# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Cs2AgBiBr6_Sn_pure
_database_code_depnum_ccdc_archive 'CCDC 1918859'
loop_
_audit_author_name
_audit_author_address
'Hemamala I. Karunadasa'
;Stanford University
United States of America
;
_audit_update_record             
;
2019-05-25 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        'Tin Alloyed Dicesium Silver Bismuth Bromide'
_chemical_formula_moiety         '0.5(Ag1.72 Bi2 Br12 Sn0.14), 2(Cs)'
_chemical_formula_sum            'Ag0.86 Bi Br6 Cs2 Sn0.07'
_chemical_formula_weight         1055.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.9438 1.0458 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Bi Bi -3.3340 10.1057 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Br Br -0.1849 2.3454 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Cs Cs -0.3727 2.0168 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Sn Sn -0.6813 1.3526 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   11.2615(6)
_cell_length_b                   11.2615(6)
_cell_length_c                   11.2615(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1428.2(2)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    8247
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.396
_exptl_absorpt_coefficient_mu    32.509
_exptl_absorpt_correction_T_max  0.3638
_exptl_absorpt_correction_T_min  0.3187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.8760.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1787
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11633
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         27.239
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                122
_reflns_number_total             122
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Bruker SHELXTL Bruker-AXS, Madison WI
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS 2014/4 Bruker-AXS, Madison WI'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         122
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0095
_refine_ls_R_factor_gt           0.0095
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0073P)²+7.3236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0226
_refine_ls_wR_factor_ref         0.0226
_refine_special_details          
;
Structure refinement assuming full occupancy of all atoms results in 
significant missing electron density on the Ag site. 
Freely refining the occupancy of the 
Ag site results in an occupancy of 93.5%. Based on charge balance 
considerations, Sn(II) substitution at the Ag site generates one
Ag vacancy per subsitution. To model this, first the Ag site was split
into Sn and Ag using the EADP constraint. Because the atoms
occupy the same lattice position, the EXYZ contraint was used for Ag and Sn. 
The SUMP restraint was used to model the mixed Ag/Sn site:
Ag was assigned FVAR 2 and a coefficient of 1, while Sn was assigned FVAR
3 and a coefficient of 2 to reflect the 1:1 ratio of vacancies to Sn. A
sigma of 0.01 was used. Refinment with these constraints and restraints 
results in a Ag site occupancy of 85.9% and Sn site occupancy of 7.0%.

1. Shared sites
{Ag1, Sn1}
2. Uiso/Uaniso restraints and constraints
Uiso(Ag1) = Uiso(Sn1)
3. Others
 1*[Sof(Ag1)]+2*[Sof(Sn1)]=1 with esd of 0.01
 Fixed Sof: Cs1(0.04167)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Bi1 Bi 0.5000 0.5000 0.5000 0.02184(14) Uani 1 48 d S T P . .
Cs1 Cs 0.2500 0.2500 0.7500 0.0537(2) Uani 1 24 d . . . . .
Ag1 Ag 0.5000 0.5000 1.0000 0.0271(3) Uiso 0.859(15) 48 d S T P . 1
Br1 Br 0.5000 0.5000 0.75079(5) 0.0565(2) Uani 1 8 d S T P . .
Sn1 Sn 0.5000 0.5000 1.0000 0.0271(3) Uiso 0.070(12) 48 d S T P . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.02184(14) 0.02184(14) 0.02184(14) 0.000 0.000 0.000
Cs1 0.0537(2) 0.0537(2) 0.0537(2) 0.000 0.000 0.000
Br1 0.0747(3) 0.0747(3) 0.0201(3) 0.000 0.000 0.000

_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 Br1 2.8242(6) . ?
Bi1 Br1 2.8243(6) 5 ?
Bi1 Br1 2.8243(6) 101_666 ?
Bi1 Br1 2.8243(6) 97_666 ?
Bi1 Br1 2.8243(6) 105_666 ?
Bi1 Br1 2.8243(6) 9 ?
Ag1 Br1 2.8065(6) 129_666 ?
Ag1 Br1 2.8065(6) 149_666 ?
Ag1 Br1 2.8065(6) 33_545 ?
Ag1 Br1 2.8065(6) 97_667 ?
Ag1 Br1 2.8065(6) . ?
Ag1 Br1 2.8065(6) 53_455 ?
Br1 Sn1 2.8065(6) . ?
Sn1 Br1 2.8065(6) 33_545 ?
Sn1 Br1 2.8065(6) 53_455 ?
Sn1 Br1 2.8065(6) 149_666 ?
Sn1 Br1 2.8065(6) 97_667 ?
Sn1 Br1 2.8065(6) 129_666 ?

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
Br1 Bi1 Br1 90.0 . 105_666 ?
Br1 Bi1 Br1 90.0 105_666 5 ?
Br1 Bi1 Br1 90.0 . 101_666 ?
Br1 Bi1 Br1 180.0 5 101_666 ?
Br1 Bi1 Br1 90.0 97_666 5 ?
Br1 Bi1 Br1 90.0 5 9 ?
Br1 Bi1 Br1 180.0 . 97_666 ?
Br1 Bi1 Br1 90.0 97_666 101_666 ?
Br1 Bi1 Br1 90.0 . 9 ?
Br1 Bi1 Br1 180.0 105_666 9 ?
Br1 Bi1 Br1 90.0 105_666 97_666 ?
Br1 Bi1 Br1 90.0 97_666 9 ?
Br1 Bi1 Br1 90.0 105_666 101_666 ?
Br1 Bi1 Br1 90.0 . 5 ?
Br1 Bi1 Br1 90.0 101_666 9 ?
Br1 Ag1 Br1 180.0 129_666 33_545 ?
Br1 Ag1 Br1 90.0 33_545 . ?
Br1 Ag1 Br1 90.0 33_545 149_666 ?
Br1 Ag1 Br1 90.0 33_545 53_455 ?
Br1 Ag1 Br1 90.0 33_545 97_667 ?
Br1 Ag1 Br1 90.0 129_666 149_666 ?
Br1 Ag1 Br1 90.0 129_666 97_667 ?
Br1 Ag1 Br1 180.0 53_455 149_666 ?
Br1 Ag1 Br1 90.0 149_666 . ?
Br1 Ag1 Br1 90.0 97_667 53_455 ?
Br1 Ag1 Br1 90.0 97_667 149_666 ?
Br1 Ag1 Br1 90.0 53_455 . ?
Br1 Ag1 Br1 90.0 129_666 . ?
Br1 Ag1 Br1 90.0 129_666 53_455 ?
Br1 Ag1 Br1 180.0 97_667 . ?
Ag1 Br1 Bi1 180.0 . . ?
Sn1 Br1 Bi1 180.0 . . ?
Br1 Sn1 Br1 90.0 33_545 149_666 ?
Br1 Sn1 Br1 90.0 33_545 53_455 ?
Br1 Sn1 Br1 90.0 129_666 53_455 ?
Br1 Sn1 Br1 90.0 129_666 149_666 ?
Br1 Sn1 Br1 90.0 97_667 53_455 ?
Br1 Sn1 Br1 90.0 33_545 . ?
Br1 Sn1 Br1 90.0 97_667 149_666 ?
Br1 Sn1 Br1 180.0 53_455 149_666 ?
Br1 Sn1 Br1 180.0 129_666 33_545 ?
Br1 Sn1 Br1 90.0 129_666 . ?
Br1 Sn1 Br1 180.0 97_667 . ?
Br1 Sn1 Br1 90.0 53_455 . ?
Br1 Sn1 Br1 90.0 129_666 97_667 ?
Br1 Sn1 Br1 90.0 149_666 . ?
Br1 Sn1 Br1 90.0 33_545 97_667 ?

_shelx_res_file                  
;
    new.res created by SHELXL-2014/7

TITL new_a.res in Fm-3m
REM Old TITL new in Fm-3m
REM SHELXT solution in Fm-3m
REM R1 0.917, Rweak 0.133, Alpha 0.253, Orientation as input
REM Formula found by SHELXT: Br3 Cs3 Bi2
CELL 0.6888 11.2615 11.2615 11.2615 90 90 90
ZERR 3.99936 0.0006 0.0006 0.0006 0 0 0
LATT 4
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM +Y,-X,+Z
SYMM -Y,+X,+Z
SYMM +X,+Z,-Y
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +X,-Z,+Y
SYMM +Z,+Y,-X
SYMM +Z,-Y,+X
SYMM -Z,+Y,+X
SYMM -Z,-Y,-X
SFAC Ag Bi Br Cs Sn
DISP Ag -0.9438 1.0458 4310.33
DISP Bi -3.334 10.1057 40194.75
DISP Br -0.1849 2.3454 9239.23
DISP Cs -0.3727 2.0168 8180.21
DISP Sn -0.6813 1.3526 5536.89
UNIT 3.43 4 24 8 0.28
EADP Ag1 Sn1
EXYZ Ag1 Sn1
SUMP 1 0.01 1 2 2 3

L.S. 20
PLAN  3
SIZE 0.035 0.035 0.035
TEMP 0
CONN 0 Cs1
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\new.hkl">
REM </olex2.extras>

WGHT    0.007300    7.323600
EXTI    0.000065
FVAR       0.07491   0.85881   0.07027
BI1   2    0.500000    0.500000    0.500000    10.02083    0.02184    0.02184 =
         0.02184    0.00000    0.00000    0.00000
CS1   4    0.250000    0.250000    0.750000    10.04167    0.05370    0.05370 =
         0.05370    0.00000    0.00000    0.00000
PART 1
AG1   1    0.500000    0.500000    1.000000    20.02083    0.02715
PART 0
BR1   3    0.500000    0.500000    0.750786    10.12500    0.07468    0.07468 =
         0.02013    0.00000    0.00000    0.00000
PART 2
SN1   5    0.500000    0.500000    1.000000    30.02083    0.02715
HKLF 4

REM  new_a.res in Fm-3m
REM R1 =  0.0095 for     122 Fo > 4sig(Fo)  and  0.0095 for all     122 data
REM     10 parameters refined using      1 restraints

END

WGHT      0.0073      7.3232

REM Highest difference peak  0.313,  deepest hole -0.316,  1-sigma level  0.069
Q1    1   0.4141  0.5000  0.7392  10.50000  0.05    0.31
Q2    1   0.2867  0.2866  0.7867  10.16667  0.05    0.28
Q3    1   0.5000  0.3824  0.5000  10.12500  0.05    0.27
;
_shelx_res_checksum              50071
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Concentrated aqueous hydrobromic acid'
####################################################################### 
# 
# 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_Cs2AgBiBr6_Sn_impure
_database_code_depnum_ccdc_archive 'CCDC 1918860'
loop_
_audit_author_name
_audit_author_address
'Hemamala I. Karunadasa'
;Stanford University
United States of America
;
_audit_update_record             
;
2019-05-25 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        'Tin Alloyed Dicesium Silver Bismuth Bromide'
_chemical_formula_moiety         '2(Cs), 0.5(Ag1.3 Bi1.69 Br12 Sn0.66)'
_chemical_formula_sum            'Ag0.65 Bi0.85 Br6 Cs2 Sn0.33'
_chemical_formula_weight         1031.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
Br Br -0.2901 2.4595 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   11.2749(11)
_cell_length_b                   11.2749(11)
_cell_length_c                   11.2749(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1433.3(4)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    1098
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.311
_cell_measurement_theta_min      3.130
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    33.512
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8019.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1749
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.311
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;
Laboratory
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                95
_reflns_number_total             96
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009)
Bruker SHELXTL Bruker-AXS, Madison WI
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS 2014/4 Bruker-AXS, Madison WI'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         96
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0107P)²+21.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0362
_refine_special_details          
;
Structure refinement assuming full occupancy of all atoms results in 
significant missing electron density on the Ag and Bi sites. 
Simultaneously freely refining the occupancies of the 
Ag and Bi sites results in occupancies of 84.4% and 96.1% 
for the Ag and Bi sites, respectively. Based on charge balance 
considerations, Sn(II) substitution at the Ag site generates one
Ag vacancy per subsitution. To model this, first the Ag site was split
into Sn and Ag using the EADP constraint. Because the atoms
occupy the same lattice position, the EXYZ contraint was used for Ag and Sn. 
The SUMP restraint was used to model the mixed Ag/Sn site:
Ag was assigned FVAR 2 and a coefficient of 1, while Sn was assigned FVAR
3 and a coefficient of 2 to reflect the 1:1 ratio of vacancies to Sn. A
sigma of 0.01 was used. Refinment with these constraints and restraints 
results in a Ag site occupancy of 66.5% and Sn site occupancy of 16.8%. 
The Bi site was modeled as a mixed-occupancy site with Sn 
using the EADP and EXYZ contraints,
yielding a Bi occupancy of 90.2% and a Sn occupancy of 9.8%.

1. Shared sites
{Bi1, Sn1B}
{Ag1, Sn1A}
2. Uiso/Uaniso restraints and constraints
Uanis(Ag1) = Uanis(Sn1A)
Uanis(Bi1) = Uanis(Sn1B)
3. Others
 1*[Sof(Ag1)]+2*[Sof(Sn1A)]=1 with esd of 0.01
 Sof(Sn1B)=0.02083*(1-FVAR(4))
 Sof(Bi1)=0.02083*FVAR(4)
 Fixed Sof: Cs1(0.04167)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cs1 Cs -0.2500 -0.2500 0.2500 0.0563(6) Uani 1 24 d . . . . .
Br1 Br 0.0000 -0.25028(11) 0.0000 0.0580(6) Uani 1 8 d S T P . .
Bi1 Bi 0.0000 0.0000 0.0000 0.0216(4) Uani 0.845(17) 48 d S T P . 1
Ag1 Ag 0.0000 -0.5000 0.0000 0.0255(9) Uani 0.65(2) 48 d S T P . 1
Sn1A Sn 0.0000 -0.5000 0.0000 0.0255(9) Uani 0.175(14) 48 d S T P . 2
Sn1B Sn 0.0000 0.0000 0.0000 0.0216(4) Uani 0.155(17) 48 d S T P . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0563(6) 0.0563(6) 0.0563(6) 0.000 0.000 0.000
Br1 0.0754(8) 0.0232(7) 0.0754(8) 0.000 0.000 0.000
Bi1 0.0216(4) 0.0216(4) 0.0216(4) 0.000 0.000 0.000
Ag1 0.0255(9) 0.0255(9) 0.0255(9) 0.000 0.000 0.000
Sn1A 0.0255(9) 0.0255(9) 0.0255(9) 0.000 0.000 0.000
Sn1B 0.0216(4) 0.0216(4) 0.0216(4) 0.000 0.000 0.000

_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
Br1 Bi1 2.8219(13) . ?
Br1 Ag1 2.8155(13) . ?
Br1 Sn1A 2.8155(13) . ?
Br1 Sn1B 2.8219(13) . ?
Bi1 Br1 2.8219(13) 97 ?
Bi1 Br1 2.8219(13) 101 ?
Bi1 Br1 2.8219(13) 2 ?
Bi1 Br1 2.8219(13) 5 ?
Bi1 Br1 2.8219(13) 98 ?
Ag1 Br1 2.8155(13) 125_544 ?
Ag1 Br1 2.8155(13) 29_545 ?
Ag1 Br1 2.8155(13) 97_545 ?
Ag1 Br1 2.8155(13) 74_445 ?
Ag1 Br1 2.8155(13) 170_545 ?
Sn1A Br1 2.8155(13) 125_544 ?
Sn1A Br1 2.8155(13) 74_445 ?
Sn1A Br1 2.8155(13) 29_545 ?
Sn1A Br1 2.8155(13) 97_545 ?
Sn1A Br1 2.8155(13) 170_545 ?
Sn1B Br1 2.8219(13) 101 ?
Sn1B Br1 2.8219(13) 2 ?
Sn1B Br1 2.8219(13) 97 ?
Sn1B Br1 2.8219(13) 5 ?
Sn1B Br1 2.8219(13) 98 ?

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
Ag1 Br1 Bi1 180.0 . . ?
Sn1A Br1 Sn1B 180.0 . . ?
Br1 Bi1 Br1 90.0 101 98 ?
Br1 Bi1 Br1 180.0 101 5 ?
Br1 Bi1 Br1 180.0 2 98 ?
Br1 Bi1 Br1 90.0 . 5 ?
Br1 Bi1 Br1 90.0 98 5 ?
Br1 Bi1 Br1 90.0 . 98 ?
Br1 Bi1 Br1 90.0 101 97 ?
Br1 Bi1 Br1 90.0 97 98 ?
Br1 Bi1 Br1 90.0 . 2 ?
Br1 Bi1 Br1 90.0 . 101 ?
Br1 Bi1 Br1 90.0 101 2 ?
Br1 Bi1 Br1 90.0 97 5 ?
Br1 Bi1 Br1 90.0 2 5 ?
Br1 Bi1 Br1 180.0 . 97 ?
Br1 Bi1 Br1 90.0 97 2 ?
Br1 Ag1 Br1 180.0 125_544 29_545 ?
Br1 Ag1 Br1 180.0 74_445 170_545 ?
Br1 Ag1 Br1 90.0 170_545 . ?
Br1 Ag1 Br1 90.0 97_545 170_545 ?
Br1 Ag1 Br1 90.0 29_545 . ?
Br1 Ag1 Br1 180.0 97_545 . ?
Br1 Ag1 Br1 90.0 125_544 74_445 ?
Br1 Ag1 Br1 90.0 125_544 97_545 ?
Br1 Ag1 Br1 90.0 29_545 74_445 ?
Br1 Ag1 Br1 90.0 125_544 . ?
Br1 Ag1 Br1 90.0 97_545 74_445 ?
Br1 Ag1 Br1 90.0 29_545 97_545 ?
Br1 Ag1 Br1 90.0 74_445 . ?
Br1 Ag1 Br1 90.0 29_545 170_545 ?
Br1 Ag1 Br1 90.0 125_544 170_545 ?
Br1 Sn1A Br1 180.0 125_544 29_545 ?
Br1 Sn1A Br1 180.0 74_445 170_545 ?
Br1 Sn1A Br1 90.0 74_445 . ?
Br1 Sn1A Br1 90.0 97_545 170_545 ?
Br1 Sn1A Br1 90.0 29_545 . ?
Br1 Sn1A Br1 180.0 97_545 . ?
Br1 Sn1A Br1 90.0 125_544 74_445 ?
Br1 Sn1A Br1 90.0 125_544 97_545 ?
Br1 Sn1A Br1 90.0 29_545 74_445 ?
Br1 Sn1A Br1 90.0 125_544 . ?
Br1 Sn1A Br1 90.0 97_545 74_445 ?
Br1 Sn1A Br1 90.0 29_545 97_545 ?
Br1 Sn1A Br1 90.0 125_544 170_545 ?
Br1 Sn1A Br1 90.0 29_545 170_545 ?
Br1 Sn1A Br1 90.0 170_545 . ?
Br1 Sn1B Br1 90.0 . 101 ?
Br1 Sn1B Br1 180.0 2 98 ?
Br1 Sn1B Br1 90.0 2 5 ?
Br1 Sn1B Br1 90.0 97 98 ?
Br1 Sn1B Br1 180.0 101 5 ?
Br1 Sn1B Br1 90.0 97 5 ?
Br1 Sn1B Br1 90.0 101 98 ?
Br1 Sn1B Br1 180.0 . 97 ?
Br1 Sn1B Br1 90.0 101 2 ?
Br1 Sn1B Br1 90.0 . 5 ?
Br1 Sn1B Br1 90.0 97 2 ?
Br1 Sn1B Br1 90.0 101 97 ?
Br1 Sn1B Br1 90.0 . 98 ?
Br1 Sn1B Br1 90.0 98 5 ?
Br1 Sn1B Br1 90.0 . 2 ?

_shelx_res_file                  
;
    new.res created by SHELXL-2014/7

TITL new in Fm-3m #225
REM reset to Fm-3m #225
CELL 0.71073 11.2749 11.2749 11.2749 90 90 90
ZERR 3.99936 0.0011 0.0011 0.0011 0 0 0
LATT 4
SYMM -Y,+X,+Z
SYMM -X,-Y,+Z
SYMM +Y,-X,+Z
SYMM +X,-Z,+Y
SYMM +X,-Y,-Z
SYMM +X,+Z,-Y
SYMM +Z,+Y,-X
SYMM -X,+Y,-Z
SYMM -Z,+Y,+X
SYMM +Z,+X,+Y
SYMM +Y,+Z,+X
SYMM -Y,-Z,+X
SYMM +Z,-X,-Y
SYMM -Y,+Z,-X
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,-Z,-X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +Z,-Y,+X
SYMM -Z,-Y,-X
SFAC Ag Bi Br Cs Sn
UNIT 2.6 3.38 24 8 1.32
EADP Ag1 Sn1a
EADP Bi1 Sn1b
EXYZ Bi1 Sn1b
EXYZ Ag1 Sn1a
SUMP 1 0.01 1 2 2 3

L.S. 20
PLAN  3
SIZE 0.021 0.021 0.021
TEMP 300
CONN 0 Cs1
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\new.hkl">
REM </olex2.extras>

WGHT    0.010700   21.457699
EXTI    0.000212
FVAR       0.08574   0.64963   0.17506   0.84457
CS1   4   -0.250000   -0.250000    0.250000    10.04167    0.05634    0.05634 =
         0.05634    0.00000    0.00000    0.00000
BR1   3    0.000000   -0.250282    0.000000    10.12500    0.07539    0.02322 =
         0.07539    0.00000    0.00000    0.00000
PART 1
BI1   2    0.000000    0.000000    0.000000    40.02083    0.02155    0.02155 =
         0.02155    0.00000    0.00000    0.00000
AG1   1    0.000000   -0.500000    0.000000    20.02083    0.02548    0.02548 =
         0.02548    0.00000    0.00000    0.00000
PART 0
PART 2
SN1A  5    0.000000   -0.500000    0.000000    30.02083    0.02548    0.02548 =
         0.02548    0.00000    0.00000    0.00000
SN1B  5    0.000000    0.000000    0.000000   -40.02083    0.02155    0.02155 =
         0.02155    0.00000    0.00000    0.00000
HKLF 4

REM  new in Fm-3m #225
REM R1 =  0.0178 for      95 Fo > 4sig(Fo)  and  0.0186 for all      96 data
REM     11 parameters refined using      1 restraints

END

WGHT      0.0107     21.4603

REM Highest difference peak  0.793,  deepest hole -0.578,  1-sigma level  0.106
Q1    1   0.0000 -0.1728  0.0000  10.12500  0.05    0.79
Q2    1   0.0000  0.0000  0.0858  10.12500  0.05    0.40
Q3    1   0.0657 -0.2190  0.0000  10.50000  0.05    0.39
;
_shelx_res_checksum              36373
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Concentrated aqueous hydrobromic acid'
