# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_x1
_database_code_depnum_ccdc_archive 'CCDC 1919712'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Okinawa Institute of Science and Technology Graduate University (OIST)
Japan
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AgBiBr6Cs2
_chemical_formula_moiety         '0.5(Ag2 Bi2 Br12 Cs4)'
_chemical_formula_sum            'Ag Bi Br6 Cs2'
_chemical_formula_weight         1062.13
_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'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   7.8943(4)
_cell_length_b                   7.8943(4)
_cell_length_c                   11.2420(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     700.60(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2012
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.703
_cell_measurement_theta_min      3.153
_shelx_estimated_absorpt_T_max   0.123
_shelx_estimated_absorpt_T_min   0.052
_exptl_absorpt_coefficient_mu    36.118
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1554 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.3161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2461
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_min         3.153
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                433
_reflns_number_total             434
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         9.979
_refine_diff_density_min         -8.699
_refine_diff_density_rms         0.782
_refine_ls_extinction_coef       0.0011(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   1.292
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.292
_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)+212.7582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Ag Ag 1.0000 1.0000 0.5000 0.0223(10) Uani 1 8 d S T P . .
Bi Bi 0.5000 0.5000 0.5000 0.0056(6) Uani 1 8 d S T P . .
Br1 Br 0.7523(6) 0.7508(6) 0.5000 0.0450(12) Uani 1 2 d S T P . .
Br2 Br 0.5000 0.5000 0.7509(4) 0.0279(11) Uani 1 4 d S T P . .
Cs Cs 1.0000 0.5000 0.7500 0.0221(7) Uani 1 4 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
Ag Br1 2.773(3) 9_776 ?
Ag Br1 2.773(3) . ?
Ag Br1 2.773(3) 11_576 ?
Ag Br1 2.773(3) 3_755 ?
Ag Br2 2.800(4) 5_554 ?
Ag Br2 2.800(4) 13_666 ?
Bi Br1 2.809(3) . ?
Bi Br1 2.809(3) 3_655 ?
Bi Br1 2.809(3) 11_566 ?
Bi Br1 2.809(3) 9_666 ?
Bi Br2 2.821(4) . ?
Bi Br2 2.821(4) 9_666 ?
Br1 Cs 3.967(4) 13_666 ?
Br1 Cs 3.955(4) . ?
Br1 Cs 3.955(4) 9_766 ?
Br1 Cs 3.967(4) 5_454 ?
Br2 Ag 2.800(4) 5_445 ?
Br2 Cs 3.9472(2) . ?
Br2 Cs 3.9472(2) 13_656 ?
Br2 Cs 3.9472(2) 13_666 ?
Br2 Cs 3.9472(2) 1_455 ?
Cs Br1 3.967(4) 3_755 ?
Cs Br1 3.967(4) 11_566 ?
Cs Br1 3.955(4) 7_645 ?
Cs Br1 3.955(4) 15_566 ?
Cs Br1 3.967(4) 13_666 ?
Cs Br1 3.967(4) 5_545 ?
Cs Br1 3.955(4) 9_766 ?
Cs Br2 3.9472(2) 13_656 ?
Cs Br2 3.9472(2) 13_666 ?
Cs Br2 3.9472(2) 1_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
Br1 Ag Br1 90.0 9_776 11_576 ?
Br1 Ag Br1 90.0 11_576 . ?
Br1 Ag Br1 180.0 9_776 . ?
Br1 Ag Br1 90.000(1) 9_776 3_755 ?
Br1 Ag Br1 180.0 11_576 3_755 ?
Br1 Ag Br1 90.0 3_755 . ?
Br1 Ag Br2 90.0 . 5_554 ?
Br1 Ag Br2 90.0 11_576 5_554 ?
Br1 Ag Br2 90.0 9_776 5_554 ?
Br1 Ag Br2 90.0 11_576 13_666 ?
Br1 Ag Br2 90.0 3_755 5_554 ?
Br1 Ag Br2 90.0 3_755 13_666 ?
Br1 Ag Br2 90.0 9_776 13_666 ?
Br1 Ag Br2 90.0 . 13_666 ?
Br2 Ag Br2 180.0 13_666 5_554 ?
Br1 Bi Br1 90.000(1) 9_666 3_655 ?
Br1 Bi Br1 90.0 . 3_655 ?
Br1 Bi Br1 180.0 . 9_666 ?
Br1 Bi Br1 180.0 11_566 3_655 ?
Br1 Bi Br1 90.000(1) 9_666 11_566 ?
Br1 Bi Br1 90.000(1) . 11_566 ?
Br1 Bi Br2 90.0 . . ?
Br1 Bi Br2 90.0 . 9_666 ?
Br1 Bi Br2 90.0 3_655 9_666 ?
Br1 Bi Br2 90.0 9_666 . ?
Br1 Bi Br2 90.0 9_666 9_666 ?
Br1 Bi Br2 90.0 11_566 . ?
Br1 Bi Br2 90.0 3_655 . ?
Br1 Bi Br2 90.0 11_566 9_666 ?
Br2 Bi Br2 180.0 . 9_666 ?
Ag Br1 Bi 179.7(2) . . ?
Ag Br1 Cs 90.13(10) . 5_454 ?
Ag Br1 Cs 90.13(10) . 13_666 ?
Ag Br1 Cs 90.38(10) . . ?
Ag Br1 Cs 90.38(10) . 9_766 ?
Bi Br1 Cs 89.87(10) . 9_766 ?
Bi Br1 Cs 89.63(10) . 5_454 ?
Bi Br1 Cs 89.63(10) . 13_666 ?
Bi Br1 Cs 89.87(10) . . ?
Cs Br1 Cs 179.46(10) . 5_454 ?
Cs Br1 Cs 89.601(6) 9_766 5_454 ?
Cs Br1 Cs 179.46(10) 9_766 13_666 ?
Cs Br1 Cs 90.57(12) 9_766 . ?
Cs Br1 Cs 89.601(6) . 13_666 ?
Cs Br1 Cs 90.23(12) 13_666 5_454 ?
Ag Br2 Bi 180.0 5_445 . ?
Ag Br2 Cs 90.15(6) 5_445 13_666 ?
Ag Br2 Cs 90.15(6) 5_445 1_455 ?
Ag Br2 Cs 90.15(6) 5_445 13_656 ?
Ag Br2 Cs 90.15(6) 5_445 . ?
Bi Br2 Cs 89.85(6) . 1_455 ?
Bi Br2 Cs 89.85(6) . 13_656 ?
Bi Br2 Cs 89.85(6) . . ?
Bi Br2 Cs 89.85(6) . 13_666 ?
Cs Br2 Cs 90.0 13_666 . ?
Cs Br2 Cs 179.71(12) . 1_455 ?
Cs Br2 Cs 90.0 . 13_656 ?
Cs Br2 Cs 90.0 13_666 1_455 ?
Cs Br2 Cs 179.71(12) 13_666 13_656 ?
Cs Br2 Cs 90.0 1_455 13_656 ?
Br1 Cs Br1 89.77(12) 11_566 3_755 ?
Br1 Cs Br1 59.35(8) 15_566 5_545 ?
Br1 Cs Br1 179.46(10) 7_645 3_755 ?
Br1 Cs Br1 89.43(12) . 9_766 ?
Br1 Cs Br1 89.77(12) 13_666 5_545 ?
Br1 Cs Br1 120.13(7) 5_545 3_755 ?
Br1 Cs Br1 120.13(7) 11_566 13_666 ?
Br1 Cs Br1 120.33(7) . 7_645 ?
Br1 Cs Br1 60.18(8) 7_645 5_545 ?
Br1 Cs Br1 89.43(12) 15_566 7_645 ?
Br1 Cs Br1 90.399(6) 15_566 3_755 ?
Br1 Cs Br1 120.33(7) 9_766 7_645 ?
Br1 Cs Br1 59.35(8) 7_645 13_666 ?
Br1 Cs Br1 60.18(8) . 11_566 ?
Br1 Cs Br1 179.46(10) . 5_545 ?
Br1 Cs Br1 179.46(10) 15_566 11_566 ?
Br1 Cs Br1 90.399(6) 9_766 5_545 ?
Br1 Cs Br1 59.35(8) 9_766 11_566 ?
Br1 Cs Br1 120.13(7) 11_566 5_545 ?
Br1 Cs Br1 90.399(6) 7_645 11_566 ?
Br1 Cs Br1 59.35(8) . 3_755 ?
Br1 Cs Br1 90.399(6) . 13_666 ?
Br1 Cs Br1 60.18(8) 9_766 3_755 ?
Br1 Cs Br1 60.18(8) 15_566 13_666 ?
Br1 Cs Br1 179.46(10) 9_766 13_666 ?
Br1 Cs Br1 120.13(7) 13_666 3_755 ?
Br1 Cs Br1 120.33(7) . 15_566 ?
Br1 Cs Br1 120.33(7) 15_566 9_766 ?
Br2 Cs Br1 120.02(7) 13_666 11_566 ?
Br2 Cs Br1 119.85(7) 13_666 5_545 ?
Br2 Cs Br1 120.02(7) 13_656 3_755 ?
Br2 Cs Br1 59.74(7) 13_656 11_566 ?
Br2 Cs Br1 59.84(7) 13_656 9_766 ?
Br2 Cs Br1 60.39(7) . 11_566 ?
Br2 Cs Br1 60.49(7) 13_656 7_645 ?
Br2 Cs Br1 119.85(7) 1_655 11_566 ?
Br2 Cs Br1 59.74(7) 1_655 5_545 ?
Br2 Cs Br1 59.84(7) 13_666 . ?
Br2 Cs Br1 60.49(7) 1_655 9_766 ?
Br2 Cs Br1 119.92(7) 13_656 . ?
Br2 Cs Br1 60.39(7) 1_655 3_755 ?
Br2 Cs Br1 60.49(7) . . ?
Br2 Cs Br1 119.92(7) 1_655 7_645 ?
Br2 Cs Br1 119.75(7) 1_655 . ?
Br2 Cs Br1 120.02(7) . 5_545 ?
Br2 Cs Br1 60.39(7) 13_666 13_666 ?
Br2 Cs Br1 119.92(7) 13_666 9_766 ?
Br2 Cs Br1 119.85(7) 13_656 13_666 ?
Br2 Cs Br1 119.75(7) . 9_766 ?
Br2 Cs Br1 59.74(7) . 13_666 ?
Br2 Cs Br1 59.74(7) 13_666 3_755 ?
Br2 Cs Br1 120.02(7) 1_655 13_666 ?
Br2 Cs Br1 119.85(7) . 3_755 ?
Br2 Cs Br1 60.49(7) 13_666 15_566 ?
Br2 Cs Br1 119.75(7) 13_666 7_645 ?
Br2 Cs Br1 119.75(7) 13_656 15_566 ?
Br2 Cs Br1 59.84(7) . 7_645 ?
Br2 Cs Br1 119.92(7) . 15_566 ?
Br2 Cs Br1 59.84(7) 1_655 15_566 ?
Br2 Cs Br1 60.39(7) 13_656 5_545 ?
Br2 Cs Br2 179.71(12) . 1_655 ?
Br2 Cs Br2 90.000(1) 13_656 1_655 ?
Br2 Cs Br2 90.000(1) 13_666 1_655 ?
Br2 Cs Br2 90.000(1) 13_666 . ?
Br2 Cs Br2 179.71(12) 13_666 13_656 ?
Br2 Cs Br2 90.000(1) 13_656 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_x1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1919713'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Okinawa Institute of Science and Technology Graduate University (OIST)
Japan
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Ag2Bi2Br12Cs4
_chemical_formula_moiety         'Ag2 Bi2 Br12 Cs4'
_chemical_formula_sum            'Ag2 Bi2 Br12 Cs4'
_chemical_formula_weight         2124.26
_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'

_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                   11.1982(10)
_cell_length_b                   11.1982(10)
_cell_length_c                   11.1982(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1404.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.123
_shelx_estimated_absorpt_T_min   0.052
_exptl_absorpt_coefficient_mu    36.039
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.1297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1828 before and 0.1263 after correction.
The Ratio of minimum to maximum transmission is 0.1740.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0290
_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       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2308
_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         27.449
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                113
_reflns_number_total             113
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         7.775
_refine_diff_density_min         -5.733
_refine_diff_density_rms         0.634
_refine_ls_extinction_coef       0.00022(8)
_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   1.505
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.505
_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)+498.1188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Bi Bi 0.5000 1.0000 1.0000 -0.0005(8) Uani 1 48 d S T P . .
Br Br 0.5000 1.0000 0.7484(3) 0.0319(13) Uani 1 8 d S T P . .
Ag Ag 0.5000 1.0000 0.5000 0.0161(16) Uani 1 48 d S T P . .
Cs Cs 0.2500 0.7500 0.7500 0.0155(10) Uani 1 24 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
Bi Br 2.817(4) . ?
Bi Br 2.817(4) 56_456 ?
Bi Br 2.817(4) 5_575 ?
Bi Br 2.817(4) 152_675 ?
Bi Br 2.817(4) 97_677 ?
Bi Br 2.817(4) 101_657 ?
Br Ag 2.782(4) . ?
Br Cs 3.9592(4) 145_576 ?
Br Cs 3.9592(4) 121_666 ?
Br Cs 3.9592(4) . ?
Br Cs 3.9592(4) 73 ?
Ag Br 2.782(4) 104_675 ?
Ag Br 2.782(4) 29_564 ?
Ag Br 2.782(4) 125_656 ?
Ag Br 2.782(4) 8_556 ?
Ag Br 2.782(4) 97_676 ?
Cs Br 3.9592(3) 80_446 ?
Cs Br 3.9592(4) 104_675 ?
Cs Br 3.9592(4) 77_465 ?
Cs Br 3.9592(4) 73_445 ?
Cs Br 3.9592(4) 121_666 ?
Cs Br 3.9592(4) 56_456 ?
Cs Br 3.9592(4) 29_564 ?
Cs Br 3.9592(4) 149_556 ?
Cs Br 3.9592(4) 145_576 ?
Cs Br 3.9592(4) 101_657 ?
Cs Br 3.9592(4) 128_665 ?

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
Br Bi Br 90.0 . 152_675 ?
Br Bi Br 90.0 97_677 101_657 ?
Br Bi Br 90.0 5_575 56_456 ?
Br Bi Br 180.0 . 97_677 ?
Br Bi Br 90.000(1) . 56_456 ?
Br Bi Br 90.000(1) 152_675 97_677 ?
Br Bi Br 90.0 152_675 101_657 ?
Br Bi Br 90.0 . 5_575 ?
Br Bi Br 180.0 5_575 101_657 ?
Br Bi Br 90.000(1) 152_675 5_575 ?
Br Bi Br 90.0 97_677 56_456 ?
Br Bi Br 90.000(1) 97_677 5_575 ?
Br Bi Br 90.000(1) 101_657 56_456 ?
Br Bi Br 90.000(1) . 101_657 ?
Br Bi Br 180.0 152_675 56_456 ?
Bi Br Cs 89.75(6) . 73 ?
Bi Br Cs 89.75(6) . 145_576 ?
Bi Br Cs 89.75(6) . . ?
Bi Br Cs 89.75(6) . 121_666 ?
Ag Br Bi 180.0 . . ?
Ag Br Cs 90.25(6) . 121_666 ?
Ag Br Cs 90.25(6) . 73 ?
Ag Br Cs 90.25(6) . . ?
Ag Br Cs 90.25(6) . 145_576 ?
Cs Br Cs 89.999(1) . 145_576 ?
Cs Br Cs 179.49(11) 145_576 121_666 ?
Cs Br Cs 89.999(1) . 121_666 ?
Cs Br Cs 179.49(11) 73 . ?
Cs Br Cs 89.999(1) 73 121_666 ?
Cs Br Cs 89.999(1) 73 145_576 ?
Br Ag Br 180.0 104_675 8_556 ?
Br Ag Br 90.0 97_676 125_656 ?
Br Ag Br 90.0 29_564 . ?
Br Ag Br 90.0 104_675 97_676 ?
Br Ag Br 90.0 104_675 . ?
Br Ag Br 90.0 8_556 97_676 ?
Br Ag Br 90.000(1) 8_556 125_656 ?
Br Ag Br 180.0 97_676 . ?
Br Ag Br 180.0 29_564 125_656 ?
Br Ag Br 90.0 8_556 29_564 ?
Br Ag Br 90.0 8_556 . ?
Br Ag Br 90.0 97_676 29_564 ?
Br Ag Br 90.000(1) 104_675 125_656 ?
Br Ag Br 90.000(1) 104_675 29_564 ?
Br Ag Br 90.0 125_656 . ?
Br Cs Br 90.001(1) . 145_576 ?
Br Cs Br 90.001(1) 149_556 29_564 ?
Br Cs Br 59.58(9) 56_456 77_465 ?
Br Cs Br 90.001(1) 73_445 145_576 ?
Br Cs Br 60.42(9) 149_556 104_675 ?
Br Cs Br 60.42(9) 149_556 145_576 ?
Br Cs Br 59.58(9) . 29_564 ?
Br Cs Br 119.999(1) 128_665 145_576 ?
Br Cs Br 59.58(9) . 104_675 ?
Br Cs Br 120.0 29_564 145_576 ?
Br Cs Br 59.58(9) 29_564 104_675 ?
Br Cs Br 90.001(1) . 121_666 ?
Br Cs Br 90.001(1) 101_657 77_465 ?
Br Cs Br 90.001(1) 73_445 121_666 ?
Br Cs Br 120.0 73_445 29_564 ?
Br Cs Br 120.0 149_556 121_666 ?
Br Cs Br 120.0 128_665 29_564 ?
Br Cs Br 59.58(9) 128_665 121_666 ?
Br Cs Br 120.0 73_445 104_675 ?
Br Cs Br 60.42(9) 29_564 121_666 ?
Br Cs Br 179.49(11) 128_665 104_675 ?
Br Cs Br 179.49(11) 145_576 121_666 ?
Br Cs Br 60.42(9) 73_445 77_465 ?
Br Cs Br 120.0 80_446 101_657 ?
Br Cs Br 90.001(1) 149_556 77_465 ?
Br Cs Br 120.0 73_445 101_657 ?
Br Cs Br 60.42(9) 128_665 77_465 ?
Br Cs Br 60.42(9) 56_456 101_657 ?
Br Cs Br 60.42(9) 80_446 29_564 ?
Br Cs Br 179.49(11) 149_556 101_657 ?
Br Cs Br 120.0 56_456 29_564 ?
Br Cs Br 119.999(1) . 128_665 ?
Br Cs Br 90.001(1) 101_657 29_564 ?
Br Cs Br 90.001(1) 80_446 128_665 ?
Br Cs Br 179.49(11) 77_465 29_564 ?
Br Cs Br 60.42(9) 73_445 128_665 ?
Br Cs Br 90.001(1) 80_446 104_675 ?
Br Cs Br 90.001(1) 56_456 128_665 ?
Br Cs Br 90.001(1) 56_456 104_675 ?
Br Cs Br 120.0 149_556 128_665 ?
Br Cs Br 119.999(1) 101_657 104_675 ?
Br Cs Br 59.58(9) 101_657 128_665 ?
Br Cs Br 120.0 77_465 104_675 ?
Br Cs Br 119.999(1) . 77_465 ?
Br Cs Br 120.0 80_446 77_465 ?
Br Cs Br 120.0 80_446 145_576 ?
Br Cs Br 120.000(1) . 80_446 ?
Br Cs Br 59.58(9) 56_456 145_576 ?
Br Cs Br 179.49(11) . 73_445 ?
Br Cs Br 119.999(1) 101_657 145_576 ?
Br Cs Br 59.58(9) 80_446 73_445 ?
Br Cs Br 59.58(9) 77_465 145_576 ?
Br Cs Br 60.42(9) . 56_456 ?
Br Cs Br 60.42(9) 104_675 145_576 ?
Br Cs Br 179.49(11) 80_446 56_456 ?
Br Cs Br 60.42(9) 80_446 121_666 ?
Br Cs Br 119.999(1) 73_445 56_456 ?
Br Cs Br 119.999(1) 56_456 121_666 ?
Br Cs Br 120.0 . 149_556 ?
Br Cs Br 59.58(9) 101_657 121_666 ?
Br Cs Br 59.58(9) 80_446 149_556 ?
Br Cs Br 120.0 77_465 121_666 ?
Br Cs Br 59.58(9) 73_445 149_556 ?
Br Cs Br 119.999(1) 104_675 121_666 ?
Br Cs Br 120.0 56_456 149_556 ?
Br Cs Br 60.42(9) . 101_657 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_x1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1919714'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Okinawa Institute of Science and Technology Graduate University (OIST)
Japan
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Ag2Bi2Br12Cs4
_chemical_formula_moiety         'Ag2 Bi2 Br12 Cs4'
_chemical_formula_sum            'Ag2 Bi2 Br12 Cs4'
_chemical_formula_weight         2124.26
_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'

_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                   11.2528(11)
_cell_length_b                   11.2528(11)
_cell_length_c                   11.2528(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1424.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.125
_shelx_estimated_absorpt_T_min   0.076
_exptl_absorpt_coefficient_mu    35.517
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1868 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.2888.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0218
_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       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3476
_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         27.375
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                115
_reflns_number_total             115
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00024(4)
_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   1.160
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0118
_refine_ls_R_factor_gt           0.0118
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+4.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0288
_refine_ls_wR_factor_ref         0.0288
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Ag1 Ag 0.5000 0.0000 0.0000 0.0273(2) Uani 1 48 d S T P . .
Bi2 Bi 0.0000 0.0000 0.0000 0.01803(18) Uani 1 48 d S T P . .
Br4 Br 0.25092(5) 0.0000 0.0000 0.0530(3) Uani 1 8 d S T P . .
Cs1 Cs 0.2500 0.2500 0.2500 0.0498(3) Uani 1 24 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
Ag1 Br4 2.8028(6) 152_554 ?
Ag1 Br4 2.8028(6) 170 ?
Ag1 Br4 2.8028(6) 74_545 ?
Ag1 Br4 2.8028(6) 56 ?
Ag1 Br4 2.8028(6) 97_655 ?
Ag1 Br4 2.8028(6) . ?
Bi2 Br4 2.8236(6) . ?
Bi2 Br4 2.8236(6) 8 ?
Bi2 Br4 2.8236(6) 98 ?
Bi2 Br4 2.8236(6) 97 ?
Bi2 Br4 2.8236(6) 2 ?
Bi2 Br4 2.8236(6) 104 ?
Br4 Cs1 3.9785(4) 25_544 ?
Br4 Cs1 3.9785(4) 145 ?
Br4 Cs1 3.9785(4) 169 ?
Br4 Cs1 3.9785(4) . ?
Cs1 Br4 3.9785(4) 176 ?
Cs1 Br4 3.9785(4) 145 ?
Cs1 Br4 3.9785(4) 122 ?
Cs1 Br4 3.9785(4) 104 ?
Cs1 Br4 3.9785(4) 56 ?
Cs1 Br4 3.9785(4) 25 ?
Cs1 Br4 3.9785(4) 170 ?
Cs1 Br4 3.9785(4) 50 ?
Cs1 Br4 3.9785(4) 32 ?
Cs1 Br4 3.9785(4) 2 ?
Cs1 Br4 3.9785(4) 169 ?

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
Br4 Ag1 Br4 180.0 152_554 56 ?
Br4 Ag1 Br4 90.0 97_655 170 ?
Br4 Ag1 Br4 180.0 97_655 . ?
Br4 Ag1 Br4 90.0 152_554 97_655 ?
Br4 Ag1 Br4 90.0 152_554 . ?
Br4 Ag1 Br4 90.0 56 97_655 ?
Br4 Ag1 Br4 90.0 56 170 ?
Br4 Ag1 Br4 90.0 152_554 74_545 ?
Br4 Ag1 Br4 180.0 74_545 170 ?
Br4 Ag1 Br4 90.0 56 74_545 ?
Br4 Ag1 Br4 90.0 56 . ?
Br4 Ag1 Br4 90.0 97_655 74_545 ?
Br4 Ag1 Br4 90.0 74_545 . ?
Br4 Ag1 Br4 90.0 152_554 170 ?
Br4 Ag1 Br4 90.0 170 . ?
Br4 Bi2 Br4 90.0 . 104 ?
Br4 Bi2 Br4 180.0 2 98 ?
Br4 Bi2 Br4 90.0 2 8 ?
Br4 Bi2 Br4 180.0 . 97 ?
Br4 Bi2 Br4 180.0 104 8 ?
Br4 Bi2 Br4 90.0 104 97 ?
Br4 Bi2 Br4 90.0 97 98 ?
Br4 Bi2 Br4 90.0 . 2 ?
Br4 Bi2 Br4 90.0 . 8 ?
Br4 Bi2 Br4 90.0 104 2 ?
Br4 Bi2 Br4 90.0 97 8 ?
Br4 Bi2 Br4 90.0 97 2 ?
Br4 Bi2 Br4 90.0 98 8 ?
Br4 Bi2 Br4 90.0 104 98 ?
Br4 Bi2 Br4 90.0 . 98 ?
Ag1 Br4 Bi2 180.0 . . ?
Ag1 Br4 Cs1 90.149(8) . . ?
Ag1 Br4 Cs1 90.149(8) . 145 ?
Ag1 Br4 Cs1 90.149(8) . 25_544 ?
Ag1 Br4 Cs1 90.149(8) . 169 ?
Bi2 Br4 Cs1 89.851(8) . 169 ?
Bi2 Br4 Cs1 89.851(8) . 145 ?
Bi2 Br4 Cs1 89.851(8) . 25_544 ?
Bi2 Br4 Cs1 89.851(8) . . ?
Cs1 Br4 Cs1 90.0 25_544 145 ?
Cs1 Br4 Cs1 179.702(15) 25_544 . ?
Cs1 Br4 Cs1 90.0 25_544 169 ?
Cs1 Br4 Cs1 90.0 . 145 ?
Cs1 Br4 Cs1 90.0 . 169 ?
Cs1 Br4 Cs1 179.702(15) 169 145 ?
Br4 Cs1 Br4 90.0 176 32 ?
Br4 Cs1 Br4 90.0 50 170 ?
Br4 Cs1 Br4 60.244(12) 25 122 ?
Br4 Cs1 Br4 90.0 104 32 ?
Br4 Cs1 Br4 60.244(12) 50 145 ?
Br4 Cs1 Br4 120.0 50 32 ?
Br4 Cs1 Br4 60.244(12) 176 170 ?
Br4 Cs1 Br4 59.755(12) 169 32 ?
Br4 Cs1 Br4 120.0 176 145 ?
Br4 Cs1 Br4 120.0 170 32 ?
Br4 Cs1 Br4 120.0 170 145 ?
Br4 Cs1 Br4 90.0 176 56 ?
Br4 Cs1 Br4 90.0 2 122 ?
Br4 Cs1 Br4 90.0 104 56 ?
Br4 Cs1 Br4 120.0 104 170 ?
Br4 Cs1 Br4 60.244(12) 50 56 ?
Br4 Cs1 Br4 60.244(12) 169 170 ?
Br4 Cs1 Br4 120.0 169 56 ?
Br4 Cs1 Br4 59.755(12) 104 145 ?
Br4 Cs1 Br4 59.755(12) 170 56 ?
Br4 Cs1 Br4 179.700(15) 169 145 ?
Br4 Cs1 Br4 179.700(15) 32 56 ?
Br4 Cs1 Br4 59.755(12) 104 122 ?
Br4 Cs1 Br4 60.244(12) . 2 ?
Br4 Cs1 Br4 90.0 50 122 ?
Br4 Cs1 Br4 60.244(12) 104 2 ?
Br4 Cs1 Br4 120.0 169 122 ?
Br4 Cs1 Br4 120.0 25 2 ?
Br4 Cs1 Br4 59.756(12) . 170 ?
Br4 Cs1 Br4 179.700(15) 50 2 ?
Br4 Cs1 Br4 120.0 25 170 ?
Br4 Cs1 Br4 60.244(12) 176 169 ?
Br4 Cs1 Br4 90.0 2 170 ?
Br4 Cs1 Br4 90.0 . 169 ?
Br4 Cs1 Br4 179.700(15) 122 170 ?
Br4 Cs1 Br4 120.0 104 169 ?
Br4 Cs1 Br4 90.0 . 145 ?
Br4 Cs1 Br4 90.0 25 169 ?
Br4 Cs1 Br4 90.0 25 145 ?
Br4 Cs1 Br4 120.0 50 169 ?
Br4 Cs1 Br4 120.0 2 145 ?
Br4 Cs1 Br4 59.755(12) 2 169 ?
Br4 Cs1 Br4 59.755(12) 122 145 ?
Br4 Cs1 Br4 120.0 176 122 ?
Br4 Cs1 Br4 120.0 . 122 ?
Br4 Cs1 Br4 120.0 . 32 ?
Br4 Cs1 Br4 120.0 176 . ?
Br4 Cs1 Br4 60.244(12) 25 32 ?
Br4 Cs1 Br4 179.700(15) 176 104 ?
Br4 Cs1 Br4 59.755(12) 2 32 ?
Br4 Cs1 Br4 60.244(12) . 104 ?
Br4 Cs1 Br4 60.244(12) 122 32 ?
Br4 Cs1 Br4 59.755(12) 176 25 ?
Br4 Cs1 Br4 120.0 145 32 ?
Br4 Cs1 Br4 179.701(15) . 25 ?
Br4 Cs1 Br4 59.756(12) . 56 ?
Br4 Cs1 Br4 120.0 104 25 ?
Br4 Cs1 Br4 120.0 25 56 ?
Br4 Cs1 Br4 59.755(12) 176 50 ?
Br4 Cs1 Br4 120.0 2 56 ?
Br4 Cs1 Br4 120.0 . 50 ?
Br4 Cs1 Br4 120.0 122 56 ?
Br4 Cs1 Br4 120.0 104 50 ?
Br4 Cs1 Br4 60.244(12) 145 56 ?
Br4 Cs1 Br4 59.755(12) 25 50 ?
Br4 Cs1 Br4 120.0 176 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
