# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Sn3S4
_database_code_depnum_ccdc_archive 'CCDC 1790997'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'S4 Sn3'
_chemical_formula_weight         484.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+1/4'
'x+1/4, -z, y+1/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'z+1/4, y+1/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+1/4, -z'
'-y, -x, -z'
'-x, z+1/4, y+1/4'
'-x, -z, -y'
'z+1/4, -y, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+3/4'
'x+1/4, -z+1/2, y+3/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'z+1/4, y+3/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+3/4, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+3/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x+3/4, -z, y+3/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'z+3/4, y+1/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+1/4, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z+1/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'z+3/4, -y, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+1/4'
'x+3/4, -z+1/2, y+1/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'z+3/4, y+3/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+3/4, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'z+3/4, -y+1/2, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x-1/4, z, -y-1/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-1/4, y'
'-z-1/4, -y-1/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-1/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-1/4, z'
'y, x, z'
'x, -z-1/4, -y-1/4'
'x, z, y'
'-z-1/4, y, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z+1/4'
'-x-1/4, z+1/2, -y+1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-z-1/4, -y+1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x+1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-z-1/4, y+1/2, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-z+1/4, -y-1/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z-1/4, -y+1/4'
'x+1/2, z, y+1/2'
'-z+1/4, y, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/4, z+1/2, -y-1/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z+1/4, y'
'-z+1/4, -y+1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x+1/4, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-z+1/4, y+1/2, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   10.50180(6)
_cell_length_b                   10.50180(6)
_cell_length_c                   10.50180(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1158.22(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    16436
_cell_measurement_theta_min      2.6350
_cell_measurement_theta_max      44.2760

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.555
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1536
_exptl_crystal_size_mid          0.1017
_exptl_crystal_size_min          0.0608
_exptl_absorpt_coefficient_mu    7.431
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_ambient_temperature      90.0(1)
_diffrn_radiation_wavelength     0.56085
_diffrn_radiation_type           AgK\a
_diffrn_source                   'Enhance (Ag) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0326440000
_diffrn_orient_matrix_UB_12      -0.0353973000
_diffrn_orient_matrix_UB_13      0.0227733000
_diffrn_orient_matrix_UB_21      0.0153100000
_diffrn_orient_matrix_UB_22      0.0368242000
_diffrn_orient_matrix_UB_23      0.0353101000
_diffrn_orient_matrix_UB_31      -0.0392128000
_diffrn_orient_matrix_UB_32      -0.0150757000
_diffrn_orient_matrix_UB_33      0.0327567000
_diffrn_detector_area_resol_mean 16.0128
_diffrn_reflns_number            7568
_diffrn_reflns_av_unetI/netI     0.0059
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         23.556
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -118.00  -49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.9249 -160.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega -118.00  -49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.9249 -160.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega -113.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.9249   19.0000  150.0000 179

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00   60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.9249   38.0000  -60.0000 131

#__ type_ start__ end____ width___ exp.time_
  5 omega -102.00   18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.9249  -57.0000  150.0000 120

#__ type_ start__ end____ width___ exp.time_
  6 omega -112.00   22.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.9249  -77.0000   30.0000 134

#__ type_ start__ end____ width___ exp.time_
  7 omega  -18.00  102.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9249   57.0000  -60.0000 120

#__ type_ start__ end____ width___ exp.time_
  8 omega   21.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9249 -160.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   21.00  154.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   76.0000  129.5881 133

#__ type_ start__ end____ width___ exp.time_
 10 omega   20.00  154.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000 -120.0000 134

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  153.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478  111.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
 12 omega   19.00  146.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   50.0000   60.0000 127

#__ type_ start__ end____ width___ exp.time_
 13 omega   19.00   46.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   80.0000  157.2538 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   20.00  154.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000    0.0000 134

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  153.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478  111.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   75.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478  -50.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   59.00  137.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega   18.00   43.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   81.0000   56.7121 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   20.00   45.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   21.00   47.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   22.00   48.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   63.00  157.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478  160.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 23 omega   20.00  114.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 24 omega   20.00   46.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   94.00  154.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 26 omega  101.00  153.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478  111.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 27 omega   74.00  143.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478  160.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
 28 omega  -23.00  119.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478  -92.0000  150.0000 142

#__ type_ start__ end____ width___ exp.time_
 29 omega   20.00  151.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000 -150.0000 131

#__ type_ start__ end____ width___ exp.time_
 30 omega   41.00  145.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   64.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 31 omega   19.00   44.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   80.0000  -47.0570 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   60.00   99.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 33 omega   18.00   43.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   82.0000 -107.8784 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   58.00  147.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   77.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
 35 omega   18.00   45.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       65.7478   81.0000  142.6908 27
;

_reflns_number_total             109
_reflns_number_gt                109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.55
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_Friedel_fraction         
;
 is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'shelxl_version_number 2013-3'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+52.0902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         109
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.584
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.307

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 1.0000 0.5000 0.5000 0.0086(4) Uani 1 12 d S T P . .
Sn2 Sn 0.6250 0.6250 0.6250 0.0134(4) Uani 1 24 d S T P . .
S3 S 0.76056(14) 0.48944(14) 0.48944(14) 0.0112(6) Uani 1 6 d S T P . .


_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
Sn1 S3 2.5194(13) . ?
Sn1 S3 2.5194(13) 170_566 ?
Sn1 S3 2.5194(13) 74_645 ?
Sn1 S3 2.5194(13) 171_556 ?
Sn1 S3 2.5194(13) 97_766 ?
Sn1 S3 2.5194(13) 75_655 ?
Sn2 S3 2.466(2) 148_656 ?
Sn2 S3 2.466(2) 3_665 ?
Sn2 S3 2.466(2) 122_566 ?
Sn2 S3 2.466(2) . ?
S3 Sn1 2.5194(13) 28_564 ?
S3 Sn1 2.5194(13) 75_655 ?

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
S3 Sn1 S3 84.85(7) . 170_566 ?
S3 Sn1 S3 95.15(7) . 74_645 ?
S3 Sn1 S3 180.0 170_566 74_645 ?
S3 Sn1 S3 95.15(7) . 171_556 ?
S3 Sn1 S3 95.15(7) 170_566 171_556 ?
S3 Sn1 S3 84.85(7) 74_645 171_556 ?
S3 Sn1 S3 180.0 . 97_766 ?
S3 Sn1 S3 95.15(7) 170_566 97_766 ?
S3 Sn1 S3 84.85(7) 74_645 97_766 ?
S3 Sn1 S3 84.85(7) 171_556 97_766 ?
S3 Sn1 S3 84.85(7) . 75_655 ?
S3 Sn1 S3 84.85(7) 170_566 75_655 ?
S3 Sn1 S3 95.15(7) 74_645 75_655 ?
S3 Sn1 S3 180.0 171_556 75_655 ?
S3 Sn1 S3 95.15(7) 97_766 75_655 ?
S3 Sn2 S3 109.5 148_656 3_665 ?
S3 Sn2 S3 109.471(1) 148_656 122_566 ?
S3 Sn2 S3 109.471(1) 3_665 122_566 ?
S3 Sn2 S3 109.471(1) 148_656 . ?
S3 Sn2 S3 109.471(1) 3_665 . ?
S3 Sn2 S3 109.5 122_566 . ?
Sn2 S3 Sn1 121.70(5) . . ?
Sn2 S3 Sn1 121.70(5) . 28_564 ?
Sn1 S3 Sn1 94.93(6) . 28_564 ?
Sn2 S3 Sn1 121.70(5) . 75_655 ?
Sn1 S3 Sn1 94.93(6) . 75_655 ?
Sn1 S3 Sn1 94.93(6) 28_564 75_655 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14 12 2 0.0455 -14.0004 12.0003 1.9988 -0.8363 0.2981 0.4336
17 -2 7 0.0271 16.9999 -2.0001 7.0008 0.7852 0.4338 -0.4071
9 -6 15 0.0421 8.9995 -6.0000 15.0004 0.8478 0.4465 0.2289
10 -12 -11 0.0200 10.0008 -12.0004 -10.9989 0.5008 -0.6772 -0.5715
2 -18 -6 0.0148 2.0006 -18.0003 -5.9992 0.5658 -0.8441 -0.0036
-8 17 -4 0.0592 -8.0002 17.0003 -4.0009 -0.9540 0.3623 -0.0736
13 4 -13 0.0462 13.0006 3.9998 -12.9992 -0.0132 -0.1127 -0.9959
-15 -10 -7 0.0337 -14.9996 -10.0001 -7.0004 -0.2951 -0.8451 0.5096
10 9 13 0.0510 9.9993 9.0002 13.0000 0.3039 0.9435 -0.1019
-14 -5 12 0.0656 -14.0005 -4.9998 11.9992 -0.0068 0.0252 1.0174
-14 -5 11 0.0639 -14.0005 -4.9998 10.9992 -0.0296 -0.0101 0.9847
11 10 -12 0.0581 11.0004 9.9999 -11.9995 -0.2681 0.1130 -0.9752
14 -13 -1 0.0125 14.0004 -13.0003 -0.9988 0.8945 -0.2996 -0.3857
1 -17 9 0.0337 0.9999 -17.0002 9.0004 0.8394 -0.2929 0.5119



#END8
