#------------------------------------------------------------------------------
#$Date: 2020-11-19 01:21:11 +0200 (Thu, 19 Nov 2020) $
#$Revision: 259175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/37/4003708.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003708
loop_
_publ_author_name
'Hodges, James M.'
'Xia, Yi'
'Malliakas, Christos D.'
'Slade, Tyler J.'
'Wolverton, Chris'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Mixed-Valent Copper Chalcogenides: Tuning Structures and Electronic
 Properties Using Multiple Anions
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03620
_journal_year                    2020
_chemical_formula_moiety         '2(Cs0.5 Cu2.09 S Te0.5)'
_chemical_formula_sum            'Cs Cu4.17 S2 Te'
_chemical_formula_weight         589.59
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_audit_creation_date             2019-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9443(5)
_cell_length_b                   3.9443(5)
_cell_length_c                   10.689(3)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    300
_cell_measurement_theta_max      34.328
_cell_measurement_theta_min      3.812
_cell_volume                     166.29(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_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)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2213
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.441
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    23.336
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.3389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1244 before and 0.0413 after correction. The Ratio of minimum to maximum transmission is 0.4538. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.888
_exptl_crystal_description       plate
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.020(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   1.164
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0151
_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)+(0.0146P)²+0.3609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                254
_reflns_number_total             257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c03620_si_003.cif
_cod_data_source_block           cscu4tes2
_cod_database_code               4003708
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.5000 0.01591(13) Uani 1 16 d S T P . .
Cu1 Cu 0.0000 0.5000 0.18067(5) 0.02039(14) Uani 1 4 d S T P . .
Cu2 Cu 0.5000 0.5000 0.0000 0.0213(17) Uani 0.173(6) 16 d S T P . .
S1 S 0.5000 0.5000 0.29314(11) 0.0115(2) Uani 1 8 d S T P . .
Te1 Te 0.0000 0.0000 0.0000 0.01406(13) Uani 1 16 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu1 Cs1 Cu1 180.0 11_556 3 ?
Cu1 Cs1 Cu1 180.0 9_566 1_545 ?
Cu1 Cs1 Cu1 138.565(10) 11_556 1_545 ?
Cu1 Cs1 Cu1 138.565(10) 3 9_566 ?
Cu1 Cs1 Cu1 41.435(9) 11_556 9_566 ?
Cu1 Cs1 Cu1 41.435(9) 3 1_545 ?
S1 Cs1 Cu1 35.401(12) 9_656 11_556 ?
S1 Cs1 Cu1 105.111(18) 1_455 9_566 ?
S1 Cs1 Cu1 74.889(18) . 3 ?
S1 Cs1 Cu1 144.599(12) 9_566 1_545 ?
S1 Cs1 Cu1 74.889(18) 9_556 9_566 ?
S1 Cs1 Cu1 35.401(12) 9_566 9_566 ?
S1 Cs1 Cu1 144.599(12) 9_666 1_545 ?
S1 Cs1 Cu1 105.111(18) 1_545 11_556 ?
S1 Cs1 Cu1 74.889(18) 1_455 1_545 ?
S1 Cs1 Cu1 144.599(12) 1_545 9_566 ?
S1 Cs1 Cu1 35.401(12) 9_666 9_566 ?
S1 Cs1 Cu1 105.111(18) 9_656 1_545 ?
S1 Cs1 Cu1 35.401(12) 1_455 3 ?
S1 Cs1 Cu1 74.889(18) 9_556 11_556 ?
S1 Cs1 Cu1 74.889(18) 1_545 3 ?
S1 Cs1 Cu1 74.889(18) . 1_545 ?
S1 Cs1 Cu1 105.111(18) 9_556 3 ?
S1 Cs1 Cu1 144.599(12) 9_666 3 ?
S1 Cs1 Cu1 105.111(18) . 11_556 ?
S1 Cs1 Cu1 144.599(12) 1_455 11_556 ?
S1 Cs1 Cu1 105.111(18) . 9_566 ?
S1 Cs1 Cu1 35.401(12) 1_445 3 ?
S1 Cs1 Cu1 35.401(12) 9_666 11_556 ?
S1 Cs1 Cu1 74.889(18) 9_566 11_556 ?
S1 Cs1 Cu1 144.599(12) 1_445 11_556 ?
S1 Cs1 Cu1 105.111(18) 9_566 3 ?
S1 Cs1 Cu1 74.889(18) 9_656 9_566 ?
S1 Cs1 Cu1 35.401(12) 1_445 1_545 ?
S1 Cs1 Cu1 144.599(12) 1_445 9_566 ?
S1 Cs1 Cu1 144.599(12) 9_656 3 ?
S1 Cs1 Cu1 35.401(12) 1_545 1_545 ?
S1 Cs1 Cu1 105.111(18) 9_556 1_545 ?
S1 Cs1 S1 103.19(3) 9_566 9_656 ?
S1 Cs1 S1 67.298(17) 1_445 1_545 ?
S1 Cs1 S1 180.0 . 9_556 ?
S1 Cs1 S1 112.702(17) 1_445 9_566 ?
S1 Cs1 S1 76.81(3) 9_656 1_545 ?
S1 Cs1 S1 67.298(17) . 1_455 ?
S1 Cs1 S1 112.702(17) 9_666 1_545 ?
S1 Cs1 S1 103.19(3) . 1_445 ?
S1 Cs1 S1 180.00(3) 9_566 1_545 ?
S1 Cs1 S1 112.702(17) 9_666 1_455 ?
S1 Cs1 S1 103.19(3) 1_455 1_545 ?
S1 Cs1 S1 76.81(3) 1_445 9_556 ?
S1 Cs1 S1 112.702(17) 1_455 9_556 ?
S1 Cs1 S1 67.298(17) 1_445 1_455 ?
S1 Cs1 S1 112.702(17) 1_445 9_656 ?
S1 Cs1 S1 112.702(17) 1_545 9_556 ?
S1 Cs1 S1 76.81(3) . 9_666 ?
S1 Cs1 S1 76.81(3) 9_566 1_455 ?
S1 Cs1 S1 180.0 9_666 1_445 ?
S1 Cs1 S1 112.702(17) . 9_566 ?
S1 Cs1 S1 67.298(17) 9_666 9_566 ?
S1 Cs1 S1 180.00(3) 9_656 1_455 ?
S1 Cs1 S1 112.702(17) . 9_656 ?
S1 Cs1 S1 67.298(17) 9_666 9_656 ?
S1 Cs1 S1 103.19(3) 9_666 9_556 ?
S1 Cs1 S1 67.298(17) . 1_545 ?
S1 Cs1 S1 67.298(17) 9_566 9_556 ?
S1 Cs1 S1 67.298(17) 9_656 9_556 ?
Cs1 Cu1 Cs1 60.039(15) 1_565 . ?
Cu1 Cu1 Cs1 69.282(5) 3_565 1_565 ?
Cu1 Cu1 Cs1 69.282(5) 3_665 1_565 ?
Cu1 Cu1 Cs1 69.282(5) 3 . ?
Cu1 Cu1 Cs1 110.717(5) 3 1_565 ?
Cu1 Cu1 Cs1 69.282(5) 3_655 . ?
Cu1 Cu1 Cs1 110.717(5) 3_565 . ?
Cu1 Cu1 Cs1 110.717(5) 3_655 1_565 ?
Cu1 Cu1 Cs1 110.717(5) 3_665 . ?
Cu1 Cu1 Cu1 180.0 3 3_665 ?
Cu1 Cu1 Cu1 90.0 3_665 3_655 ?
Cu1 Cu1 Cu1 90.0 3 3_655 ?
Cu1 Cu1 Cu1 180.0 3_655 3_565 ?
Cu1 Cu1 Cu1 90.0 3_665 3_565 ?
Cu1 Cu1 Cu1 90.0 3 3_565 ?
Cu2 Cu1 Cs1 127.285(10) . 1_565 ?
Cu2 Cu1 Cs1 127.285(9) 1_455 1_565 ?
Cu2 Cu1 Cs1 127.285(10) 1_455 . ?
Cu2 Cu1 Cs1 127.285(10) . . ?
Cu2 Cu1 Cu1 59.654(6) 1_455 3 ?
Cu2 Cu1 Cu1 120.347(6) . 3 ?
Cu2 Cu1 Cu1 120.347(6) 1_455 3_665 ?
Cu2 Cu1 Cu1 120.347(6) . 3_565 ?
Cu2 Cu1 Cu1 120.347(6) 1_455 3_655 ?
Cu2 Cu1 Cu1 59.654(6) . 3_665 ?
Cu2 Cu1 Cu1 59.654(6) 1_455 3_565 ?
Cu2 Cu1 Cu1 59.654(6) . 3_655 ?
Cu2 Cu1 Cu2 91.20(2) 1_455 . ?
Cu2 Cu1 Te1 60.693(12) 1_455 . ?
Cu2 Cu1 Te1 60.693(12) 1_455 1_565 ?
S1 Cu1 Cs1 63.22(2) 1_455 . ?
S1 Cu1 Cs1 63.21(2) . . ?
S1 Cu1 Cs1 63.22(2) 1_455 1_565 ?
S1 Cu1 Cs1 63.21(2) . 1_565 ?
S1 Cu1 Cu1 127.141(13) . 3_565 ?
S1 Cu1 Cu1 52.858(13) . 3_665 ?
S1 Cu1 Cu1 52.858(13) 1_455 3_565 ?
S1 Cu1 Cu1 127.141(13) . 3 ?
S1 Cu1 Cu1 127.141(13) 1_455 3_665 ?
S1 Cu1 Cu1 127.141(13) 1_455 3_655 ?
S1 Cu1 Cu1 52.858(12) . 3_655 ?
S1 Cu1 Cu1 52.858(13) 1_455 3 ?
S1 Cu1 Cu2 75.76(3) . . ?
S1 Cu1 Cu2 166.97(3) . 1_455 ?
S1 Cu1 Cu2 166.97(3) 1_455 . ?
S1 Cu1 Cu2 75.76(3) 1_455 1_455 ?
S1 Cu1 S1 117.27(5) 1_455 . ?
S1 Cu1 Te1 111.355(18) . 1_565 ?
S1 Cu1 Te1 111.355(18) . . ?
S1 Cu1 Te1 111.354(18) 1_455 1_565 ?
S1 Cu1 Te1 111.354(18) 1_455 . ?
Te1 Cu1 Cs1 104.378(15) 1_565 1_565 ?
Te1 Cu1 Cs1 104.378(15) . . ?
Te1 Cu1 Cs1 164.417(11) 1_565 . ?
Te1 Cu1 Cs1 164.417(11) . 1_565 ?
Te1 Cu1 Cu1 59.654(6) 1_565 3_565 ?
Te1 Cu1 Cu1 120.347(6) . 3_565 ?
Te1 Cu1 Cu1 120.347(6) 1_565 3_655 ?
Te1 Cu1 Cu1 59.654(6) . 3 ?
Te1 Cu1 Cu1 59.654(6) . 3_655 ?
Te1 Cu1 Cu1 120.347(6) 1_565 3 ?
Te1 Cu1 Cu1 120.347(6) . 3_665 ?
Te1 Cu1 Cu1 59.654(6) 1_565 3_665 ?
Te1 Cu1 Cu2 60.693(12) 1_565 . ?
Te1 Cu1 Cu2 60.693(12) . . ?
Te1 Cu1 Te1 91.20(2) . 1_565 ?
Cu1 Cu2 Cu1 180.0 11 3_665 ?
Cu1 Cu2 Cu1 91.20(2) . 1_655 ?
Cu1 Cu2 Cu1 91.20(2) 11 11_565 ?
Cu1 Cu2 Cu1 60.693(12) 11_565 9_665 ?
Cu1 Cu2 Cu1 119.307(12) 11 1_655 ?
Cu1 Cu2 Cu1 60.693(12) 11 9_565 ?
Cu1 Cu2 Cu1 88.80(2) 3_665 11_565 ?
Cu1 Cu2 Cu1 119.307(12) 3_665 9_565 ?
Cu1 Cu2 Cu1 60.693(12) 11 9_665 ?
Cu1 Cu2 Cu1 180.000(15) 1_655 9_565 ?
Cu1 Cu2 Cu1 119.307(12) . 11_565 ?
Cu1 Cu2 Cu1 60.693(12) 3_665 1_655 ?
Cu1 Cu2 Cu1 88.80(2) 11 3_655 ?
Cu1 Cu2 Cu1 91.20(2) 3_665 3_655 ?
Cu1 Cu2 Cu1 119.307(12) 3_655 9_665 ?
Cu1 Cu2 Cu1 119.307(12) 9_565 3_655 ?
Cu1 Cu2 Cu1 119.307(12) . 11 ?
Cu1 Cu2 Cu1 180.0 . 9_665 ?
Cu1 Cu2 Cu1 180.0 11_565 3_655 ?
Cu1 Cu2 Cu1 119.307(12) 3_665 9_665 ?
Cu1 Cu2 Cu1 60.693(12) . 3_665 ?
Cu1 Cu2 Cu1 91.20(2) 9_565 9_665 ?
Cu1 Cu2 Cu1 60.693(12) 9_565 11_565 ?
Cu1 Cu2 Cu1 88.80(2) . 9_565 ?
Cu1 Cu2 Cu1 88.80(2) 1_655 9_665 ?
Cu1 Cu2 Cu1 119.307(12) 1_655 11_565 ?
Cu1 Cu2 Cu1 60.693(12) 1_655 3_655 ?
Cu1 Cu2 Cu1 60.693(12) . 3_655 ?
Cu1 Cu2 Te1 120.346(6) . 1_665 ?
Cu1 Cu2 Te1 59.654(6) 11 1_655 ?
Cu1 Cu2 Te1 59.654(6) 9_565 . ?
Cu1 Cu2 Te1 120.346(6) . 1_655 ?
Cu1 Cu2 Te1 120.346(6) 3_665 . ?
Cu1 Cu2 Te1 120.346(6) 11 1_565 ?
Cu1 Cu2 Te1 59.654(6) 3_655 . ?
Cu1 Cu2 Te1 120.346(6) 11 1_665 ?
Cu1 Cu2 Te1 59.654(6) 11 . ?
Cu1 Cu2 Te1 120.346(6) 11_565 1_655 ?
Cu1 Cu2 Te1 120.346(6) 1_655 . ?
Cu1 Cu2 Te1 59.654(6) 3_665 1_665 ?
Cu1 Cu2 Te1 120.346(6) 11_565 . ?
Cu1 Cu2 Te1 59.654(6) 11_565 1_565 ?
Cu1 Cu2 Te1 120.346(6) 9_565 1_655 ?
Cu1 Cu2 Te1 59.654(6) 1_655 1_665 ?
Cu1 Cu2 Te1 59.654(6) . . ?
Cu1 Cu2 Te1 120.346(6) 3_665 1_655 ?
Cu1 Cu2 Te1 59.654(6) 3_655 1_655 ?
Cu1 Cu2 Te1 120.346(6) 9_565 1_665 ?
Cu1 Cu2 Te1 59.654(6) . 1_565 ?
Cu1 Cu2 Te1 59.654(6) 9_665 1_655 ?
Cu1 Cu2 Te1 59.654(6) 3_665 1_565 ?
Cu1 Cu2 Te1 59.654(6) 11_565 1_665 ?
Cu1 Cu2 Te1 59.654(6) 9_565 1_565 ?
Cu1 Cu2 Te1 120.346(6) 1_655 1_565 ?
Cu1 Cu2 Te1 120.346(6) 3_655 1_565 ?
Cu1 Cu2 Te1 120.346(6) 3_655 1_665 ?
Cu1 Cu2 Te1 120.346(6) 9_665 . ?
Cu1 Cu2 Te1 120.346(6) 9_665 1_565 ?
Cu1 Cu2 Te1 59.654(6) 9_665 1_665 ?
Cu1 Cu2 Te1 59.654(6) 1_655 1_655 ?
Te1 Cu2 Te1 90.0 . 1_565 ?
Te1 Cu2 Te1 180.0 1_655 1_565 ?
Te1 Cu2 Te1 90.0 . 1_655 ?
Te1 Cu2 Te1 90.0 1_665 1_565 ?
Te1 Cu2 Te1 90.0 1_665 1_655 ?
Te1 Cu2 Te1 180.0 1_665 . ?
Cs1 S1 Cs1 67.298(17) 1_665 1_565 ?
Cs1 S1 Cs1 103.19(3) 1_565 1_655 ?
Cs1 S1 Cs1 67.298(17) 1_665 1_655 ?
Cs1 S1 Cs1 67.298(17) 1_565 . ?
Cs1 S1 Cs1 103.19(3) 1_665 . ?
Cs1 S1 Cs1 67.298(17) 1_655 . ?
Cu1 S1 Cs1 81.385(17) . . ?
Cu1 S1 Cs1 142.795(10) 3_665 1_655 ?
Cu1 S1 Cs1 142.795(10) 1_655 1_565 ?
Cu1 S1 Cs1 142.795(10) 3_655 1_565 ?
Cu1 S1 Cs1 81.384(17) 1_655 1_665 ?
Cu1 S1 Cs1 81.384(17) 3_665 1_565 ?
Cu1 S1 Cs1 81.384(17) 1_655 1_655 ?
Cu1 S1 Cs1 142.795(10) 3_655 1_665 ?
Cu1 S1 Cs1 81.384(17) 3_655 . ?
Cu1 S1 Cs1 81.384(17) 3_655 1_655 ?
Cu1 S1 Cs1 142.795(10) 1_655 . ?
Cu1 S1 Cs1 142.795(10) 3_665 . ?
Cu1 S1 Cs1 81.385(17) . 1_565 ?
Cu1 S1 Cs1 81.384(17) 3_665 1_665 ?
Cu1 S1 Cs1 142.795(10) . 1_655 ?
Cu1 S1 Cs1 142.795(10) . 1_665 ?
Cu1 S1 Cu1 117.27(5) 1_655 . ?
Cu1 S1 Cu1 74.28(3) 3_665 1_655 ?
Cu1 S1 Cu1 74.28(3) 3_655 1_655 ?
Cu1 S1 Cu1 117.27(5) 3_655 3_665 ?
Cu1 S1 Cu1 74.28(3) 3_655 . ?
Cu1 S1 Cu1 74.28(3) 3_665 . ?
Cu1 Te1 Cu1 60.693(12) 3_655 1_545 ?
Cu1 Te1 Cu1 119.307(12) 9 3 ?
Cu1 Te1 Cu1 180.0 9_565 1_545 ?
Cu1 Te1 Cu1 91.20(2) 3_655 3 ?
Cu1 Te1 Cu1 119.307(12) 11_455 1_545 ?
Cu1 Te1 Cu1 91.20(2) 9 9_565 ?
Cu1 Te1 Cu1 88.80(2) 11_455 3 ?
Cu1 Te1 Cu1 119.307(12) 11 1_545 ?
Cu1 Te1 Cu1 119.307(12) 9_565 3 ?
Cu1 Te1 Cu1 60.693(12) 11_455 9_565 ?
Cu1 Te1 Cu1 88.80(2) 9 1_545 ?
Cu1 Te1 Cu1 60.693(12) 3 1_545 ?
Cu1 Te1 Cu1 180.0 . 9 ?
Cu1 Te1 Cu1 60.693(12) . 3 ?
Cu1 Te1 Cu1 88.80(2) 3_655 11 ?
Cu1 Te1 Cu1 60.693(12) 11_455 9 ?
Cu1 Te1 Cu1 60.693(12) 9 11 ?
Cu1 Te1 Cu1 180.0 11 3 ?
Cu1 Te1 Cu1 88.80(2) . 9_565 ?
Cu1 Te1 Cu1 119.307(12) 3_655 9 ?
Cu1 Te1 Cu1 119.307(12) . 11_455 ?
Cu1 Te1 Cu1 119.307(12) 3_655 9_565 ?
Cu1 Te1 Cu1 60.693(12) . 3_655 ?
Cu1 Te1 Cu1 119.307(12) . 11 ?
Cu1 Te1 Cu1 180.0 11_455 3_655 ?
Cu1 Te1 Cu1 60.693(12) 11 9_565 ?
Cu1 Te1 Cu1 91.20(2) 11_455 11 ?
Cu1 Te1 Cu1 91.20(2) . 1_545 ?
Cu1 Te1 Cu2 120.346(6) 3 . ?
Cu1 Te1 Cu2 59.654(6) . . ?
Cu1 Te1 Cu2 59.654(6) 11 . ?
Cu1 Te1 Cu2 59.654(6) 11_455 1_455 ?
Cu1 Te1 Cu2 59.654(6) 3_655 . ?
Cu1 Te1 Cu2 120.346(6) 11_455 1_545 ?
Cu1 Te1 Cu2 59.654(6) 1_545 1_445 ?
Cu1 Te1 Cu2 59.654(6) 11_455 1_445 ?
Cu1 Te1 Cu2 120.346(6) 11_455 . ?
Cu1 Te1 Cu2 120.346(6) 3_655 1_445 ?
Cu1 Te1 Cu2 120.346(6) 9 . ?
Cu1 Te1 Cu2 120.346(6) 9_565 1_545 ?
Cu1 Te1 Cu2 59.654(6) 9_565 . ?
Cu1 Te1 Cu2 59.654(6) 9 1_445 ?
Cu1 Te1 Cu2 120.346(6) 3_655 1_455 ?
Cu1 Te1 Cu2 120.346(6) 9 1_455 ?
Cu1 Te1 Cu2 120.346(6) 11 1_455 ?
Cu1 Te1 Cu2 120.346(6) 11 1_445 ?
Cu1 Te1 Cu2 59.654(6) 3 1_455 ?
Cu1 Te1 Cu2 120.346(6) 1_545 1_455 ?
Cu1 Te1 Cu2 120.346(6) . 1_545 ?
Cu1 Te1 Cu2 120.346(6) 9_565 1_445 ?
Cu1 Te1 Cu2 59.654(6) 3_655 1_545 ?
Cu1 Te1 Cu2 59.654(6) 9 1_545 ?
Cu1 Te1 Cu2 59.654(6) 11 1_545 ?
Cu1 Te1 Cu2 59.654(6) 3 1_445 ?
Cu1 Te1 Cu2 120.346(6) 3 1_545 ?
Cu1 Te1 Cu2 59.654(6) 1_545 1_545 ?
Cu1 Te1 Cu2 120.346(6) 1_545 . ?
Cu1 Te1 Cu2 120.346(6) . 1_445 ?
Cu1 Te1 Cu2 59.654(6) . 1_455 ?
Cu1 Te1 Cu2 59.654(6) 9_565 1_455 ?
Cu2 Te1 Cu2 180.0 1_455 1_545 ?
Cu2 Te1 Cu2 180.0 1_445 . ?
Cu2 Te1 Cu2 90.0 1_445 1_455 ?
Cu2 Te1 Cu2 90.0 . 1_545 ?
Cu2 Te1 Cu2 90.0 . 1_455 ?
Cu2 Te1 Cu2 90.0 1_445 1_545 ?
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
Cs1 Cu1 3.9420(8) 3 ?
Cs1 Cu1 3.9420(8) 9_566 ?
Cs1 Cu1 3.9420(8) 1_545 ?
Cs1 Cu1 3.9420(8) 11_556 ?
Cs1 S1 3.5592(8) 1_545 ?
Cs1 S1 3.5592(8) 1_445 ?
Cs1 S1 3.5592(8) 9_566 ?
Cs1 S1 3.5592(8) 9_666 ?
Cs1 S1 3.5592(8) 9_556 ?
Cs1 S1 3.5592(8) 9_656 ?
Cs1 S1 3.5592(8) . ?
Cs1 S1 3.5592(8) 1_455 ?
Cu1 Cs1 3.9420(8) 1_565 ?
Cu1 Cu1 2.7890(4) 3_655 ?
Cu1 Cu1 2.7890(4) 3_665 ?
Cu1 Cu1 2.7890(4) 3_565 ?
Cu1 Cu1 2.7890(4) 3 ?
Cu1 Cu2 2.7602(5) . ?
Cu1 Cu2 2.7602(5) 1_455 ?
Cu1 S1 2.3096(7) 1_455 ?
Cu1 S1 2.3096(7) . ?
Cu1 Te1 2.7602(5) 1_565 ?
Cu1 Te1 2.7602(5) . ?
Cu2 Cu1 2.7602(5) 1_655 ?
Cu2 Cu1 2.7602(5) 11 ?
Cu2 Cu1 2.7602(5) 9_565 ?
Cu2 Cu1 2.7602(5) 11_565 ?
Cu2 Cu1 2.7602(5) 3_665 ?
Cu2 Cu1 2.7602(5) 9_665 ?
Cu2 Cu1 2.7602(5) 3_655 ?
Cu2 Te1 2.7890(4) 1_665 ?
Cu2 Te1 2.7890(4) 1_655 ?
Cu2 Te1 2.7890(4) 1_565 ?
Cu2 Te1 2.7890(4) . ?
S1 Cs1 3.5592(8) 1_565 ?
S1 Cs1 3.5592(8) 1_655 ?
S1 Cs1 3.5592(8) 1_665 ?
S1 Cu1 2.3096(7) 3_655 ?
S1 Cu1 2.3096(7) 3_665 ?
S1 Cu1 2.3096(7) 1_655 ?
Te1 Cu1 2.7602(5) 9_565 ?
Te1 Cu1 2.7602(5) 9 ?
Te1 Cu1 2.7602(5) 3 ?
Te1 Cu1 2.7602(5) 1_545 ?
Te1 Cu1 2.7602(5) 11 ?
Te1 Cu1 2.7602(5) 11_455 ?
Te1 Cu1 2.7602(5) 3_655 ?
Te1 Cu2 2.7890(4) 1_445 ?
Te1 Cu2 2.7890(4) 1_455 ?
Te1 Cu2 2.7890(4) 1_545 ?
