data_duke_CCSC
_audit_creation_date              2018-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        duke@fjnu.edu.cn
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         'Ke-Zhao Du'
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          '(Cd Cl12 Sb2), 4(Cs)'
_chemical_formula_sum             'Cd Cl12 Cs4 Sb2'
_chemical_formula_weight          1312.95
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Cd' 'Cd' -0.8080 1.2020
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cs' 'Cs' -0.3680 2.1190
 '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'

_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            227
_space_group_name_H-M_alt         'F d -3 m'
_space_group_name_Hall            '-F 4vw 2vw 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x+1/4, z+1/4'
 '-x+3/4, -y+1/4, z+1/2'
 'y+3/4, -x, z+3/4'
 'x, -y+1/4, -z+1/4'
 'y+3/4, x+1/4, -z+1/2'
 '-x+3/4, y, -z+3/4'
 '-y, -x, -z'
 'z, x, y'
 '-x, z+1/4, y+1/4'
 '-z+3/4, -x+1/4, y+1/2'
 'x+3/4, -z, y+3/4'
 'z, -x+1/4, -y+1/4'
 'x+3/4, z+1/4, -y+1/2'
 '-z+3/4, x, -y+3/4'
 '-x, -z, -y'
 'y, z, x'
 '-z, -y, -x'
 '-z+1/2, y+3/4, x+1/4'
 'z+3/4, y+3/4, -x'
 'z+1/4, -y, x+1/4'
 'y, -z+1/4, -x+1/4'
 '-y+1/4, -z+3/4, x+1/2'
 '-y+1/4, z, -x+1/4'
 'x, y+1/2, z+1/2'
 '-y, x+3/4, z+3/4'
 '-x+3/4, -y+3/4, z+1'
 'y+3/4, -x+1/2, z+5/4'
 'x, -y+3/4, -z+3/4'
 'y+3/4, x+3/4, -z+1'
 '-x+3/4, y+1/2, -z+5/4'
 '-y, -x+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 '-x, z+3/4, y+3/4'
 '-z+3/4, -x+3/4, y+1'
 'x+3/4, -z+1/2, y+5/4'
 'z, -x+3/4, -y+3/4'
 'x+3/4, z+3/4, -y+1'
 '-z+3/4, x+1/2, -y+5/4'
 '-x, -z+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 '-z+1/2, y+5/4, x+3/4'
 'z+3/4, y+5/4, -x+1/2'
 'z+1/4, -y+1/2, x+3/4'
 'y, -z+3/4, -x+3/4'
 '-y+1/4, -z+5/4, x+1'
 '-y+1/4, z+1/2, -x+3/4'
 'x+1/2, y, z+1/2'
 '-y+1/2, x+1/4, z+3/4'
 '-x+5/4, -y+1/4, z+1'
 'y+5/4, -x, z+5/4'
 'x+1/2, -y+1/4, -z+3/4'
 'y+5/4, x+1/4, -z+1'
 '-x+5/4, y, -z+5/4'
 '-y+1/2, -x, -z+1/2'
 'z+1/2, x, y+1/2'
 '-x+1/2, z+1/4, y+3/4'
 '-z+5/4, -x+1/4, y+1'
 'x+5/4, -z, y+5/4'
 'z+1/2, -x+1/4, -y+3/4'
 'x+5/4, z+1/4, -y+1'
 '-z+5/4, x, -y+5/4'
 '-x+1/2, -z, -y+1/2'
 'y+1/2, z, x+1/2'
 '-z+1/2, -y, -x+1/2'
 '-z+1, y+3/4, x+3/4'
 'z+5/4, y+3/4, -x+1/2'
 'z+3/4, -y, x+3/4'
 'y+1/2, -z+1/4, -x+3/4'
 '-y+3/4, -z+3/4, x+1'
 '-y+3/4, z, -x+3/4'
 'x+1/2, y+1/2, z'
 '-y+1/2, x+3/4, z+1/4'
 '-x+5/4, -y+3/4, z+1/2'
 'y+5/4, -x+1/2, z+3/4'
 'x+1/2, -y+3/4, -z+1/4'
 'y+5/4, x+3/4, -z+1/2'
 '-x+5/4, y+1/2, -z+3/4'
 '-y+1/2, -x+1/2, -z'
 'z+1/2, x+1/2, y'
 '-x+1/2, z+3/4, y+1/4'
 '-z+5/4, -x+3/4, y+1/2'
 'x+5/4, -z+1/2, y+3/4'
 'z+1/2, -x+3/4, -y+1/4'
 'x+5/4, z+3/4, -y+1/2'
 '-z+5/4, x+1/2, -y+3/4'
 '-x+1/2, -z+1/2, -y'
 'y+1/2, z+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-z+1, y+5/4, x+1/4'
 'z+5/4, y+5/4, -x'
 'z+3/4, -y+1/2, x+1/4'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+3/4, -z+5/4, x+1/2'
 '-y+3/4, z+1/2, -x+1/4'
 '-x, -y, -z'
 'y, -x-1/4, -z-1/4'
 'x-3/4, y-1/4, -z-1/2'
 '-y-3/4, x, -z-3/4'
 '-x, y-1/4, z-1/4'
 '-y-3/4, -x-1/4, z-1/2'
 'x-3/4, -y, z-3/4'
 'y, x, z'
 '-z, -x, -y'
 'x, -z-1/4, -y-1/4'
 'z-3/4, x-1/4, -y-1/2'
 '-x-3/4, z, -y-3/4'
 '-z, x-1/4, y-1/4'
 '-x-3/4, -z-1/4, y-1/2'
 'z-3/4, -x, y-3/4'
 'x, z, y'
 '-y, -z, -x'
 'z, y, x'
 'z-1/2, -y-3/4, -x-1/4'
 '-z-3/4, -y-3/4, x'
 '-z-1/4, y, -x-1/4'
 '-y, z-1/4, x-1/4'
 'y-1/4, z-3/4, -x-1/2'
 'y-1/4, -z, x-1/4'
 '-x, -y+1/2, -z+1/2'
 'y, -x+1/4, -z+1/4'
 'x-3/4, y+1/4, -z'
 '-y-3/4, x+1/2, -z-1/4'
 '-x, y+1/4, z+1/4'
 '-y-3/4, -x+1/4, z'
 'x-3/4, -y+1/2, z-1/4'
 'y, x+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 'x, -z+1/4, -y+1/4'
 'z-3/4, x+1/4, -y'
 '-x-3/4, z+1/2, -y-1/4'
 '-z, x+1/4, y+1/4'
 '-x-3/4, -z+1/4, y'
 'z-3/4, -x+1/2, y-1/4'
 'x, z+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 'z-1/2, -y-1/4, -x+1/4'
 '-z-3/4, -y-1/4, x+1/2'
 '-z-1/4, y+1/2, -x+1/4'
 '-y, z+1/4, x+1/4'
 'y-1/4, z-1/4, -x'
 'y-1/4, -z+1/2, x+1/4'
 '-x+1/2, -y, -z+1/2'
 'y+1/2, -x-1/4, -z+1/4'
 'x-1/4, y-1/4, -z'
 '-y-1/4, x, -z-1/4'
 '-x+1/2, y-1/4, z+1/4'
 '-y-1/4, -x-1/4, z'
 'x-1/4, -y, z-1/4'
 'y+1/2, x, z+1/2'
 '-z+1/2, -x, -y+1/2'
 'x+1/2, -z-1/4, -y+1/4'
 'z-1/4, x-1/4, -y'
 '-x-1/4, z, -y-1/4'
 '-z+1/2, x-1/4, y+1/4'
 '-x-1/4, -z-1/4, y'
 'z-1/4, -x, y-1/4'
 'x+1/2, z, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'z+1/2, y, x+1/2'
 'z, -y-3/4, -x+1/4'
 '-z-1/4, -y-3/4, x+1/2'
 '-z+1/4, y, -x+1/4'
 '-y+1/2, z-1/4, x+1/4'
 'y+1/4, z-3/4, -x'
 'y+1/4, -z, x+1/4'
 '-x+1/2, -y+1/2, -z'
 'y+1/2, -x+1/4, -z-1/4'
 'x-1/4, y+1/4, -z-1/2'
 '-y-1/4, x+1/2, -z-3/4'
 '-x+1/2, y+1/4, z-1/4'
 '-y-1/4, -x+1/4, z-1/2'
 'x-1/4, -y+1/2, z-3/4'
 'y+1/2, x+1/2, z'
 '-z+1/2, -x+1/2, -y'
 'x+1/2, -z+1/4, -y-1/4'
 'z-1/4, x+1/4, -y-1/2'
 '-x-1/4, z+1/2, -y-3/4'
 '-z+1/2, x+1/4, y-1/4'
 '-x-1/4, -z+1/4, y-1/2'
 'z-1/4, -x+1/2, y-3/4'
 'x+1/2, z+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'z+1/2, y+1/2, x'
 'z, -y-1/4, -x-1/4'
 '-z-1/4, -y-1/4, x'
 '-z+1/4, y+1/2, -x-1/4'
 '-y+1/2, z+1/4, x-1/4'
 'y+1/4, z-1/4, -x-1/2'
 'y+1/4, -z+1/2, x-1/4'

_cell_length_a                    21.4335(14)
_cell_length_b                    21.4335(14)
_cell_length_c                    21.4335(14)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      9846.4(19)
_cell_formula_units_Z             16
_cell_measurement_reflns_used     9917
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       27.26
_cell_measurement_theta_min       3.15
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     10.152
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.7613
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1308 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.7613.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colorless
_exptl_crystal_density_diffrn     3.543
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              9184
_exptl_crystal_size_max           0.237
_exptl_crystal_size_mid           0.234
_exptl_crystal_size_min           0.154
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0558
_diffrn_reflns_av_unetI/netI      0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_number             52681
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full         25.026
_diffrn_reflns_theta_max          25.026
_diffrn_reflns_theta_min          2.688
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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                 268
_reflns_number_total              454
_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 v8.34A (Bruker, 2013)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_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     ?
_refine_diff_density_max          2.764
_refine_diff_density_min          -2.065
_refine_diff_density_rms          0.229
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.005
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      24
_refine_ls_number_reflns          454
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0685
_refine_ls_R_factor_gt            0.0529
_refine_ls_restrained_S_all       1.005
_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)+(0.0134P)²+1939.9388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0927
_refine_ls_wR_factor_ref          0.0993
_refine_special_details           ?
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cs1(0.04167) Cs2(0.25) Cs3(0.04167)
;
_atom_sites_solution_hydrogens    .
_atom_sites_solution_primary      ?
_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
 Sb1 Sb 0.00370(4) 0.00370(4) 0.24630(4) 0.0222(4) Uani 1 6 d S T P . .
 Cd1 Cd 0.0000 0.0000 0.5000 0.0236(6) Uani 1 12 d S T P . .
 Cl1 Cl 0.0019(2) 0.0019(2) 0.37770(17) 0.0472(10) Uani 1 2 d S T P . .
 Cl2 Cl 0.0020(2) 0.12014(17) 0.2480(2) 0.0444(10) Uani 1 2 d S T P . .
 Cs1 Cs 0.1250 0.1250 0.1250 0.0389(13) Uani 1 24 d . . . . .
 Cs2 Cs 0.1250 0.1250 0.37855(7) 0.0414(6) Uani 1 4 d . . . . .
 Cs3 Cs -0.1250 -0.1250 0.3750 0.0478(15) Uani 1 24 d . . . . .


_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
 Sb1 Cl1 2.817(4) . ?
 Sb1 Cl1 2.817(4) 130 ?
 Sb1 Cl1 2.817(4) 63_454 ?
 Sb1 Cl2 2.496(4) 130 ?
 Sb1 Cl2 2.496(4) . ?
 Sb1 Cl2 2.496(4) 104 ?
 Cd1 Cl1 2.622(4) 57_455 ?
 Cd1 Cl1 2.622(4) 40 ?
 Cd1 Cl1 2.622(4) . ?
 Cd1 Cl1 2.622(4) 153 ?
 Cd1 Cl1 2.622(4) 97_556 ?
 Cd1 Cl1 2.622(4) 136_545 ?

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
 Cl1 Sb1 Cl1 88.40(19) . 130 ?
 Cl1 Sb1 Cl1 88.40(19) . 63_454 ?
 Cl1 Sb1 Cl1 88.40(19) 130 63_454 ?
 Cl2 Sb1 Cl1 177.69(15) 130 . ?
 Cl2 Sb1 Cl1 89.94(16) 104 130 ?
 Cl2 Sb1 Cl1 177.69(15) 104 63_454 ?
 Cl2 Sb1 Cl1 89.94(16) 104 . ?
 Cl2 Sb1 Cl1 89.94(16) 130 63_454 ?
 Cl2 Sb1 Cl1 89.94(16) . . ?
 Cl2 Sb1 Cl1 89.94(16) . 63_454 ?
 Cl2 Sb1 Cl1 89.94(16) 130 130 ?
 Cl2 Sb1 Cl1 177.69(15) . 130 ?
 Cl2 Sb1 Cl2 91.7(2) 130 . ?
 Cl2 Sb1 Cl2 91.7(2) 130 104 ?
 Cl2 Sb1 Cl2 91.7(2) 104 . ?
 Cl1 Cd1 Cl1 91.7(2) 57_455 . ?
 Cl1 Cd1 Cl1 180.0 57_455 153 ?
 Cl1 Cd1 Cl1 88.3(2) 153 . ?
 Cl1 Cd1 Cl1 180.0 136_545 40 ?
 Cl1 Cd1 Cl1 91.7(2) 136_545 . ?
 Cl1 Cd1 Cl1 88.3(2) 97_556 57_455 ?
 Cl1 Cd1 Cl1 91.7(2) 40 153 ?
 Cl1 Cd1 Cl1 91.7(2) 136_545 57_455 ?
 Cl1 Cd1 Cl1 180.0 97_556 . ?
 Cl1 Cd1 Cl1 88.3(2) 40 57_455 ?
 Cl1 Cd1 Cl1 88.3(2) 40 . ?
 Cl1 Cd1 Cl1 91.7(2) 97_556 153 ?
 Cl1 Cd1 Cl1 88.3(2) 136_545 153 ?
 Cl1 Cd1 Cl1 91.7(2) 97_556 40 ?
 Cl1 Cd1 Cl1 88.3(2) 97_556 136_545 ?
 Cd1 Cl1 Sb1 179.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
data_duke_CCBC
_audit_creation_date              2018-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        duke@fjnu.edu.cn
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         'Ke-Zhao Du'
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'Cd Cl12 Bi2, 4(Cs)'
_chemical_formula_sum             'Bi2 Cd Cl12 Cs4'
_chemical_formula_weight          1487.41
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Bi' 'Bi' -4.1080 10.2570
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cd' 'Cd' -0.8080 1.2020
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cs' 'Cs' -0.3680 2.1190
 '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            227
_space_group_name_H-M_alt         'F d -3 m'
_space_group_name_Hall            '-F 4vw 2vw 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x+1/4, z+1/4'
 '-x+3/4, -y+1/4, z+1/2'
 'y+3/4, -x, z+3/4'
 'x, -y+1/4, -z+1/4'
 'y+3/4, x+1/4, -z+1/2'
 '-x+3/4, y, -z+3/4'
 '-y, -x, -z'
 'z, x, y'
 '-x, z+1/4, y+1/4'
 '-z+3/4, -x+1/4, y+1/2'
 'x+3/4, -z, y+3/4'
 'z, -x+1/4, -y+1/4'
 'x+3/4, z+1/4, -y+1/2'
 '-z+3/4, x, -y+3/4'
 '-x, -z, -y'
 'y, z, x'
 '-z, -y, -x'
 '-z+1/2, y+3/4, x+1/4'
 'z+3/4, y+3/4, -x'
 'z+1/4, -y, x+1/4'
 'y, -z+1/4, -x+1/4'
 '-y+1/4, -z+3/4, x+1/2'
 '-y+1/4, z, -x+1/4'
 'x, y+1/2, z+1/2'
 '-y, x+3/4, z+3/4'
 '-x+3/4, -y+3/4, z+1'
 'y+3/4, -x+1/2, z+5/4'
 'x, -y+3/4, -z+3/4'
 'y+3/4, x+3/4, -z+1'
 '-x+3/4, y+1/2, -z+5/4'
 '-y, -x+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 '-x, z+3/4, y+3/4'
 '-z+3/4, -x+3/4, y+1'
 'x+3/4, -z+1/2, y+5/4'
 'z, -x+3/4, -y+3/4'
 'x+3/4, z+3/4, -y+1'
 '-z+3/4, x+1/2, -y+5/4'
 '-x, -z+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 '-z+1/2, y+5/4, x+3/4'
 'z+3/4, y+5/4, -x+1/2'
 'z+1/4, -y+1/2, x+3/4'
 'y, -z+3/4, -x+3/4'
 '-y+1/4, -z+5/4, x+1'
 '-y+1/4, z+1/2, -x+3/4'
 'x+1/2, y, z+1/2'
 '-y+1/2, x+1/4, z+3/4'
 '-x+5/4, -y+1/4, z+1'
 'y+5/4, -x, z+5/4'
 'x+1/2, -y+1/4, -z+3/4'
 'y+5/4, x+1/4, -z+1'
 '-x+5/4, y, -z+5/4'
 '-y+1/2, -x, -z+1/2'
 'z+1/2, x, y+1/2'
 '-x+1/2, z+1/4, y+3/4'
 '-z+5/4, -x+1/4, y+1'
 'x+5/4, -z, y+5/4'
 'z+1/2, -x+1/4, -y+3/4'
 'x+5/4, z+1/4, -y+1'
 '-z+5/4, x, -y+5/4'
 '-x+1/2, -z, -y+1/2'
 'y+1/2, z, x+1/2'
 '-z+1/2, -y, -x+1/2'
 '-z+1, y+3/4, x+3/4'
 'z+5/4, y+3/4, -x+1/2'
 'z+3/4, -y, x+3/4'
 'y+1/2, -z+1/4, -x+3/4'
 '-y+3/4, -z+3/4, x+1'
 '-y+3/4, z, -x+3/4'
 'x+1/2, y+1/2, z'
 '-y+1/2, x+3/4, z+1/4'
 '-x+5/4, -y+3/4, z+1/2'
 'y+5/4, -x+1/2, z+3/4'
 'x+1/2, -y+3/4, -z+1/4'
 'y+5/4, x+3/4, -z+1/2'
 '-x+5/4, y+1/2, -z+3/4'
 '-y+1/2, -x+1/2, -z'
 'z+1/2, x+1/2, y'
 '-x+1/2, z+3/4, y+1/4'
 '-z+5/4, -x+3/4, y+1/2'
 'x+5/4, -z+1/2, y+3/4'
 'z+1/2, -x+3/4, -y+1/4'
 'x+5/4, z+3/4, -y+1/2'
 '-z+5/4, x+1/2, -y+3/4'
 '-x+1/2, -z+1/2, -y'
 'y+1/2, z+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-z+1, y+5/4, x+1/4'
 'z+5/4, y+5/4, -x'
 'z+3/4, -y+1/2, x+1/4'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+3/4, -z+5/4, x+1/2'
 '-y+3/4, z+1/2, -x+1/4'
 '-x, -y, -z'
 'y, -x-1/4, -z-1/4'
 'x-3/4, y-1/4, -z-1/2'
 '-y-3/4, x, -z-3/4'
 '-x, y-1/4, z-1/4'
 '-y-3/4, -x-1/4, z-1/2'
 'x-3/4, -y, z-3/4'
 'y, x, z'
 '-z, -x, -y'
 'x, -z-1/4, -y-1/4'
 'z-3/4, x-1/4, -y-1/2'
 '-x-3/4, z, -y-3/4'
 '-z, x-1/4, y-1/4'
 '-x-3/4, -z-1/4, y-1/2'
 'z-3/4, -x, y-3/4'
 'x, z, y'
 '-y, -z, -x'
 'z, y, x'
 'z-1/2, -y-3/4, -x-1/4'
 '-z-3/4, -y-3/4, x'
 '-z-1/4, y, -x-1/4'
 '-y, z-1/4, x-1/4'
 'y-1/4, z-3/4, -x-1/2'
 'y-1/4, -z, x-1/4'
 '-x, -y+1/2, -z+1/2'
 'y, -x+1/4, -z+1/4'
 'x-3/4, y+1/4, -z'
 '-y-3/4, x+1/2, -z-1/4'
 '-x, y+1/4, z+1/4'
 '-y-3/4, -x+1/4, z'
 'x-3/4, -y+1/2, z-1/4'
 'y, x+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 'x, -z+1/4, -y+1/4'
 'z-3/4, x+1/4, -y'
 '-x-3/4, z+1/2, -y-1/4'
 '-z, x+1/4, y+1/4'
 '-x-3/4, -z+1/4, y'
 'z-3/4, -x+1/2, y-1/4'
 'x, z+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 'z-1/2, -y-1/4, -x+1/4'
 '-z-3/4, -y-1/4, x+1/2'
 '-z-1/4, y+1/2, -x+1/4'
 '-y, z+1/4, x+1/4'
 'y-1/4, z-1/4, -x'
 'y-1/4, -z+1/2, x+1/4'
 '-x+1/2, -y, -z+1/2'
 'y+1/2, -x-1/4, -z+1/4'
 'x-1/4, y-1/4, -z'
 '-y-1/4, x, -z-1/4'
 '-x+1/2, y-1/4, z+1/4'
 '-y-1/4, -x-1/4, z'
 'x-1/4, -y, z-1/4'
 'y+1/2, x, z+1/2'
 '-z+1/2, -x, -y+1/2'
 'x+1/2, -z-1/4, -y+1/4'
 'z-1/4, x-1/4, -y'
 '-x-1/4, z, -y-1/4'
 '-z+1/2, x-1/4, y+1/4'
 '-x-1/4, -z-1/4, y'
 'z-1/4, -x, y-1/4'
 'x+1/2, z, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'z+1/2, y, x+1/2'
 'z, -y-3/4, -x+1/4'
 '-z-1/4, -y-3/4, x+1/2'
 '-z+1/4, y, -x+1/4'
 '-y+1/2, z-1/4, x+1/4'
 'y+1/4, z-3/4, -x'
 'y+1/4, -z, x+1/4'
 '-x+1/2, -y+1/2, -z'
 'y+1/2, -x+1/4, -z-1/4'
 'x-1/4, y+1/4, -z-1/2'
 '-y-1/4, x+1/2, -z-3/4'
 '-x+1/2, y+1/4, z-1/4'
 '-y-1/4, -x+1/4, z-1/2'
 'x-1/4, -y+1/2, z-3/4'
 'y+1/2, x+1/2, z'
 '-z+1/2, -x+1/2, -y'
 'x+1/2, -z+1/4, -y-1/4'
 'z-1/4, x+1/4, -y-1/2'
 '-x-1/4, z+1/2, -y-3/4'
 '-z+1/2, x+1/4, y-1/4'
 '-x-1/4, -z+1/4, y-1/2'
 'z-1/4, -x+1/2, y-3/4'
 'x+1/2, z+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'z+1/2, y+1/2, x'
 'z, -y-1/4, -x-1/4'
 '-z-1/4, -y-1/4, x'
 '-z+1/4, y+1/2, -x-1/4'
 '-y+1/2, z+1/4, x-1/4'
 'y+1/4, z-1/4, -x-1/2'
 'y+1/4, -z+1/2, x-1/4'

_cell_length_a                    21.4933(11)
_cell_length_b                    21.4933(11)
_cell_length_c                    21.4933(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      9929.1(15)
_cell_formula_units_Z             16
_cell_measurement_reflns_used     3558
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       27.17
_cell_measurement_theta_min       3.14
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     22.050
_exptl_absorpt_correction_T_max   0.8559
_exptl_absorpt_correction_T_min   0.5139
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.6004.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_density_diffrn     3.980
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              10208
_exptl_crystal_size_max           0.20	
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.20
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0394
_diffrn_reflns_av_unetI/netI      0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_number             5119
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full         24.972
_diffrn_reflns_theta_max          24.972
_diffrn_reflns_theta_min          2.680
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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                 280
_reflns_number_total              456
_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 v8.34A (Bruker, 2013)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_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     ?
_refine_diff_density_max          1.898
_refine_diff_density_min          -1.681
_refine_diff_density_rms          0.325
_refine_ls_extinction_coef        0.000035(9)
_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    1.068
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      25
_refine_ls_number_reflns          456
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0589
_refine_ls_R_factor_gt            0.0489
_refine_ls_restrained_S_all       1.068
_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)+(0.1440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2109
_refine_ls_wR_factor_ref          0.2170
_refine_special_details           ?
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cs1(0.04167) Cs2(0.25) Cs3(0.04167)
;
_atom_sites_solution_hydrogens    .
_atom_sites_solution_primary      ?
_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 0.00362(3) 0.00362(3) 0.24638(3) 0.0197(8) Uani 1 6 d S T P . .
 Cd1 Cd 0.0000 0.0000 0.5000 0.0157(10) Uani 1 12 d S T P . .
 Cl1 Cl 0.0006(2) 0.0006(2) 0.3792(3) 0.0479(18) Uani 1 2 d S T P . .
 Cl2 Cl 0.00076(18) 0.1226(3) 0.24924(18) 0.0368(15) Uani 1 2 d S T P . .
 Cs1 Cs 0.1250 0.1250 0.1250 0.0374(15) Uani 1 24 d . . . . .
 Cs2 Cs 0.1250 0.1250 0.37421(9) 0.0400(11) Uani 1 4 d . . . . .
 Cs3 Cs -0.1250 -0.1250 0.3750 0.0417(17) Uani 1 24 d . . . . .


_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 Cl1 2.856(7) . ?
 Bi1 Cl1 2.856(7) 63_454 ?
 Bi1 Cl1 2.856(7) 130 ?
 Bi1 Cl2 2.558(6) 130 ?
 Bi1 Cl2 2.558(6) . ?
 Bi1 Cl2 2.558(6) 104 ?
 Cd1 Cl1 2.596(7) 57_455 ?
 Cd1 Cl1 2.596(7) 40 ?
 Cd1 Cl1 2.596(7) . ?
 Cd1 Cl1 2.596(7) 153 ?
 Cd1 Cl1 2.596(7) 97_556 ?
 Cd1 Cl1 2.596(7) 136_545 ?

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
 Cl1 Bi1 Cl1 87.33(18) . 63_454 ?
 Cl1 Bi1 Cl1 87.33(18) . 130 ?
 Cl1 Bi1 Cl1 87.33(18) 63_454 130 ?
 Cl2 Bi1 Cl1 176.20(16) 130 . ?
 Cl2 Bi1 Cl1 176.19(16) 104 63_454 ?
 Cl2 Bi1 Cl1 89.92(13) 104 130 ?
 Cl2 Bi1 Cl1 89.91(13) 104 . ?
 Cl2 Bi1 Cl1 89.92(13) 130 130 ?
 Cl2 Bi1 Cl1 89.91(13) . . ?
 Cl2 Bi1 Cl1 176.19(16) . 130 ?
 Cl2 Bi1 Cl1 89.92(13) 130 63_454 ?
 Cl2 Bi1 Cl1 89.91(13) . 63_454 ?
 Cl2 Bi1 Cl2 92.71(17) 130 . ?
 Cl2 Bi1 Cl2 92.71(17) 130 104 ?
 Cl2 Bi1 Cl2 92.71(17) 104 . ?
 Cl1 Cd1 Cl1 90.53(19) 57_455 . ?
 Cl1 Cd1 Cl1 180.00(19) 57_455 153 ?
 Cl1 Cd1 Cl1 89.47(19) 153 . ?
 Cl1 Cd1 Cl1 180.00(19) 136_545 40 ?
 Cl1 Cd1 Cl1 90.53(19) 136_545 . ?
 Cl1 Cd1 Cl1 89.47(19) 97_556 57_455 ?
 Cl1 Cd1 Cl1 90.53(19) 40 153 ?
 Cl1 Cd1 Cl1 90.53(19) 136_545 57_455 ?
 Cl1 Cd1 Cl1 180.0 97_556 . ?
 Cl1 Cd1 Cl1 89.47(19) 40 57_455 ?
 Cl1 Cd1 Cl1 89.47(19) 40 . ?
 Cl1 Cd1 Cl1 90.53(19) 97_556 153 ?
 Cl1 Cd1 Cl1 89.47(19) 136_545 153 ?
 Cl1 Cd1 Cl1 90.53(19) 97_556 40 ?
 Cl1 Cd1 Cl1 89.47(19) 97_556 136_545 ?
 Cd1 Cl1 Bi1 178.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===end

