# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Cs2AgSbCl6
_database_code_depnum_ccdc_archive 'CCDC 1544700'
_audit_update_record             
;
2017-04-18 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag Cl6 Cs2 Sb'
_chemical_formula_weight         708.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fm-3m

loop_
_symmetry_equiv_pos_as_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                   10.664(10)
_cell_length_b                   10.664(10)
_cell_length_c                   10.664(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1212.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    787
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      27.11

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Dark-green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    3.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    11.018
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_process_details   'SAINT v7.60A'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            787
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         27.11
_reflns_number_total             98
_reflns_number_gt                88
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2013.4-1 (Bruker-Nonius, 2013)'
_computing_cell_refinement       'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_data_reduction        'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_computing_structure_refinement  'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00122(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         98
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0101
_refine_ls_R_factor_gt           0.0088
_refine_ls_wR_factor_ref         0.0258
_refine_ls_wR_factor_gt          0.0252
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.2500 0.2500 0.2500 0.0302(2) Uani 1 24 d S . .
Sb Sb 0.0000 0.0000 0.0000 0.0121(2) Uani 1 48 d S . .
Ag Ag 0.5000 0.0000 0.0000 0.0174(2) Uani 1 48 d S . .
Cl Cl 0.24627(9) 0.0000 0.0000 0.0343(3) Uani 1 8 d S . .

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
Cs 0.0302(2) 0.0302(2) 0.0302(2) 0.000 0.000 0.000
Sb 0.0121(2) 0.0121(2) 0.0121(2) 0.000 0.000 0.000
Ag 0.0174(2) 0.0174(2) 0.0174(2) 0.000 0.000 0.000
Cl 0.0166(5) 0.0431(4) 0.0431(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
Cs Cl 3.771(3) 81 ?
Cs Cl 3.771(3) . ?
Cs Cl 3.771(3) 9 ?
Cs Cl 3.771(3) 53 ?
Cs Cl 3.771(3) 5 ?
Cs Cl 3.771(3) 25 ?
Cs Cl 3.771(3) 153 ?
Cs Cl 3.771(3) 129 ?
Cs Cl 3.771(3) 173 ?
Cs Cl 3.771(3) 145 ?
Cs Cl 3.771(3) 169 ?
Cs Cl 3.771(3) 125 ?
Sb Cl 2.626(3) 105 ?
Sb Cl 2.626(3) 101 ?
Sb Cl 2.626(3) 97 ?
Sb Cl 2.626(3) . ?
Sb Cl 2.626(3) 5 ?
Sb Cl 2.626(3) 9 ?
Ag Cl 2.706(3) 153 ?
Ag Cl 2.706(3) 173 ?
Ag Cl 2.706(3) . ?
Ag Cl 2.706(3) 77_545 ?
Ag Cl 2.706(3) 97_655 ?
Ag Cl 2.706(3) 57_554 ?


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
Cl Cs Cl 120.0 81 . ?
Cl Cs Cl 178.79(3) 81 9 ?
Cl Cs Cl 59.01(2) . 9 ?
Cl Cs Cl 60.99(2) 81 53 ?
Cl Cs Cl 120.0 . 53 ?
Cl Cs Cl 120.0 9 53 ?
Cl Cs Cl 120.0 81 5 ?
Cl Cs Cl 59.01(2) . 5 ?
Cl Cs Cl 59.01(2) 9 5 ?
Cl Cs Cl 178.79(3) 53 5 ?
Cl Cs Cl 60.99(2) 81 25 ?
Cl Cs Cl 178.79(3) . 25 ?
Cl Cs Cl 120.0 9 25 ?
Cl Cs Cl 60.99(2) 53 25 ?
Cl Cs Cl 120.0 5 25 ?
Cl Cs Cl 90.0 81 153 ?
Cl Cs Cl 60.99(2) . 153 ?
Cl Cs Cl 90.0 9 153 ?
Cl Cs Cl 59.01(2) 53 153 ?
Cl Cs Cl 120.0 5 153 ?
Cl Cs Cl 120.0 25 153 ?
Cl Cs Cl 90.0 81 129 ?
Cl Cs Cl 120.0 . 129 ?
Cl Cs Cl 90.0 9 129 ?
Cl Cs Cl 120.0 53 129 ?
Cl Cs Cl 60.99(2) 5 129 ?
Cl Cs Cl 59.01(2) 25 129 ?
Cl Cs Cl 178.79(3) 153 129 ?
Cl Cs Cl 59.01(2) 81 173 ?
Cl Cs Cl 60.99(2) . 173 ?
Cl Cs Cl 120.0 9 173 ?
Cl Cs Cl 90.0 53 173 ?
Cl Cs Cl 90.0 5 173 ?
Cl Cs Cl 120.0 25 173 ?
Cl Cs Cl 60.99(2) 153 173 ?
Cl Cs Cl 120.0 129 173 ?
Cl Cs Cl 120.0 81 145 ?
Cl Cs Cl 90.0 . 145 ?
Cl Cs Cl 60.99(2) 9 145 ?
Cl Cs Cl 59.01(2) 53 145 ?
Cl Cs Cl 120.0 5 145 ?
Cl Cs Cl 90.0 25 145 ?
Cl Cs Cl 59.01(2) 153 145 ?
Cl Cs Cl 120.0 129 145 ?
Cl Cs Cl 120.0 173 145 ?
Cl Cs Cl 59.01(2) 81 169 ?
Cl Cs Cl 90.0 . 169 ?
Cl Cs Cl 120.0 9 169 ?
Cl Cs Cl 120.0 53 169 ?
Cl Cs Cl 60.99(2) 5 169 ?
Cl Cs Cl 90.0 25 169 ?
Cl Cs Cl 120.0 153 169 ?
Cl Cs Cl 60.99(2) 129 169 ?
Cl Cs Cl 59.01(2) 173 169 ?
Cl Cs Cl 178.79(3) 145 169 ?
Cl Cs Cl 120.0 81 125 ?
Cl Cs Cl 120.0 . 125 ?
Cl Cs Cl 60.99(2) 9 125 ?
Cl Cs Cl 90.0 53 125 ?
Cl Cs Cl 90.0 5 125 ?
Cl Cs Cl 59.01(2) 25 125 ?
Cl Cs Cl 120.0 153 125 ?
Cl Cs Cl 59.01(2) 129 125 ?
Cl Cs Cl 178.79(3) 173 125 ?
Cl Cs Cl 60.99(2) 145 125 ?
Cl Cs Cl 120.0 169 125 ?
Cl Sb Cl 90.0 105 101 ?
Cl Sb Cl 90.0 105 97 ?
Cl Sb Cl 90.0 101 97 ?
Cl Sb Cl 90.0 105 . ?
Cl Sb Cl 90.0 101 . ?
Cl Sb Cl 180.0 97 . ?
Cl Sb Cl 90.0 105 5 ?
Cl Sb Cl 180.0 101 5 ?
Cl Sb Cl 90.0 97 5 ?
Cl Sb Cl 90.0 . 5 ?
Cl Sb Cl 180.0 105 9 ?
Cl Sb Cl 90.0 101 9 ?
Cl Sb Cl 90.0 97 9 ?
Cl Sb Cl 90.0 . 9 ?
Cl Sb Cl 90.0 5 9 ?
Cl Ag Cl 90.0 153 173 ?
Cl Ag Cl 90.0 153 . ?
Cl Ag Cl 90.0 173 . ?
Cl Ag Cl 90.0 153 77_545 ?
Cl Ag Cl 180.0 173 77_545 ?
Cl Ag Cl 90.0 . 77_545 ?
Cl Ag Cl 90.0 153 97_655 ?
Cl Ag Cl 90.0 173 97_655 ?
Cl Ag Cl 180.0 . 97_655 ?
Cl Ag Cl 90.0 77_545 97_655 ?
Cl Ag Cl 180.0 153 57_554 ?
Cl Ag Cl 90.0 173 57_554 ?
Cl Ag Cl 90.0 . 57_554 ?
Cl Ag Cl 90.0 77_545 57_554 ?
Cl Ag Cl 90.0 97_655 57_554 ?
Sb Cl Ag 180.0 . . ?
Sb Cl Cs 90.605(14) . 25_544 ?
Ag Cl Cs 89.395(14) . 25_544 ?
Sb Cl Cs 90.605(14) . . ?
Ag Cl Cs 89.395(14) . . ?
Cs Cl Cs 178.79(3) 25_544 . ?
Sb Cl Cs 90.605(14) . 169 ?
Ag Cl Cs 89.395(14) . 169 ?
Cs Cl Cs 90.0 25_544 169 ?
Cs Cl Cs 90.0 . 169 ?
Sb Cl Cs 90.605(14) . 145 ?
Ag Cl Cs 89.395(14) . 145 ?
Cs Cl Cs 90.0 25_544 145 ?
Cs Cl Cs 90.0 . 145 ?
Cs Cl Cs 178.79(3) 169 145 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_Cs2AgInCl6
_database_code_depnum_ccdc_archive 'CCDC 1544701'
_audit_update_record             
;
2017-04-18 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag Cl6 Cs2 In'
_chemical_formula_weight         701.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fm-3m

loop_
_symmetry_equiv_pos_as_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                   10.469(11)
_cell_length_b                   10.469(11)
_cell_length_c                   10.469(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1147(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    1141
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      27.66

_exptl_crystal_description       Block
_exptl_crystal_colour            Light-yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    4.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    11.301
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SAINT v7.60A'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker DUO APEX II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            1738
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         27.66
_reflns_number_total             98
_reflns_number_gt                96
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2013.4-1 (Bruker-Nonius, 2013)'
_computing_cell_refinement       'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_data_reduction        'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_computing_structure_refinement  'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0052P)²+1.2201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         98
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0069
_refine_ls_R_factor_gt           0.0067
_refine_ls_wR_factor_ref         0.0208
_refine_ls_wR_factor_gt          0.0205
_refine_ls_goodness_of_fit_ref   1.440
_refine_ls_restrained_S_all      1.440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.2500 0.2500 0.2500 0.02170(16) Uani 1 24 d S . .
In In 0.0000 0.0000 0.0000 0.01031(17) Uani 1 48 d S . .
Ag Ag 0.5000 0.0000 0.0000 0.01656(17) Uani 1 48 d S . .
Cl Cl 0.23979(5) 0.0000 0.0000 0.0224(2) Uani 1 8 d S . .

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
Cs 0.02170(16) 0.02170(16) 0.02170(16) 0.000 0.000 0.000
In 0.01031(17) 0.01031(17) 0.01031(17) 0.000 0.000 0.000
Ag 0.01656(17) 0.01656(17) 0.01656(17) 0.000 0.000 0.000
Cl 0.0107(3) 0.0283(3) 0.0283(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
Cs Cl 3.703(4) 9 ?
Cs Cl 3.703(4) 5 ?
Cs Cl 3.703(4) . ?
Cs Cl 3.703(4) 81 ?
Cs Cl 3.703(4) 53 ?
Cs Cl 3.703(4) 25 ?
Cs Cl 3.703(4) 153 ?
Cs Cl 3.703(4) 129 ?
Cs Cl 3.703(4) 173 ?
Cs Cl 3.703(4) 125 ?
Cs Cl 3.703(4) 169 ?
Cs Cl 3.703(4) 145 ?
In Cl 2.510(3) . ?
In Cl 2.510(3) 105 ?
In Cl 2.510(3) 9 ?
In Cl 2.510(3) 101 ?
In Cl 2.510(3) 5 ?
In Cl 2.510(3) 97 ?
In Cs 4.533(5) 97 ?
In Cs 4.533(5) 121 ?
In Cs 4.533(5) 169 ?
In Cs 4.533(5) 145 ?
In Cs 4.533(5) 73_445 ?
Ag Cl 2.724(3) 153 ?
Ag Cl 2.724(3) 57_554 ?
Ag Cl 2.724(3) 173 ?
Ag Cl 2.724(3) 77_545 ?
Ag Cl 2.724(3) 97_655 ?
Ag Cl 2.724(3) . ?
Ag Cs 4.533(5) 25_544 ?
Ag Cs 4.533(5) 121_655 ?
Ag Cs 4.533(5) 169 ?
Ag Cs 4.533(5) 73_545 ?
Ag Cs 4.533(5) 49_554 ?


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
Cl Cs Cl 57.289(14) 9 5 ?
Cl Cs Cl 57.289(14) 9 . ?
Cl Cs Cl 57.289(14) 5 . ?
Cl Cs Cl 176.691(17) 9 81 ?
Cl Cs Cl 120.0 5 81 ?
Cl Cs Cl 120.0 . 81 ?
Cl Cs Cl 120.0 9 53 ?
Cl Cs Cl 176.691(17) 5 53 ?
Cl Cs Cl 120.0 . 53 ?
Cl Cs Cl 62.692(14) 81 53 ?
Cl Cs Cl 120.0 9 25 ?
Cl Cs Cl 120.0 5 25 ?
Cl Cs Cl 176.691(17) . 25 ?
Cl Cs Cl 62.692(14) 81 25 ?
Cl Cs Cl 62.692(14) 53 25 ?
Cl Cs Cl 90.048(1) 9 153 ?
Cl Cs Cl 120.0 5 153 ?
Cl Cs Cl 62.692(14) . 153 ?
Cl Cs Cl 90.048(1) 81 153 ?
Cl Cs Cl 57.289(14) 53 153 ?
Cl Cs Cl 120.0 25 153 ?
Cl Cs Cl 90.048(1) 9 129 ?
Cl Cs Cl 62.692(14) 5 129 ?
Cl Cs Cl 120.0 . 129 ?
Cl Cs Cl 90.048(1) 81 129 ?
Cl Cs Cl 120.0 53 129 ?
Cl Cs Cl 57.289(14) 25 129 ?
Cl Cs Cl 176.691(17) 153 129 ?
Cl Cs Cl 120.0 9 173 ?
Cl Cs Cl 90.048(1) 5 173 ?
Cl Cs Cl 62.692(14) . 173 ?
Cl Cs Cl 57.289(14) 81 173 ?
Cl Cs Cl 90.048(1) 53 173 ?
Cl Cs Cl 120.0 25 173 ?
Cl Cs Cl 62.692(14) 153 173 ?
Cl Cs Cl 120.0 129 173 ?
Cl Cs Cl 62.692(14) 9 125 ?
Cl Cs Cl 90.048(1) 5 125 ?
Cl Cs Cl 120.0 . 125 ?
Cl Cs Cl 120.0 81 125 ?
Cl Cs Cl 90.048(1) 53 125 ?
Cl Cs Cl 57.289(14) 25 125 ?
Cl Cs Cl 120.0 153 125 ?
Cl Cs Cl 57.289(14) 129 125 ?
Cl Cs Cl 176.691(17) 173 125 ?
Cl Cs Cl 120.0 9 169 ?
Cl Cs Cl 62.692(14) 5 169 ?
Cl Cs Cl 90.048(1) . 169 ?
Cl Cs Cl 57.289(14) 81 169 ?
Cl Cs Cl 120.0 53 169 ?
Cl Cs Cl 90.048(1) 25 169 ?
Cl Cs Cl 120.0 153 169 ?
Cl Cs Cl 62.692(14) 129 169 ?
Cl Cs Cl 57.289(14) 173 169 ?
Cl Cs Cl 120.0 125 169 ?
Cl Cs Cl 62.692(14) 9 145 ?
Cl Cs Cl 120.0 5 145 ?
Cl Cs Cl 90.048(1) . 145 ?
Cl Cs Cl 120.0 81 145 ?
Cl Cs Cl 57.289(14) 53 145 ?
Cl Cs Cl 90.048(1) 25 145 ?
Cl Cs Cl 57.289(14) 153 145 ?
Cl Cs Cl 120.0 129 145 ?
Cl Cs Cl 120.0 173 145 ?
Cl Cs Cl 62.692(14) 125 145 ?
Cl Cs Cl 176.691(17) 169 145 ?
Cl In Cl 90.0 . 105 ?
Cl In Cl 90.0 . 9 ?
Cl In Cl 180.0 105 9 ?
Cl In Cl 90.0 . 101 ?
Cl In Cl 90.0 105 101 ?
Cl In Cl 90.0 9 101 ?
Cl In Cl 90.0 . 5 ?
Cl In Cl 90.0 105 5 ?
Cl In Cl 90.0 9 5 ?
Cl In Cl 180.0 101 5 ?
Cl In Cl 180.0 . 97 ?
Cl In Cl 90.0 105 97 ?
Cl In Cl 90.0 9 97 ?
Cl In Cl 90.0 101 97 ?
Cl In Cl 90.0 5 97 ?
Cl In Cs 54.7 . . ?
Cl In Cs 125.3 105 . ?
Cl In Cs 54.7 9 . ?
Cl In Cs 125.3 101 . ?
Cl In Cs 54.7 5 . ?
Cl In Cs 125.3 97 . ?
Cl In Cs 125.3 . 97 ?
Cl In Cs 54.7 105 97 ?
Cl In Cs 125.3 9 97 ?
Cl In Cs 54.7 101 97 ?
Cl In Cs 125.3 5 97 ?
Cl In Cs 54.7 97 97 ?
Cs In Cs 180.0 . 97 ?
Cl In Cs 125.3 . 121 ?
Cl In Cs 125.3 105 121 ?
Cl In Cs 54.7 9 121 ?
Cl In Cs 125.3 101 121 ?
Cl In Cs 54.7 5 121 ?
Cl In Cs 54.7 97 121 ?
Cs In Cs 70.5 . 121 ?
Cs In Cs 109.5 97 121 ?
Cl In Cs 54.7 . 169 ?
Cl In Cs 54.7 105 169 ?
Cl In Cs 125.3 9 169 ?
Cl In Cs 125.3 101 169 ?
Cl In Cs 54.7 5 169 ?
Cl In Cs 125.3 97 169 ?
Cs In Cs 70.5 . 169 ?
Cs In Cs 109.5 97 169 ?
Cs In Cs 109.5 121 169 ?
Cl In Cs 54.7 . 145 ?
Cl In Cs 125.3 105 145 ?
Cl In Cs 54.7 9 145 ?
Cl In Cs 54.7 101 145 ?
Cl In Cs 125.3 5 145 ?
Cl In Cs 125.3 97 145 ?
Cs In Cs 70.5 . 145 ?
Cs In Cs 109.5 97 145 ?
Cs In Cs 109.5 121 145 ?
Cs In Cs 109.5 169 145 ?
Cl In Cs 125.3 . 73_445 ?
Cl In Cs 125.3 105 73_445 ?
Cl In Cs 54.7 9 73_445 ?
Cl In Cs 54.7 101 73_445 ?
Cl In Cs 125.3 5 73_445 ?
Cl In Cs 54.7 97 73_445 ?
Cs In Cs 109.5 . 73_445 ?
Cs In Cs 70.5 97 73_445 ?
Cs In Cs 70.5 121 73_445 ?
Cs In Cs 180.0 169 73_445 ?
Cs In Cs 70.5 145 73_445 ?
Cl Ag Cl 180.0 153 57_554 ?
Cl Ag Cl 90.0 153 173 ?
Cl Ag Cl 90.0 57_554 173 ?
Cl Ag Cl 90.0 153 77_545 ?
Cl Ag Cl 90.0 57_554 77_545 ?
Cl Ag Cl 180.0 173 77_545 ?
Cl Ag Cl 90.0 153 97_655 ?
Cl Ag Cl 90.0 57_554 97_655 ?
Cl Ag Cl 90.0 173 97_655 ?
Cl Ag Cl 90.0 77_545 97_655 ?
Cl Ag Cl 90.0 153 . ?
Cl Ag Cl 90.0 57_554 . ?
Cl Ag Cl 90.0 173 . ?
Cl Ag Cl 90.0 77_545 . ?
Cl Ag Cl 180.0 97_655 . ?
In Cl Ag 180.0 . . ?
In Cl Cs 91.654(9) . . ?
Ag Cl Cs 88.346(9) . . ?
In Cl Cs 91.654(9) . 25_544 ?
Ag Cl Cs 88.346(9) . 25_544 ?
Cs Cl Cs 176.691(17) . 25_544 ?
In Cl Cs 91.654(9) . 169 ?
Ag Cl Cs 88.346(9) . 169 ?
Cs Cl Cs 89.952(1) . 169 ?
Cs Cl Cs 89.952(1) 25_544 169 ?
In Cl Cs 91.654(9) . 145 ?
Ag Cl Cs 88.346(9) . 145 ?
Cs Cl Cs 89.952(1) . 145 ?
Cs Cl Cs 89.952(1) 25_544 145 ?
Cs Cl Cs 176.691(17) 169 145 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.048

