 Se2 58.10(3) 7_556 7_556 ?
Se7 Bi7 Se2 100.16(3) 7_546 7_556 ?
Se4 Bi7 Se2 68.28(3) 7_556 7_556 ?
Se8 Bi7 Se2 133.66(3) . 7_546 ?
Se10 Bi7 Se2 91.35(3) 1_546 7_546 ?
Se10 Bi7 Se2 148.23(3) 1_556 7_546 ?
Se7 Bi7 Se2 100.16(3) 7_556 7_546 ?
Se7 Bi7 Se2 58.10(3) 7_546 7_546 ?
Se4 Bi7 Se2 68.28(3) 7_556 7_546 ?
Se2 Bi7 Se2 67.54(4) 7_556 7_546 ?
Bi1 Se1 Sn1 180.0 . 5 ?
Bi1 Se1 Bi1 180.0 . 5 ?
Sn1 Se1 Bi1 0.00(3) 5 5 ?
Bi1 Se1 Sn1 95.13(3) . 5_565 ?
Sn1 Se1 Sn1 84.87(3) 5 5_565 ?
Bi1 Se1 Sn1 84.87(3) 5 5_565 ?
Bi1 Se1 Bi1 84.87(3) . 1_545 ?
Sn1 Se1 Bi1 95.13(3) 5 1_545 ?
Bi1 Se1 Bi1 95.13(3) 5 1_545 ?
Sn1 Se1 Bi1 180.000(14) 5_565 1_545 ?
Bi1 Se1 Sn1 84.87(3) . 1_545 ?
Sn1 Se1 Sn1 95.13(3) 5 1_545 ?
Bi1 Se1 Sn1 95.13(3) 5 1_545 ?
Sn1 Se1 Sn1 180.000(14) 5_565 1_545 ?
Bi1 Se1 Sn1 0.000(14) 1_545 1_545 ?
Bi1 Se1 Bi1 95.13(3) . 5_565 ?
Sn1 Se1 Bi1 84.87(3) 5 5_565 ?
Bi1 Se1 Bi1 84.87(3) 5 5_565 ?
Sn1 Se1 Bi1 0.000(15) 5_565 5_565 ?
Bi1 Se1 Bi1 180.000(15) 1_545 5_565 ?
Sn1 Se1 Bi1 180.000(15) 1_545 5_565 ?
Bi4 Se2 Sn1 93.85(3) . 1_545 ?
Bi4 Se2 Bi1 93.85(3) . 1_545 ?
Sn1 Se2 Bi1 0.000(16) 1_545 1_545 ?
Bi4 Se2 Bi1 93.85(3) . . ?
Sn1 Se2 Bi1 92.34(4) 1_545 . ?
Bi1 Se2 Bi1 92.34(4) 1_545 . ?
Bi4 Se2 Se7 144.55(4) . . ?
Sn1 Se2 Se7 110.19(4) 1_545 . ?
Bi1 Se2 Se7 110.19(4) 1_545 . ?
Bi1 Se2 Se7 110.19(4) . . ?
Bi4 Se2 Sn7 97.70(4) . 7_556 ?
Sn1 Se2 Sn7 163.23(3) 1_545 7_556 ?
Bi1 Se2 Sn7 163.23(3) 1_545 7_556 ?
Bi1 Se2 Sn7 98.95(3) . 7_556 ?
Se7 Se2 Sn7 54.20(3) . 7_556 ?
Bi1 Se3 Bi4 87.58(3) . . ?
Bi1 Se3 Sn4 87.58(3) . 1_565 ?
Bi4 Se3 Sn4 86.91(4) . 1_565 ?
Bi1 Se3 Bi4 87.58(3) . 1_565 ?
Bi4 Se3 Bi4 86.91(4) . 1_565 ?
Sn4 Se3 Bi4 0.000(18) 1_565 1_565 ?
Bi1 Se3 Sn2 94.02(3) . 5 ?
Bi4 Se3 Sn2 93.90(3) . 5 ?
Sn4 Se3 Sn2 178.23(3) 1_565 5 ?
Bi4 Se3 Sn2 178.23(3) 1_565 5 ?
Bi1 Se3 Bi2 94.02(3) . 5 ?
Bi4 Se3 Bi2 93.90(3) . 5 ?
Sn4 Se3 Bi2 178.23(3) 1_565 5 ?
Bi4 Se3 Bi2 178.23(3) 1_565 5 ?
Sn2 Se3 Bi2 0.00(3) 5 5 ?
Sn4 Se4 Bi4 0.000(18) 1_565 1_565 ?
Sn4 Se4 Bi4 91.58(4) 1_565 . ?
Bi4 Se4 Bi4 91.58(4) 1_565 . ?
Sn4 Se4 Sn5 91.33(3) 1_565 7_565 ?
Bi4 Se4 Sn5 91.33(3) 1_565 7_565 ?
Bi4 Se4 Sn5 176.05(4) . 7_565 ?
Sn4 Se4 Bi5 91.33(3) 1_565 7_565 ?
Bi4 Se4 Bi5 91.33(3) 1_565 7_565 ?
Bi4 Se4 Bi5 176.05(4) . 7_565 ?
Sn5 Se4 Bi5 0.000(15) 7_565 7_565 ?
Sn4 Se4 Sn5 176.05(4) 1_565 7 ?
Bi4 Se4 Sn5 176.05(4) 1_565 7 ?
Bi4 Se4 Sn5 91.33(3) . 7 ?
Sn5 Se4 Sn5 85.64(4) 7_565 7 ?
Bi5 Se4 Sn5 85.64(4) 7_565 7 ?
Sn4 Se4 Bi5 176.05(4) 1_565 7 ?
Bi4 Se4 Bi5 176.05(4) 1_565 7 ?
Bi4 Se4 Bi5 91.33(3) . 7 ?
Sn5 Se4 Bi5 85.64(4) 7_565 7 ?
Bi5 Se4 Bi5 85.64(4) 7_565 7 ?
Sn5 Se4 Bi5 0.000(14) 7 7 ?
Sn2 Se5 Bi2 0.000(15) 1_565 1_565 ?
Sn2 Se5 Bi2 93.27(4) 1_565 . ?
Bi2 Se5 Bi2 93.27(4) 1_565 . ?
Sn2 Se5 Bi1 95.27(3) 1_565 . ?
Bi2 Se5 Bi1 95.27(3) 1_565 . ?
Bi2 Se5 Bi1 95.27(3) . . ?
Sn2 Se5 Bi3 126.50(3) 1_565 . ?
Bi2 Se5 Bi3 126.50(3) 1_565 . ?
Bi2 Se5 Bi3 126.50(3) . . ?
Bi1 Se5 Bi3 112.28(4) . . ?
Sn3 Se6 Bi3 0.000(15) 7_556 7_556 ?
Sn3 Se6 Sn3 90.08(3) 7_556 1_545 ?
Bi3 Se6 Sn3 90.08(3) 7_556 1_545 ?
Sn3 Se6 Bi3 90.08(3) 7_556 1_545 ?
Bi3 Se6 Bi3 90.08(3) 7_556 1_545 ?
Sn3 Se6 Bi3 0.000(15) 1_545 1_545 ?
Sn3 Se6 Bi3 90.08(3) 7_556 . ?
Bi3 Se6 Bi3 90.08(3) 7_556 . ?
Sn3 Se6 Bi3 89.49(3) 1_545 . ?
Bi3 Se6 Bi3 89.49(3) 1_545 . ?
Sn3 Se6 Bi6 90.36(3) 7_556 . ?
Bi3 Se6 Bi6 90.36(3) 7_556 . ?
Sn3 Se6 Bi6 176.05(2) 1_545 . ?
Bi3 Se6 Bi6 176.05(2) 1_545 . ?
Bi3 Se6 Bi6 94.431(17) . . ?
Sn6 Se7 Bi6 0.000(17) 7_556 7_556 ?
Sn6 Se7 Bi3 96.54(3) 7_556 . ?
Bi6 Se7 Bi3 96.54(3) 7_556 . ?
Sn6 Se7 Bi3 96.55(3) 7_556 1_545 ?
Bi6 Se7 Bi3 96.55(3) 7_556 1_545 ?
Bi3 Se7 Bi3 90.17(3) . 1_545 ?
Sn6 Se7 Sn3 96.55(3) 7_556 1_545 ?
Bi6 Se7 Sn3 96.55(3) 7_556 1_545 ?
Bi3 Se7 Sn3 90.17(3) . 1_545 ?
Bi3 Se7 Sn3 0.000(13) 1_545 1_545 ?
Sn6 Se7 Sn7 92.95(3) 7_556 7_556 ?
Bi6 Se7 Sn7 92.95(3) 7_556 7_556 ?
Bi3 Se7 Sn7 94.743(18) . 7_556 ?
Bi3 Se7 Sn7 168.75(3) 1_545 7_556 ?
Sn3 Se7 Sn7 168.75(3) 1_545 7_556 ?
Sn6 Se7 Bi7 92.95(3) 7_556 7_556 ?
Bi6 Se7 Bi7 92.95(3) 7_556 7_556 ?
Bi3 Se7 Bi7 94.743(18) . 7_556 ?
Bi3 Se7 Bi7 168.75(3) 1_545 7_556 ?
Sn3 Se7 Bi7 168.75(3) 1_545 7_556 ?
Sn7 Se7 Bi7 0.000(14) 7_556 7_556 ?
Sn6 Se8 Bi6 0.0 1_545 1_545 ?
Sn6 Se8 Bi6 96.47(3) 1_545 . ?
Bi6 Se8 Bi6 96.47(3) 1_545 . ?
Sn6 Se8 Bi7 103.29(3) 1_545 . ?
Bi6 Se8 Bi7 103.29(3) 1_545 . ?
Bi6 Se8 Bi7 103.29(3) . . ?
Sn6 Se8 Se8 126.31(2) 1_545 5_556 ?
Bi6 Se8 Se8 126.31(2) 1_545 5_556 ?
Bi6 Se8 Se8 126.31(2) . 5_556 ?
Bi7 Se8 Se8 97.07(5) . 5_556 ?
Sn6 Se8 Se10 154.24(4) 1_545 1_556 ?
Bi6 Se8 Se10 154.24(4) 1_545 1_556 ?
Bi6 Se8 Se10 91.16(2) . 1_556 ?
Bi7 Se8 Se10 50.96(2) . 1_556 ?
Se8 Se8 Se10 64.94(4) 5_556 1_556 ?
Sn5 Se9 Bi5 0.000(17) 5 5 ?
Sn5 Se9 Sn5 92.89(4) 5 5_565 ?
Bi5 Se9 Sn5 92.89(4) 5 5_565 ?
Sn5 Se9 Bi5 92.89(4) 5 5_565 ?
Bi5 Se9 Bi5 92.89(4) 5 5_565 ?
Sn5 Se9 Bi5 0.000(15) 5_565 5_565 ?
Sn5 Se9 Bi2 95.64(3) 5 . ?
Bi5 Se9 Bi2 95.64(3) 5 . ?
Sn5 Se9 Bi2 95.64(3) 5_565 . ?
Bi5 Se9 Bi2 95.64(3) 5_565 . ?
Sn5 Se9 Bi6 143.73(3) 5 . ?
Bi5 Se9 Bi6 143.73(3) 5 . ?
Sn5 Se9 Bi6 87.79(4) 5_565 . ?
Bi5 Se9 Bi6 87.79(4) 5_565 . ?
Bi2 Se9 Bi6 120.41(3) . . ?
Bi5 Se10 Sn7 102.87(4) . 1_564 ?
Bi5 Se10 Bi7 102.87(4) . 1_564 ?
Sn7 Se10 Bi7 0.00(2) 1_564 1_564 ?
Bi5 Se10 Sn7 102.87(4) . 1_554 ?
Sn7 Se10 Sn7 96.08(4) 1_564 1_554 ?
Bi7 Se10 Sn7 96.08(4) 1_564 1_554 ?
Bi5 Se10 Bi7 102.87(4) . 1_554 ?
Sn7 Se10 Bi7 96.08(4) 1_564 1_554 ?
Bi7 Se10 Bi7 96.08(4) 1_564 1_554 ?
Sn7 Se10 Bi7 0.00(2) 1_554 1_554 ?
Bi5 Se10 Se8 143.810(14) . 1_554 ?
Sn7 Se10 Se8 104.33(3) 1_564 1_554 ?
Bi7 Se10 Se8 104.33(3) 1_564 1_554 ?
Sn7 Se10 Se8 50.94(3) 1_554 1_554 ?
Bi7 Se10 Se8 50.94(3) 1_554 1_554 ?
Bi5 Se10 Se8 143.810(14) . 1_564 ?
Sn7 Se10 Se8 50.94(3) 1_564 1_564 ?
Bi7 Se10 Se8 50.94(3) 1_564 1_564 ?
Sn7 Se10 Se8 104.33(3) 1_554 1_564 ?
Bi7 Se10 Se8 104.33(3) 1_554 1_564 ?
Se8 Se10 Se8 72.34(3) 1_554 1_564 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.21
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.271
_refine_diff_density_min         -2.671
_refine_diff_density_rms         0.329
