#------------------------------------------------------------------------------
#$Date: 2020-11-19 01:20:52 +0200 (Thu, 19 Nov 2020) $
#$Revision: 259174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/37/4003707.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_4003707
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(Cu2.11 K0.5 S Te0.5)'
_chemical_formula_sum            'Cu4.22 K S2 Te'
_chemical_formula_weight         498.96
_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                   3.889(3)
_cell_length_b                   3.889(3)
_cell_length_c                   10.269(8)
_cell_measurement_reflns_used    2198
_cell_measurement_temperature    300
_cell_measurement_theta_max      41.562
_cell_measurement_theta_min      3.969
_cell_volume                     155.3(2)
_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)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.492
_diffrn_reflns_theta_min         1.983
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.042
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.3901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1215 before and 0.0382 after correction. The Ratio of minimum to maximum transmission is 0.5213. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.334
_exptl_crystal_description       plate
_exptl_crystal_F_000             225
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0137(11)
_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   1.146
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0046P)²+0.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                363
_reflns_number_total             386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c03620_si_005.cif
_cod_data_source_block           kcu4tes2_p4mmm
_cod_original_cell_volume        155.3(3)
_cod_database_code               4003707
_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
Te1 Te 0.0000 0.0000 0.0000 0.01401(7) Uani 1 16 d S T P . .
Cu2 Cu 0.0000 0.5000 0.80891(3) 0.02001(8) Uani 1 4 d S T P . .
K1 K 0.0000 0.0000 0.5000 0.02007(19) Uani 1 16 d S T P . .
S1 S 0.5000 0.5000 0.68750(7) 0.01214(12) Uani 1 8 d S T P . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0220(9) Uani 0.223(4) 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
Cu2 Te1 Cu2 180.000(10) 1_544 9_566 ?
Cu2 Te1 Cu2 89.48(6) 3_554 3_654 ?
Cu2 Te1 Cu2 180.000(10) 1_554 9_556 ?
Cu2 Te1 Cu2 120.30(4) 9_566 3_654 ?
Cu2 Te1 Cu2 90.52(6) 1_544 9_556 ?
Cu2 Te1 Cu2 59.70(4) 11_556 9_556 ?
Cu2 Te1 Cu2 59.70(4) 1_544 3_654 ?
Cu2 Te1 Cu2 59.70(4) 1_544 3_554 ?
Cu2 Te1 Cu2 59.70(4) 1_554 3_654 ?
Cu2 Te1 Cu2 180.0 11_456 3_654 ?
Cu2 Te1 Cu2 120.30(4) 3_554 9_556 ?
Cu2 Te1 Cu2 120.30(4) 9_566 3_554 ?
Cu2 Te1 Cu2 89.48(6) 11_556 11_456 ?
Cu2 Te1 Cu2 120.30(4) 1_554 11_456 ?
Cu2 Te1 Cu2 90.52(6) 9_566 1_554 ?
Cu2 Te1 Cu2 120.30(4) 1_544 11_556 ?
Cu2 Te1 Cu2 59.70(4) 3_554 1_554 ?
Cu2 Te1 Cu2 90.52(6) 11_556 3_654 ?
Cu2 Te1 Cu2 120.30(4) 3_654 9_556 ?
Cu2 Te1 Cu2 59.70(4) 9_566 11_556 ?
Cu2 Te1 Cu2 120.30(4) 1_544 11_456 ?
Cu2 Te1 Cu2 89.48(6) 9_566 9_556 ?
Cu2 Te1 Cu2 59.70(4) 9_566 11_456 ?
Cu2 Te1 Cu2 180.000(10) 3_554 11_556 ?
Cu2 Te1 Cu2 90.52(6) 3_554 11_456 ?
Cu2 Te1 Cu2 59.70(4) 11_456 9_556 ?
Cu2 Te1 Cu2 89.48(6) 1_544 1_554 ?
Cu2 Te1 Cu2 120.30(4) 11_556 1_554 ?
Cu1 Te1 Cu2 119.850(18) 1_445 11_556 ?
Cu1 Te1 Cu2 119.850(18) . 1_544 ?
Cu1 Te1 Cu2 119.850(17) 1_455 3_654 ?
Cu1 Te1 Cu2 119.850(17) 1_545 11_456 ?
Cu1 Te1 Cu2 119.850(17) 1_445 3_654 ?
Cu1 Te1 Cu2 60.150(18) . 9_566 ?
Cu1 Te1 Cu2 119.850(17) 1_545 3_554 ?
Cu1 Te1 Cu2 60.150(18) 1_445 3_554 ?
Cu1 Te1 Cu2 119.850(18) 1_455 1_544 ?
Cu1 Te1 Cu2 60.150(17) 1_445 9_556 ?
Cu1 Te1 Cu2 60.150(17) . 3_654 ?
Cu1 Te1 Cu2 60.150(17) 1_445 11_456 ?
Cu1 Te1 Cu2 60.150(18) 1_545 3_654 ?
Cu1 Te1 Cu2 119.850(17) 1_545 1_554 ?
Cu1 Te1 Cu2 60.150(17) 1_545 11_556 ?
Cu1 Te1 Cu2 119.850(17) . 11_456 ?
Cu1 Te1 Cu2 119.850(18) 1_445 9_566 ?
Cu1 Te1 Cu2 60.150(17) 1_545 1_544 ?
Cu1 Te1 Cu2 119.850(17) . 9_556 ?
Cu1 Te1 Cu2 60.150(18) 1_455 11_456 ?
Cu1 Te1 Cu2 60.150(18) 1_545 9_556 ?
Cu1 Te1 Cu2 119.850(17) 1_455 9_556 ?
Cu1 Te1 Cu2 119.850(17) 1_445 1_554 ?
Cu1 Te1 Cu2 119.850(18) . 3_554 ?
Cu1 Te1 Cu2 60.150(18) 1_455 1_554 ?
Cu1 Te1 Cu2 60.150(17) . 1_554 ?
Cu1 Te1 Cu2 60.150(17) 1_455 9_566 ?
Cu1 Te1 Cu2 60.150(17) 1_455 3_554 ?
Cu1 Te1 Cu2 60.150(18) . 11_556 ?
Cu1 Te1 Cu2 60.150(18) 1_445 1_544 ?
Cu1 Te1 Cu2 119.850(17) 1_455 11_556 ?
Cu1 Te1 Cu2 119.850(18) 1_545 9_566 ?
Cu1 Te1 Cu1 90.0 1_445 1_545 ?
Cu1 Te1 Cu1 180.0 1_455 1_545 ?
Cu1 Te1 Cu1 90.0 . 1_545 ?
Cu1 Te1 Cu1 90.0 1_445 1_455 ?
Cu1 Te1 Cu1 180.0 1_445 . ?
Cu1 Te1 Cu1 90.0 . 1_455 ?
Te1 Cu2 Te1 89.48(6) 1_566 1_556 ?
Te1 Cu2 K1 166.769(8) 1_556 1_565 ?
Te1 Cu2 K1 103.75(6) 1_556 . ?
Te1 Cu2 K1 103.75(6) 1_566 1_565 ?
Te1 Cu2 K1 166.769(8) 1_566 . ?
Te1 Cu2 Cu1 59.70(3) 1_556 1_456 ?
Te1 Cu2 Cu1 59.70(4) 1_566 1_456 ?
Cu2 Cu2 Te1 60.150(18) 3 1_556 ?
Cu2 Cu2 Te1 119.851(18) 3_665 1_556 ?
Cu2 Cu2 Te1 119.851(18) 3_565 1_556 ?
Cu2 Cu2 Te1 60.150(18) 3_565 1_566 ?
Cu2 Cu2 Te1 60.150(18) 3_655 1_556 ?
Cu2 Cu2 Te1 60.150(18) 3_665 1_566 ?
Cu2 Cu2 Te1 119.851(18) 3 1_566 ?
Cu2 Cu2 Te1 119.851(18) 3_655 1_566 ?
Cu2 Cu2 Cu2 180.0 3_665 3 ?
Cu2 Cu2 Cu2 180.0 3_565 3_655 ?
Cu2 Cu2 Cu2 90.0 3 3_565 ?
Cu2 Cu2 Cu2 90.0 3 3_655 ?
Cu2 Cu2 Cu2 90.0 3_665 3_655 ?
Cu2 Cu2 Cu2 90.0 3_665 3_565 ?
Cu2 Cu2 K1 111.688(18) 3_665 . ?
Cu2 Cu2 K1 68.310(17) 3_565 1_565 ?
Cu2 Cu2 K1 68.310(17) 3_665 1_565 ?
Cu2 Cu2 K1 111.688(17) 3 1_565 ?
Cu2 Cu2 K1 68.310(17) 3_655 . ?
Cu2 Cu2 K1 111.688(17) 3_655 1_565 ?
Cu2 Cu2 K1 111.688(17) 3_565 . ?
Cu2 Cu2 K1 68.310(17) 3 . ?
Cu2 Cu2 Cu1 119.851(18) 3_665 1_456 ?
Cu2 Cu2 Cu1 119.851(18) 3 1_556 ?
Cu2 Cu2 Cu1 60.150(18) 3_655 1_556 ?
Cu2 Cu2 Cu1 60.150(18) 3_665 1_556 ?
Cu2 Cu2 Cu1 119.851(18) 3_655 1_456 ?
Cu2 Cu2 Cu1 119.851(18) 3_565 1_556 ?
Cu2 Cu2 Cu1 60.150(18) 3 1_456 ?
Cu2 Cu2 Cu1 60.150(18) 3_565 1_456 ?
K1 Cu2 K1 63.02(5) . 1_565 ?
S1 Cu2 Te1 112.54(3) 1_455 1_556 ?
S1 Cu2 Te1 112.54(3) 1_455 1_566 ?
S1 Cu2 Te1 112.54(3) . 1_556 ?
S1 Cu2 Te1 112.54(3) . 1_566 ?
S1 Cu2 Cu2 126.532(15) 1_455 3_665 ?
S1 Cu2 Cu2 126.532(15) . 3 ?
S1 Cu2 Cu2 53.467(15) 1_455 3 ?
S1 Cu2 Cu2 53.467(15) 1_455 3_565 ?
S1 Cu2 Cu2 53.467(15) . 3_655 ?
S1 Cu2 Cu2 126.532(15) 1_455 3_655 ?
S1 Cu2 Cu2 53.467(16) . 3_665 ?
S1 Cu2 Cu2 126.532(15) . 3_565 ?
S1 Cu2 K1 62.60(3) 1_455 . ?
S1 Cu2 K1 62.60(3) . . ?
S1 Cu2 K1 62.60(3) . 1_565 ?
S1 Cu2 K1 62.60(3) 1_455 1_565 ?
S1 Cu2 S1 114.67(6) 1_455 . ?
S1 Cu2 Cu1 167.41(2) 1_455 1_556 ?
S1 Cu2 Cu1 77.92(6) . 1_556 ?
S1 Cu2 Cu1 167.41(2) . 1_456 ?
S1 Cu2 Cu1 77.92(6) 1_455 1_456 ?
Cu1 Cu2 Te1 59.70(4) 1_556 1_566 ?
Cu1 Cu2 Te1 59.70(4) 1_556 1_556 ?
Cu1 Cu2 K1 127.27(4) 1_456 . ?
Cu1 Cu2 K1 127.27(3) 1_456 1_565 ?
Cu1 Cu2 K1 127.27(3) 1_556 . ?
Cu1 Cu2 K1 127.27(4) 1_556 1_565 ?
Cu1 Cu2 Cu1 89.48(6) 1_556 1_456 ?
Cu2 K1 Cu2 180.0 3_655 11_456 ?
Cu2 K1 Cu2 43.38(3) 9_556 11_456 ?
Cu2 K1 Cu2 43.38(3) 3_655 1_545 ?
Cu2 K1 Cu2 116.98(5) 9_556 1_545 ?
Cu2 K1 Cu2 136.62(3) 11_456 1_545 ?
Cu2 K1 Cu2 136.62(3) 9_556 3_655 ?
S1 K1 Cu2 79.27(5) . 1_545 ?
S1 K1 Cu2 100.73(5) 1_455 11_456 ?
S1 K1 Cu2 79.27(5) 9_566 9_556 ?
S1 K1 Cu2 79.27(5) 1_455 1_545 ?
S1 K1 Cu2 100.73(5) 1_445 11_456 ?
S1 K1 Cu2 37.655(16) 9_566 11_456 ?
S1 K1 Cu2 37.655(16) 9_556 9_556 ?
S1 K1 Cu2 142.345(16) 9_566 1_545 ?
S1 K1 Cu2 142.345(16) 1_455 9_556 ?
S1 K1 Cu2 37.655(16) 1_445 1_545 ?
S1 K1 Cu2 79.27(5) 9_656 11_456 ?
S1 K1 Cu2 142.345(16) 9_566 3_655 ?
S1 K1 Cu2 142.345(16) 9_666 1_545 ?
S1 K1 Cu2 100.73(5) 9_656 3_655 ?
S1 K1 Cu2 100.73(5) 1_545 9_556 ?
S1 K1 Cu2 79.27(5) 1_455 3_655 ?
S1 K1 Cu2 79.27(5) 9_666 9_556 ?
S1 K1 Cu2 37.655(16) 1_545 3_655 ?
S1 K1 Cu2 100.73(5) 1_445 9_556 ?
S1 K1 Cu2 79.27(5) 1_445 3_655 ?
S1 K1 Cu2 37.655(16) 1_545 1_545 ?
S1 K1 Cu2 142.345(16) . 9_556 ?
S1 K1 Cu2 142.345(16) 1_545 11_456 ?
S1 K1 Cu2 37.655(16) 9_556 11_456 ?
S1 K1 Cu2 37.655(16) . 3_655 ?
S1 K1 Cu2 142.345(16) . 11_456 ?
S1 K1 Cu2 100.73(5) 9_556 1_545 ?
S1 K1 Cu2 79.27(5) 9_666 11_456 ?
S1 K1 Cu2 100.73(5) 9_666 3_655 ?
S1 K1 Cu2 37.655(16) 9_656 9_556 ?
S1 K1 Cu2 100.73(5) 9_656 1_545 ?
S1 K1 Cu2 142.345(16) 9_556 3_655 ?
S1 K1 S1 109.20(3) 9_666 1_455 ?
S1 K1 S1 69.99(6) 9_556 1_445 ?
S1 K1 S1 109.20(3) 9_656 1_445 ?
S1 K1 S1 69.99(6) . 9_666 ?
S1 K1 S1 180.0 9_666 1_445 ?
S1 K1 S1 109.20(3) 9_556 1_455 ?
S1 K1 S1 110.01(6) 9_556 9_666 ?
S1 K1 S1 180.0 9_656 1_455 ?
S1 K1 S1 110.01(6) . 1_445 ?
S1 K1 S1 180.00(2) 9_556 . ?
S1 K1 S1 109.20(3) 9_566 1_445 ?
S1 K1 S1 109.20(3) 9_556 1_545 ?
S1 K1 S1 69.99(6) 9_566 1_455 ?
S1 K1 S1 70.80(3) 1_545 1_445 ?
S1 K1 S1 110.01(6) 1_455 1_545 ?
S1 K1 S1 70.80(3) . 1_545 ?
S1 K1 S1 70.80(3) 9_666 9_566 ?
S1 K1 S1 109.20(3) . 9_566 ?
S1 K1 S1 109.20(3) . 9_656 ?
S1 K1 S1 109.20(3) 9_666 1_545 ?
S1 K1 S1 110.01(6) 9_566 9_656 ?
S1 K1 S1 70.80(3) 9_666 9_656 ?
S1 K1 S1 70.80(3) . 1_455 ?
S1 K1 S1 180.0 9_566 1_545 ?
S1 K1 S1 70.80(3) 9_556 9_656 ?
S1 K1 S1 70.80(3) 1_455 1_445 ?
S1 K1 S1 69.99(6) 9_656 1_545 ?
S1 K1 S1 70.80(3) 9_556 9_566 ?
Cu2 S1 Cu2 73.06(3) 3_665 1_655 ?
Cu2 S1 Cu2 73.06(3) 3_655 . ?
Cu2 S1 Cu2 73.06(3) 1_655 3_655 ?
Cu2 S1 Cu2 114.67(6) 1_655 . ?
Cu2 S1 Cu2 114.67(6) 3_665 3_655 ?
Cu2 S1 Cu2 73.06(3) 3_665 . ?
Cu2 S1 K1 142.862(13) 3_655 1_665 ?
Cu2 S1 K1 79.74(4) 3_655 1_655 ?
Cu2 S1 K1 142.862(13) 3_655 1_565 ?
Cu2 S1 K1 79.74(4) . 1_565 ?
Cu2 S1 K1 79.74(4) 3_665 1_565 ?
Cu2 S1 K1 142.862(13) 1_655 1_565 ?
Cu2 S1 K1 79.74(4) 1_655 1_655 ?
Cu2 S1 K1 142.862(13) 3_665 1_655 ?
Cu2 S1 K1 142.862(12) 1_655 . ?
Cu2 S1 K1 79.74(4) 1_655 1_665 ?
Cu2 S1 K1 79.74(4) 3_655 . ?
Cu2 S1 K1 142.862(13) . 1_655 ?
Cu2 S1 K1 79.74(4) 3_665 1_665 ?
Cu2 S1 K1 142.862(13) . 1_665 ?
Cu2 S1 K1 142.862(12) 3_665 . ?
Cu2 S1 K1 79.74(4) . . ?
K1 S1 K1 70.80(3) . 1_655 ?
K1 S1 K1 70.80(3) . 1_565 ?
K1 S1 K1 70.80(3) 1_665 1_655 ?
K1 S1 K1 110.01(6) . 1_665 ?
K1 S1 K1 70.80(3) 1_665 1_565 ?
K1 S1 K1 110.01(6) 1_655 1_565 ?
Te1 Cu1 Te1 180.0 1_665 . ?
Te1 Cu1 Te1 90.0 . 1_565 ?
Te1 Cu1 Te1 90.0 1_665 1_655 ?
Te1 Cu1 Te1 180.0 1_655 1_565 ?
Te1 Cu1 Te1 90.0 1_665 1_565 ?
Te1 Cu1 Te1 90.0 . 1_655 ?
Te1 Cu1 Cu2 60.150(18) 1_665 11_566 ?
Te1 Cu1 Cu2 60.150(18) 1_655 1_654 ?
Te1 Cu1 Cu2 119.850(17) 1_655 3_664 ?
Te1 Cu1 Cu2 119.850(17) . 1_654 ?
Te1 Cu1 Cu2 119.850(17) 1_655 9_566 ?
Te1 Cu1 Cu2 119.850(18) . 3_664 ?
Te1 Cu1 Cu2 60.150(18) 1_655 11_556 ?
Te1 Cu1 Cu2 119.850(18) . 11_566 ?
Te1 Cu1 Cu2 119.850(17) 1_665 9_566 ?
Te1 Cu1 Cu2 60.150(17) . 9_566 ?
Te1 Cu1 Cu2 60.150(17) 1_665 3_664 ?
Te1 Cu1 Cu2 119.850(18) 1_655 11_566 ?
Te1 Cu1 Cu2 119.850(17) 1_665 11_556 ?
Te1 Cu1 Cu2 60.150(17) . 11_556 ?
Te1 Cu1 Cu2 119.850(18) 1_565 3_654 ?
Te1 Cu1 Cu2 60.150(18) 1_565 11_566 ?
Te1 Cu1 Cu2 119.850(18) 1_665 3_654 ?
Te1 Cu1 Cu2 119.850(17) 1_565 1_654 ?
Te1 Cu1 Cu2 60.150(18) . 3_654 ?
Te1 Cu1 Cu2 119.850(18) 1_665 1_554 ?
Te1 Cu1 Cu2 60.150(17) 1_655 3_654 ?
Te1 Cu1 Cu2 60.150(18) 1_565 9_566 ?
Te1 Cu1 Cu2 60.150(18) 1_665 9_666 ?
Te1 Cu1 Cu2 60.150(18) . 1_554 ?
Te1 Cu1 Cu2 119.850(18) . 9_666 ?
Te1 Cu1 Cu2 60.150(17) 1_565 3_664 ?
Te1 Cu1 Cu2 60.150(17) 1_655 9_666 ?
Te1 Cu1 Cu2 119.850(17) 1_655 1_554 ?
Te1 Cu1 Cu2 60.150(17) 1_665 1_654 ?
Te1 Cu1 Cu2 119.850(17) 1_565 11_556 ?
Te1 Cu1 Cu2 60.150(17) 1_565 1_554 ?
Te1 Cu1 Cu2 119.850(17) 1_565 9_666 ?
Cu2 Cu1 Cu2 120.30(4) 3_654 9_666 ?
Cu2 Cu1 Cu2 89.48(6) 1_554 1_654 ?
Cu2 Cu1 Cu2 120.30(4) 1_654 11_556 ?
Cu2 Cu1 Cu2 120.30(4) 9_566 3_664 ?
Cu2 Cu1 Cu2 89.48(6) 11_566 11_556 ?
Cu2 Cu1 Cu2 59.70(4) 9_666 11_556 ?
Cu2 Cu1 Cu2 59.70(4) 1_654 3_664 ?
Cu2 Cu1 Cu2 120.30(4) 11_566 1_554 ?
Cu2 Cu1 Cu2 90.52(6) 9_666 1_654 ?
Cu2 Cu1 Cu2 59.70(4) 11_566 9_666 ?
Cu2 Cu1 Cu2 90.52(6) 3_654 11_556 ?
Cu2 Cu1 Cu2 59.70(4) 11_566 9_566 ?
Cu2 Cu1 Cu2 180.000(10) 1_554 9_666 ?
Cu2 Cu1 Cu2 120.30(4) 9_666 3_664 ?
Cu2 Cu1 Cu2 180.000(10) 3_664 11_556 ?
Cu2 Cu1 Cu2 90.52(6) 1_554 9_566 ?
Cu2 Cu1 Cu2 180.000(10) 11_566 3_654 ?
Cu2 Cu1 Cu2 59.70(4) 3_654 1_654 ?
Cu2 Cu1 Cu2 59.70(4) 1_554 3_654 ?
Cu2 Cu1 Cu2 120.30(4) 3_654 9_566 ?
Cu2 Cu1 Cu2 120.30(4) 11_566 1_654 ?
Cu2 Cu1 Cu2 120.30(4) 1_554 11_556 ?
Cu2 Cu1 Cu2 90.52(6) 11_566 3_664 ?
Cu2 Cu1 Cu2 89.48(6) 9_666 9_566 ?
Cu2 Cu1 Cu2 59.70(4) 1_554 3_664 ?
Cu2 Cu1 Cu2 59.70(4) 9_566 11_556 ?
Cu2 Cu1 Cu2 89.48(6) 3_654 3_664 ?
Cu2 Cu1 Cu2 180.0 1_654 9_566 ?
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
Te1 Cu2 2.7627(15) 1_544 ?
Te1 Cu2 2.7627(15) 3_654 ?
Te1 Cu2 2.7627(15) 1_554 ?
Te1 Cu2 2.7627(15) 11_456 ?
Te1 Cu2 2.7627(15) 3_554 ?
Te1 Cu2 2.7627(15) 9_556 ?
Te1 Cu2 2.7627(15) 9_566 ?
Te1 Cu2 2.7627(15) 11_556 ?
Te1 Cu1 2.750(2) 1_445 ?
Te1 Cu1 2.750(2) 1_455 ?
Te1 Cu1 2.750(2) 1_545 ?
Te1 Cu1 2.750(2) . ?
Cu2 Te1 2.7627(15) 1_556 ?
Cu2 Te1 2.7627(15) 1_566 ?
Cu2 Cu2 2.750(2) 3_565 ?
Cu2 Cu2 2.750(2) 3_665 ?
Cu2 Cu2 2.750(2) 3 ?
Cu2 Cu2 2.750(2) 3_655 ?
Cu2 K1 3.721(2) 1_565 ?
Cu2 K1 3.721(2) . ?
Cu2 S1 2.3101(14) . ?
Cu2 S1 2.3101(14) 1_455 ?
Cu2 Cu1 2.7627(15) 1_456 ?
Cu2 Cu1 2.7627(15) 1_556 ?
K1 Cu2 3.721(2) 11_456 ?
K1 Cu2 3.721(2) 9_556 ?
K1 Cu2 3.721(2) 3_655 ?
K1 Cu2 3.721(2) 1_545 ?
K1 S1 3.3572(19) 1_455 ?
K1 S1 3.3572(19) 1_445 ?
K1 S1 3.3572(19) 9_666 ?
K1 S1 3.3572(19) 9_656 ?
K1 S1 3.3572(19) . ?
K1 S1 3.3572(19) 9_556 ?
K1 S1 3.3572(19) 1_545 ?
K1 S1 3.3572(19) 9_566 ?
S1 Cu2 2.3100(14) 3_665 ?
S1 Cu2 2.3100(14) 1_655 ?
S1 Cu2 2.3100(14) 3_655 ?
S1 K1 3.3572(19) 1_655 ?
S1 K1 3.3572(19) 1_665 ?
S1 K1 3.3572(19) 1_565 ?
Cu1 Te1 2.750(2) 1_665 ?
Cu1 Te1 2.750(2) 1_655 ?
Cu1 Te1 2.750(2) 1_565 ?
Cu1 Cu2 2.7627(15) 1_554 ?
Cu1 Cu2 2.7627(15) 9_666 ?
Cu1 Cu2 2.7627(15) 3_654 ?
Cu1 Cu2 2.7627(15) 9_566 ?
Cu1 Cu2 2.7627(15) 11_566 ?
Cu1 Cu2 2.7627(15) 11_556 ?
Cu1 Cu2 2.7627(15) 1_654 ?
Cu1 Cu2 2.7627(15) 3_664 ?
