# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_02
_audit_block_doi                 10.25505/fiz.icsd.cc26vz8b
_database_code_depnum_ccdc_archive 'CCDC 2051712'
loop_
_audit_author_name
_audit_author_address
'Yang wang'
; Shanghai Institute of Ceramics Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2022-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd12 Cs3 In15 S36'
_chemical_formula_sum            'Cd12 Cs3 In15 S36'
_chemical_formula_weight         4623.99
_chemical_absolute_configuration ?
_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 -0.8075 1.2024 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.315
_cell_length_b                   14.315
_cell_length_c                   9.729
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1726.7
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.160
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   0.818
_exptl_transmission_factor_min   0.699
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10560
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                1685
_reflns_number_total             1733
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(19)
_refine_ls_extinction_coef       0.00049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0156
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cd1, In1}
{Cd2, In2}
{Cd3, In3}
2. Uiso/Uaniso restraints and constraints
Uanis(Cd1) = Uanis(In1)
Uanis(Cd2) = Uanis(In2)
Uanis(Cd3) = Uanis(In3)
3. Others
 1*[Sof(Cd1)+Sof(In1)]+1*[Sof(Cd2)+Sof(In2)]+1*[Sof(Cd3)+Sof(In3)]=1.333333
 with esd of 0
 Sof(In1)=1-FVAR(1)
 Sof(Cd1)=FVAR(1)
 Sof(In2)=1-FVAR(2)
 Sof(Cd2)=FVAR(2)
 Sof(In3)=1-FVAR(3)
 Sof(Cd3)=FVAR(3)
;
_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
Cs01 Cs -0.333333 -0.666667 -0.87549(8) 0.03238(15) Uani 1 3 d S T P . .
S1 S -0.78157(15) -1.07946(10) -0.20407(16) 0.0160(3) Uani 1 1 d . . . . .
S3 S -0.28269(11) -0.79282(12) -0.56055(15) 0.0159(3) Uani 1 1 d . . . . .
S6 S -0.45257(11) -0.83523(10) -0.20038(16) 0.0160(3) Uani 1 1 d . . . . .
S007 S -0.70444(14) -0.77401(13) -0.20788(16) 0.0157(3) Uani 1 1 d . . . . .
Cd1 Cd -0.41078(11) -0.97791(9) -0.13006(2) 0.0170(3) Uani 0.437(4) 1 d . . P .
.
In1 In -0.41078(11) -0.97791(9) -0.13006(2) 0.0170(3) Uani 0.563(4) 1 d . . P .
.
Cd2 Cd -0.64080(7) -0.89776(8) -0.12628(4) 0.01649(16) Uani 0.377(4) 1 d . . P
. .
In2 In -0.64080(7) -0.89776(8) -0.12628(4) 0.01649(16) Uani 0.623(4) 1 d . . P
. .
Cd3 Cd -0.46165(4) -0.84655(4) -0.45591(4) 0.01710(16) Uani 0.519(4) 1 d . . P
. .
In3 In -0.46165(4) -0.84655(4) -0.45591(4) 0.01710(16) Uani 0.481(4) 1 d . . 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
Cs01 S1 3.8249(18) 6_434 ?
Cs01 S1 3.8249(18) 5_344 ?
Cs01 S1 3.8248(18) 4_554 ?
Cs01 S3 3.8059(14) 2_445 ?
Cs01 S3 3.8059(14) . ?
Cs01 S3 3.8059(14) 3_545 ?
Cs01 S6 3.8222(14) 1_554 ?
Cs01 S6 3.8222(14) 2_444 ?
Cs01 S6 3.8223(14) 3_544 ?
Cs01 S007 3.8313(18) 6_434 ?
Cs01 S007 3.8314(18) 4_554 ?
Cs01 S007 3.8316(18) 5_344 ?
S1 Cd2 2.4814(16) . ?
S1 Cd2 2.4916(17) 8_334 ?
S1 Cd3 2.5121(18) 6_435 ?
S3 Cd1 2.476(2) 9_534 ?
S3 Cd3 2.4942(15) . ?
S3 Cd3 2.4949(17) 2_445 ?
S6 Cd1 2.494(2) . ?
S6 Cd2 2.4839(19) . ?
S6 Cd3 2.4906(17) . ?
S007 Cd1 2.497(2) 3_545 ?
S007 Cd1 2.4936(16) 8_334 ?
S007 Cd2 2.4924(17) . ?

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
S1 Cs01 S1 119.987(1) 4_554 6_434 ?
S1 Cs01 S1 119.986(2) 4_554 5_344 ?
S1 Cs01 S1 119.984(1) 6_434 5_344 ?
S1 Cs01 S007 61.92(3) 4_554 4_554 ?
S1 Cs01 S007 61.91(3) 5_344 5_344 ?
S1 Cs01 S007 177.91(3) 4_554 5_344 ?
S1 Cs01 S007 177.91(3) 6_434 4_554 ?
S1 Cs01 S007 58.09(3) 4_554 6_434 ?
S1 Cs01 S007 58.09(3) 6_434 5_344 ?
S1 Cs01 S007 61.92(3) 6_434 6_434 ?
S1 Cs01 S007 177.92(3) 5_344 6_434 ?
S1 Cs01 S007 58.08(3) 5_344 4_554 ?
S3 Cs01 S1 58.07(3) . 4_554 ?
S3 Cs01 S1 119.88(4) 2_445 6_434 ?
S3 Cs01 S1 119.88(4) . 5_344 ?
S3 Cs01 S1 90.08(3) 2_445 4_554 ?
S3 Cs01 S1 58.07(3) 3_545 6_434 ?
S3 Cs01 S1 119.88(3) 3_545 4_554 ?
S3 Cs01 S1 90.08(3) 3_545 5_344 ?
S3 Cs01 S1 90.08(3) . 6_434 ?
S3 Cs01 S1 58.07(3) 2_445 5_344 ?
S3 Cs01 S3 61.82(4) . 2_445 ?
S3 Cs01 S3 61.82(4) . 3_545 ?
S3 Cs01 S3 61.82(4) 2_445 3_545 ?
S3 Cs01 S6 119.81(3) 2_445 2_444 ?
S3 Cs01 S6 177.82(3) 2_445 1_554 ?
S3 Cs01 S6 120.07(3) . 2_444 ?
S3 Cs01 S6 177.82(3) 3_545 2_444 ?
S3 Cs01 S6 119.81(3) 3_545 3_544 ?
S3 Cs01 S6 119.81(3) . 1_554 ?
S3 Cs01 S6 120.07(3) 2_445 3_544 ?
S3 Cs01 S6 120.07(3) 3_545 1_554 ?
S3 Cs01 S6 177.82(3) . 3_544 ?
S3 Cs01 S007 120.49(4) 3_545 4_554 ?
S3 Cs01 S007 90.39(3) 2_445 5_344 ?
S3 Cs01 S007 58.67(3) 2_445 4_554 ?
S3 Cs01 S007 90.39(3) 3_545 6_434 ?
S3 Cs01 S007 58.68(3) 3_545 5_344 ?
S3 Cs01 S007 90.39(3) . 4_554 ?
S3 Cs01 S007 120.49(4) . 5_344 ?
S3 Cs01 S007 120.49(4) 2_445 6_434 ?
S3 Cs01 S007 58.68(3) . 6_434 ?
S6 Cs01 S1 120.26(4) 3_544 4_554 ?
S6 Cs01 S1 120.25(4) 2_444 6_434 ?
S6 Cs01 S1 89.75(3) 3_544 6_434 ?
S6 Cs01 S1 89.75(3) 2_444 5_344 ?
S6 Cs01 S1 62.00(3) 1_554 6_434 ?
S6 Cs01 S1 120.25(3) 1_554 5_344 ?
S6 Cs01 S1 89.75(3) 1_554 4_554 ?
S6 Cs01 S1 62.00(3) 3_544 5_344 ?
S6 Cs01 S1 62.00(3) 2_444 4_554 ?
S6 Cs01 S6 58.27(3) 2_444 3_544 ?
S6 Cs01 S6 58.27(3) 1_554 3_544 ?
S6 Cs01 S6 58.27(3) 2_444 1_554 ?
S6 Cs01 S007 61.14(3) 2_444 4_554 ?
S6 Cs01 S007 61.14(3) 3_544 5_344 ?
S6 Cs01 S007 89.86(3) 2_444 6_434 ?
S6 Cs01 S007 61.14(3) 1_554 6_434 ?
S6 Cs01 S007 119.41(3) 3_544 6_434 ?
S6 Cs01 S007 89.86(3) 3_544 4_554 ?
S6 Cs01 S007 119.41(4) 1_554 4_554 ?
S6 Cs01 S007 119.41(3) 2_444 5_344 ?
S6 Cs01 S007 89.86(3) 1_554 5_344 ?
S007 Cs01 S007 119.999(1) 6_434 5_344 ?
S007 Cs01 S007 120.003(1) 6_434 4_554 ?
S007 Cs01 S007 120.0 4_554 5_344 ?
Cd2 S1 Cs01 92.76(4) . 7_445 ?
Cd2 S1 Cs01 92.62(6) 8_334 7_445 ?
Cd2 S1 Cd2 105.79(7) . 8_334 ?
Cd2 S1 Cd3 106.17(6) 8_334 6_435 ?
Cd2 S1 Cd3 105.03(8) . 6_435 ?
Cd3 S1 Cs01 149.06(6) 6_435 7_445 ?
Cd1 S3 Cs01 148.81(6) 9_534 . ?
Cd1 S3 Cd3 105.39(7) 9_534 2_445 ?
Cd1 S3 Cd3 104.17(6) 9_534 . ?
Cd3 S3 Cs01 93.71(4) 2_445 . ?
Cd3 S3 Cs01 93.72(5) . . ?
Cd3 S3 Cd3 105.76(6) . 2_445 ?
Cd1 S6 Cs01 94.35(5) . 1_556 ?
Cd2 S6 Cs01 92.81(5) . 1_556 ?
Cd2 S6 Cd1 106.65(6) . . ?
Cd2 S6 Cd3 104.74(6) . . ?
Cd3 S6 Cs01 149.19(5) . 1_556 ?
Cd3 S6 Cd1 104.28(5) . . ?
Cd1 S007 Cs01 147.91(7) 3_545 7_445 ?
Cd1 S007 Cs01 94.14(5) 8_334 7_445 ?
Cd1 S007 Cd1 104.43(7) 8_334 3_545 ?
Cd2 S007 Cs01 92.43(6) . 7_445 ?
Cd2 S007 Cd1 107.02(6) . 8_334 ?
Cd2 S007 Cd1 106.41(7) . 3_545 ?
S3 Cd1 S6 112.20(8) 5_335 . ?
S3 Cd1 S007 108.11(7) 5_335 2_445 ?
S3 Cd1 S007 116.76(7) 5_335 6_435 ?
S6 Cd1 S007 110.43(8) . 2_445 ?
S007 Cd1 S6 102.61(6) 6_435 . ?
S007 Cd1 S007 106.49(6) 6_435 2_445 ?
S1 Cd2 S1 111.53(7) . 6_435 ?
S1 Cd2 S6 117.08(7) . . ?
S1 Cd2 S007 107.01(7) 6_435 . ?
S1 Cd2 S007 104.72(5) . . ?
S6 Cd2 S1 104.66(6) . 6_435 ?
S6 Cd2 S007 111.56(7) . . ?
S3 Cd3 S1 105.95(6) . 8_334 ?
S3 Cd3 S1 110.78(6) 3_545 8_334 ?
S3 Cd3 S3 103.20(7) . 3_545 ?
S6 Cd3 S1 111.78(5) . 8_334 ?
S6 Cd3 S3 112.04(5) . . ?
S6 Cd3 S3 112.58(4) . 3_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
