#------------------------------------------------------------------------------
#$Date: 2020-11-19 01:20:30 +0200 (Thu, 19 Nov 2020) $
#$Revision: 259173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/37/4003706.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_4003706
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(Cu2.12 Rb0.5 S Te0.5)'
_chemical_formula_sum            'Cu4.23 Rb S2 Te'
_chemical_formula_weight         545.96
_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                   3.9063(2)
_cell_length_b                   3.9063(2)
_cell_length_c                   10.4360(9)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      40.042
_cell_measurement_theta_min      3.905
_cell_volume                     159.245(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_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      299.19
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4060
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.163
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    26.522
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.4620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0951 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.6176. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.693
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0071(13)
_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   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0173
_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)+0.2668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                333
_reflns_number_total             365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c03620_si_004.cif
_cod_data_source_block           rbcu4tes2_2
_cod_original_cell_volume        159.24(2)
_cod_database_code               4003706
_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
Cu1 Cu 1.0000 0.0000 1.0000 0.0214(9) Uani 0.232(4) 16 d S T P . .
Cu2 Cu 0.5000 0.0000 0.81298(4) 0.02041(9) Uani 1 4 d S T P . .
Rb1 Rb -0.5000 -0.5000 0.5000 0.01818(11) Uani 1 16 d S T P . .
S1 S 0.0000 0.0000 0.69558(8) 0.01227(15) Uani 1 8 d S T P . .
Te1 Te 1.5000 0.5000 1.0000 0.01450(8) 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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 Cu1 Cu2 180.0 11_667 3_645 ?
Cu2 Cu1 Cu2 119.976(8) 9_757 3_655 ?
Cu2 Cu1 Cu2 89.959(13) 9_657 . ?
Cu2 Cu1 Cu2 90.041(13) 3_645 3_655 ?
Cu2 Cu1 Cu2 119.976(8) 11_667 . ?
Cu2 Cu1 Cu2 119.976(8) 11_657 . ?
Cu2 Cu1 Cu2 89.959(13) 11_667 3_655 ?
Cu2 Cu1 Cu2 60.024(8) 11_667 9_757 ?
Cu2 Cu1 Cu2 119.976(7) 9_657 3_655 ?
Cu2 Cu1 Cu2 60.024(8) 1_655 3_655 ?
Cu2 Cu1 Cu2 180.0 9_757 . ?
Cu2 Cu1 Cu2 119.976(8) 3_645 9_757 ?
Cu2 Cu1 Cu2 119.976(7) 11_657 1_655 ?
Cu2 Cu1 Cu2 180.0 9_657 1_655 ?
Cu2 Cu1 Cu2 119.976(8) 3_645 9_657 ?
Cu2 Cu1 Cu2 90.041(13) 11_667 11_657 ?
Cu2 Cu1 Cu2 90.041(13) 9_757 9_657 ?
Cu2 Cu1 Cu2 180.0 11_657 3_655 ?
Cu2 Cu1 Cu2 60.024(8) 11_657 9_657 ?
Cu2 Cu1 Cu2 89.959(13) 3_645 11_657 ?
Cu2 Cu1 Cu2 119.976(8) 11_667 1_655 ?
Cu2 Cu1 Cu2 60.024(8) 3_645 . ?
Cu2 Cu1 Cu2 60.024(8) 3_645 1_655 ?
Cu2 Cu1 Cu2 60.024(8) 9_757 11_657 ?
Cu2 Cu1 Cu2 89.959(13) 9_757 1_655 ?
Cu2 Cu1 Cu2 90.041(13) 1_655 . ?
Cu2 Cu1 Cu2 60.024(8) 11_667 9_657 ?
Cu2 Cu1 Cu2 60.024(8) 3_655 . ?
Cu2 Cu1 Te1 120.012(4) 11_667 1_445 ?
Cu2 Cu1 Te1 120.012(4) 3_645 . ?
Cu2 Cu1 Te1 59.988(4) 1_655 . ?
Cu2 Cu1 Te1 59.988(4) 11_667 . ?
Cu2 Cu1 Te1 120.012(4) 11_657 . ?
Cu2 Cu1 Te1 59.988(4) 3_645 1_545 ?
Cu2 Cu1 Te1 59.988(4) . 1_445 ?
Cu2 Cu1 Te1 120.012(4) . 1_545 ?
Cu2 Cu1 Te1 59.988(4) 9_757 . ?
Cu2 Cu1 Te1 120.012(4) 1_655 1_455 ?
Cu2 Cu1 Te1 120.012(4) 9_657 . ?
Cu2 Cu1 Te1 120.012(4) 9_757 1_445 ?
Cu2 Cu1 Te1 59.988(4) 3_655 . ?
Cu2 Cu1 Te1 120.012(4) . . ?
Cu2 Cu1 Te1 120.012(4) 9_757 1_455 ?
Cu2 Cu1 Te1 59.988(4) 11_657 1_445 ?
Cu2 Cu1 Te1 59.988(4) 9_657 1_455 ?
Cu2 Cu1 Te1 120.012(4) 11_657 1_455 ?
Cu2 Cu1 Te1 59.988(4) 3_655 1_455 ?
Cu2 Cu1 Te1 59.988(4) 9_657 1_445 ?
Cu2 Cu1 Te1 120.012(4) 11_667 1_545 ?
Cu2 Cu1 Te1 59.988(4) . 1_455 ?
Cu2 Cu1 Te1 59.988(4) 9_757 1_545 ?
Cu2 Cu1 Te1 120.012(4) 1_655 1_445 ?
Cu2 Cu1 Te1 120.012(4) 9_657 1_545 ?
Cu2 Cu1 Te1 59.988(4) 11_657 1_545 ?
Cu2 Cu1 Te1 120.012(4) 3_655 1_545 ?
Cu2 Cu1 Te1 120.012(4) 3_655 1_445 ?
Cu2 Cu1 Te1 59.988(4) 3_645 1_445 ?
Cu2 Cu1 Te1 59.988(4) 1_655 1_545 ?
Cu2 Cu1 Te1 120.012(4) 3_645 1_455 ?
Cu2 Cu1 Te1 59.988(4) 11_667 1_455 ?
Te1 Cu1 Te1 180.0 1_445 . ?
Te1 Cu1 Te1 180.0 1_455 1_545 ?
Te1 Cu1 Te1 90.0 1_445 1_455 ?
Te1 Cu1 Te1 90.0 . 1_545 ?
Te1 Cu1 Te1 90.0 . 1_455 ?
Te1 Cu1 Te1 90.0 1_445 1_545 ?
Cu1 Cu2 Cu1 90.041(13) . 1_455 ?
Cu1 Cu2 Cu2 120.012(4) . 3_545 ?
Cu1 Cu2 Cu2 120.012(4) . 3 ?
Cu1 Cu2 Cu2 120.012(4) 1_455 3_645 ?
Cu1 Cu2 Cu2 59.988(4) . 3_645 ?
Cu1 Cu2 Cu2 120.012(4) 1_455 3_655 ?
Cu1 Cu2 Cu2 59.988(4) 1_455 3 ?
Cu1 Cu2 Cu2 59.988(4) 1_455 3_545 ?
Cu1 Cu2 Cu2 59.988(4) . 3_655 ?
Cu1 Cu2 Rb1 127.349(5) 1_455 1_655 ?
Cu1 Cu2 Rb1 127.349(5) . 1_665 ?
Cu1 Cu2 Rb1 127.349(5) 1_455 1_665 ?
Cu1 Cu2 Rb1 127.349(5) . 1_655 ?
Cu1 Cu2 Te1 60.024(8) 1_455 1_445 ?
Cu1 Cu2 Te1 60.024(8) . 1_445 ?
Cu2 Cu2 Cu2 90.0 3_655 3 ?
Cu2 Cu2 Cu2 180.0 3_645 3 ?
Cu2 Cu2 Cu2 90.0 3_545 3 ?
Cu2 Cu2 Cu2 90.0 3_545 3_645 ?
Cu2 Cu2 Cu2 180.0 3_545 3_655 ?
Cu2 Cu2 Cu2 90.0 3_655 3_645 ?
Cu2 Cu2 Rb1 68.722(2) 3_545 1_655 ?
Cu2 Cu2 Rb1 68.722(3) 3_655 1_665 ?
Cu2 Cu2 Rb1 111.279(2) 3 1_655 ?
Cu2 Cu2 Rb1 111.279(2) 3_545 1_665 ?
Cu2 Cu2 Rb1 68.722(3) 3 1_665 ?
Cu2 Cu2 Rb1 111.279(3) 3_645 1_665 ?
Cu2 Cu2 Rb1 111.279(2) 3_655 1_655 ?
Cu2 Cu2 Rb1 68.722(3) 3_645 1_655 ?
Rb1 Cu2 Rb1 61.757(8) 1_655 1_665 ?
S1 Cu2 Cu1 167.12(2) . . ?
S1 Cu2 Cu1 77.080(19) . 1_455 ?
S1 Cu2 Cu1 77.080(19) 1_655 . ?
S1 Cu2 Cu1 167.12(2) 1_655 1_455 ?
S1 Cu2 Cu2 126.799(10) . 3_645 ?
S1 Cu2 Cu2 126.799(10) 1_655 3 ?
S1 Cu2 Cu2 53.201(10) . 3_545 ?
S1 Cu2 Cu2 53.201(10) . 3 ?
S1 Cu2 Cu2 126.799(10) 1_655 3_545 ?
S1 Cu2 Cu2 126.799(10) . 3_655 ?
S1 Cu2 Cu2 53.201(10) 1_655 3_645 ?
S1 Cu2 Cu2 53.201(10) 1_655 3_655 ?
S1 Cu2 Rb1 62.866(17) 1_655 1_665 ?
S1 Cu2 Rb1 62.866(17) . 1_665 ?
S1 Cu2 Rb1 62.866(17) . 1_655 ?
S1 Cu2 Rb1 62.866(17) 1_655 1_655 ?
S1 Cu2 S1 115.80(4) . 1_655 ?
S1 Cu2 Te1 112.063(13) 1_655 1_455 ?
S1 Cu2 Te1 112.063(13) . 1_445 ?
S1 Cu2 Te1 112.063(13) . 1_455 ?
S1 Cu2 Te1 112.063(13) 1_655 1_445 ?
Te1 Cu2 Cu1 60.024(7) 1_455 . ?
Te1 Cu2 Cu1 60.024(8) 1_455 1_455 ?
Te1 Cu2 Cu2 120.012(4) 1_445 3 ?
Te1 Cu2 Cu2 120.012(4) 1_445 3_655 ?
Te1 Cu2 Cu2 120.012(4) 1_455 3_645 ?
Te1 Cu2 Cu2 59.988(4) 1_455 3 ?
Te1 Cu2 Cu2 120.012(4) 1_455 3_545 ?
Te1 Cu2 Cu2 59.988(4) 1_445 3_645 ?
Te1 Cu2 Cu2 59.988(4) 1_445 3_545 ?
Te1 Cu2 Cu2 59.988(4) 1_455 3_655 ?
Te1 Cu2 Rb1 104.101(6) 1_445 1_655 ?
Te1 Cu2 Rb1 104.101(6) 1_455 1_665 ?
Te1 Cu2 Rb1 165.858(9) 1_445 1_665 ?
Te1 Cu2 Rb1 165.858(9) 1_455 1_655 ?
Te1 Cu2 Te1 90.041(13) 1_455 1_445 ?
Cu2 Rb1 Cu2 42.557(5) 9_546 11_456 ?
Cu2 Rb1 Cu2 42.557(5) 1_455 3_545 ?
Cu2 Rb1 Cu2 137.443(5) 1_455 11_456 ?
Cu2 Rb1 Cu2 180.0 3_545 11_456 ?
Cu2 Rb1 Cu2 137.443(5) 3_545 9_546 ?
Cu2 Rb1 Cu2 180.0 1_455 9_546 ?
S1 Rb1 Cu2 36.687(10) 9_456 11_456 ?
S1 Rb1 Cu2 77.398(12) 9_456 9_546 ?
S1 Rb1 Cu2 77.398(12) 9_556 9_546 ?
S1 Rb1 Cu2 143.313(10) 9_446 3_545 ?
S1 Rb1 Cu2 143.313(10) 1_455 9_546 ?
S1 Rb1 Cu2 36.687(9) . 1_455 ?
S1 Rb1 Cu2 102.602(12) 1_445 11_456 ?
S1 Rb1 Cu2 77.398(12) 1_445 1_455 ?
S1 Rb1 Cu2 102.602(12) 9_456 1_455 ?
S1 Rb1 Cu2 143.313(10) 9_456 3_545 ?
S1 Rb1 Cu2 36.687(9) 9_446 9_546 ?
S1 Rb1 Cu2 102.602(12) 1_445 9_546 ?
S1 Rb1 Cu2 102.602(12) 9_556 3_545 ?
S1 Rb1 Cu2 77.398(12) 9_556 11_456 ?
S1 Rb1 Cu2 143.313(10) 9_546 1_455 ?
S1 Rb1 Cu2 77.398(12) 9_546 11_456 ?
S1 Rb1 Cu2 102.602(12) 1_545 9_546 ?
S1 Rb1 Cu2 102.602(12) 9_546 3_545 ?
S1 Rb1 Cu2 36.687(10) 1_455 1_455 ?
S1 Rb1 Cu2 77.398(12) 1_455 3_545 ?
S1 Rb1 Cu2 77.398(12) 1_445 3_545 ?
S1 Rb1 Cu2 36.687(10) 1_545 3_545 ?
S1 Rb1 Cu2 36.687(10) 9_546 9_546 ?
S1 Rb1 Cu2 36.687(9) 9_446 11_456 ?
S1 Rb1 Cu2 102.602(12) 9_556 1_455 ?
S1 Rb1 Cu2 143.313(10) 9_446 1_455 ?
S1 Rb1 Cu2 143.313(9) . 9_546 ?
S1 Rb1 Cu2 143.313(10) 1_545 11_456 ?
S1 Rb1 Cu2 102.602(12) 1_455 11_456 ?
S1 Rb1 Cu2 143.313(9) . 11_456 ?
S1 Rb1 Cu2 36.687(9) . 3_545 ?
S1 Rb1 Cu2 77.398(12) 1_545 1_455 ?
S1 Rb1 S1 110.681(12) 9_546 . ?
S1 Rb1 S1 69.319(12) 9_446 9_456 ?
S1 Rb1 S1 180.0 9_556 1_445 ?
S1 Rb1 S1 107.08(2) 9_446 9_556 ?
S1 Rb1 S1 107.08(2) . 1_445 ?
S1 Rb1 S1 69.319(12) 9_446 9_546 ?
S1 Rb1 S1 107.08(2) 1_455 1_545 ?
S1 Rb1 S1 69.319(12) 1_455 . ?
S1 Rb1 S1 72.92(2) 9_456 1_455 ?
S1 Rb1 S1 180.00(2) 9_446 . ?
S1 Rb1 S1 110.681(12) 9_446 1_545 ?
S1 Rb1 S1 69.319(12) 1_545 . ?
S1 Rb1 S1 110.681(12) 1_455 9_556 ?
S1 Rb1 S1 72.92(2) 9_546 1_545 ?
S1 Rb1 S1 107.08(2) 9_456 9_546 ?
S1 Rb1 S1 72.92(2) 9_556 . ?
S1 Rb1 S1 110.681(12) 1_545 9_556 ?
S1 Rb1 S1 69.319(12) 9_546 9_556 ?
S1 Rb1 S1 110.681(12) 9_456 . ?
S1 Rb1 S1 72.92(2) 9_446 1_445 ?
S1 Rb1 S1 69.319(12) 1_455 1_445 ?
S1 Rb1 S1 180.00(2) 9_546 1_455 ?
S1 Rb1 S1 69.319(12) 1_545 1_445 ?
S1 Rb1 S1 110.681(12) 9_456 1_445 ?
S1 Rb1 S1 110.681(12) 9_446 1_455 ?
S1 Rb1 S1 180.0 9_456 1_545 ?
S1 Rb1 S1 110.681(12) 9_546 1_445 ?
S1 Rb1 S1 69.319(12) 9_456 9_556 ?
Cu2 S1 Cu2 73.597(19) . 3 ?
Cu2 S1 Cu2 73.597(19) 3_545 1_455 ?
Cu2 S1 Cu2 115.80(4) 3 3_545 ?
Cu2 S1 Cu2 73.597(19) 3 1_455 ?
Cu2 S1 Cu2 73.597(19) . 3_545 ?
Cu2 S1 Cu2 115.80(4) . 1_455 ?
Cu2 S1 Rb1 142.897(6) 3_545 1_565 ?
Cu2 S1 Rb1 80.448(10) 3_545 1_655 ?
Cu2 S1 Rb1 142.897(6) 3_545 1_665 ?
Cu2 S1 Rb1 142.897(6) 1_455 1_665 ?
Cu2 S1 Rb1 80.447(10) . 1_665 ?
Cu2 S1 Rb1 80.448(10) 3 1_665 ?
Cu2 S1 Rb1 142.897(6) 3 1_655 ?
Cu2 S1 Rb1 80.447(10) . 1_655 ?
Cu2 S1 Rb1 142.897(6) 3 . ?
Cu2 S1 Rb1 80.448(10) 3 1_565 ?
Cu2 S1 Rb1 80.448(10) 3_545 . ?
Cu2 S1 Rb1 142.897(6) 1_455 1_655 ?
Cu2 S1 Rb1 142.897(6) . 1_565 ?
Cu2 S1 Rb1 80.448(10) 1_455 1_565 ?
Cu2 S1 Rb1 142.897(6) . . ?
Cu2 S1 Rb1 80.448(10) 1_455 . ?
Rb1 S1 Rb1 69.318(12) . 1_655 ?
Rb1 S1 Rb1 107.08(2) . 1_665 ?
Rb1 S1 Rb1 107.08(2) 1_565 1_655 ?
Rb1 S1 Rb1 69.318(12) . 1_565 ?
Rb1 S1 Rb1 69.319(12) 1_565 1_665 ?
Rb1 S1 Rb1 69.319(12) 1_655 1_665 ?
Cu1 Te1 Cu1 90.0 1_665 1_565 ?
Cu1 Te1 Cu1 180.0 1_655 1_565 ?
Cu1 Te1 Cu1 180.0 . 1_665 ?
Cu1 Te1 Cu1 90.0 . 1_565 ?
Cu1 Te1 Cu1 90.0 1_665 1_655 ?
Cu1 Te1 Cu1 90.0 . 1_655 ?
Cu2 Te1 Cu1 120.012(4) 11_767 . ?
Cu2 Te1 Cu1 120.012(4) 9_767 1_655 ?
Cu2 Te1 Cu1 59.988(4) 9_767 1_565 ?
Cu2 Te1 Cu1 120.012(4) 3_655 1_655 ?
Cu2 Te1 Cu1 120.012(4) 1_665 1_655 ?
Cu2 Te1 Cu1 59.988(4) 3_655 1_565 ?
Cu2 Te1 Cu1 59.988(4) 1_665 1_565 ?
Cu2 Te1 Cu1 59.988(4) 3_655 . ?
Cu2 Te1 Cu1 120.012(4) 11_667 1_655 ?
Cu2 Te1 Cu1 59.988(4) 3_755 1_655 ?
Cu2 Te1 Cu1 120.012(4) 11_767 1_565 ?
Cu2 Te1 Cu1 120.012(4) 9_767 . ?
Cu2 Te1 Cu1 59.988(4) 11_667 1_565 ?
Cu2 Te1 Cu1 120.012(4) 3_755 1_565 ?
Cu2 Te1 Cu1 59.988(4) 9_757 . ?
Cu2 Te1 Cu1 59.988(4) 1_655 . ?
Cu2 Te1 Cu1 120.012(4) 3_655 1_665 ?
Cu2 Te1 Cu1 59.988(4) 1_655 1_655 ?
Cu2 Te1 Cu1 59.988(4) 9_767 1_665 ?
Cu2 Te1 Cu1 59.988(4) 11_667 . ?
Cu2 Te1 Cu1 120.012(4) 1_655 1_665 ?
Cu2 Te1 Cu1 59.988(4) 9_757 1_655 ?
Cu2 Te1 Cu1 120.012(4) 11_667 1_665 ?
Cu2 Te1 Cu1 120.012(4) 3_755 . ?
Cu2 Te1 Cu1 59.988(4) 3_755 1_665 ?
Cu2 Te1 Cu1 120.012(4) 1_655 1_565 ?
Cu2 Te1 Cu1 59.988(4) 1_665 1_665 ?
Cu2 Te1 Cu1 120.012(4) 1_665 . ?
Cu2 Te1 Cu1 59.988(4) 11_767 1_655 ?
Cu2 Te1 Cu1 120.012(4) 9_757 1_565 ?
Cu2 Te1 Cu1 59.988(4) 11_767 1_665 ?
Cu2 Te1 Cu1 120.012(4) 9_757 1_665 ?
Cu2 Te1 Cu2 119.976(8) 11_767 1_665 ?
Cu2 Te1 Cu2 89.959(13) 3_655 11_667 ?
Cu2 Te1 Cu2 60.024(8) 3_655 1_655 ?
Cu2 Te1 Cu2 119.976(8) 11_767 1_655 ?
Cu2 Te1 Cu2 90.041(13) 3_655 3_755 ?
Cu2 Te1 Cu2 60.024(8) 1_655 3_755 ?
Cu2 Te1 Cu2 119.976(8) 3_655 9_767 ?
Cu2 Te1 Cu2 60.024(8) 3_655 1_665 ?
Cu2 Te1 Cu2 119.976(8) 1_655 11_667 ?
Cu2 Te1 Cu2 89.959(13) 11_767 3_755 ?
Cu2 Te1 Cu2 180.0 9_767 1_655 ?
Cu2 Te1 Cu2 89.959(13) 9_767 1_665 ?
Cu2 Te1 Cu2 180.0 1_665 9_757 ?
Cu2 Te1 Cu2 90.041(13) 11_767 11_667 ?
Cu2 Te1 Cu2 60.024(8) 11_767 9_757 ?
Cu2 Te1 Cu2 180.0 11_767 3_655 ?
Cu2 Te1 Cu2 119.976(8) 3_655 9_757 ?
Cu2 Te1 Cu2 60.024(8) 9_767 11_667 ?
Cu2 Te1 Cu2 90.041(13) 9_767 9_757 ?
Cu2 Te1 Cu2 119.976(7) 11_667 1_665 ?
Cu2 Te1 Cu2 89.959(13) 1_655 9_757 ?
Cu2 Te1 Cu2 119.976(8) 9_767 3_755 ?
Cu2 Te1 Cu2 60.024(8) 11_667 9_757 ?
Cu2 Te1 Cu2 60.024(8) 3_755 1_665 ?
Cu2 Te1 Cu2 119.976(7) 3_755 9_757 ?
Cu2 Te1 Cu2 180.0 11_667 3_755 ?
Cu2 Te1 Cu2 90.041(13) 1_655 1_665 ?
Cu2 Te1 Cu2 60.024(8) 11_767 9_767 ?
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
Cu1 Cu2 2.7612(3) 11_667 ?
Cu1 Cu2 2.7612(3) 3_655 ?
Cu1 Cu2 2.7612(3) 1_655 ?
Cu1 Cu2 2.7612(3) 9_657 ?
Cu1 Cu2 2.7612(3) 11_657 ?
Cu1 Cu2 2.7612(3) . ?
Cu1 Cu2 2.7612(3) 3_645 ?
Cu1 Cu2 2.7612(3) 9_757 ?
Cu1 Te1 2.76217(14) 1_445 ?
Cu1 Te1 2.76217(14) . ?
Cu1 Te1 2.76217(14) 1_455 ?
Cu1 Te1 2.76217(14) 1_545 ?
Cu2 Cu1 2.7612(3) 1_455 ?
Cu2 Cu2 2.76217(14) 3_645 ?
Cu2 Cu2 2.76217(14) 3_655 ?
Cu2 Cu2 2.76217(14) 3 ?
Cu2 Cu2 2.76217(14) 3_545 ?
Cu2 Rb1 3.8057(4) 1_655 ?
Cu2 Rb1 3.8057(4) 1_665 ?
Cu2 S1 2.3056(5) . ?
Cu2 S1 2.3056(5) 1_655 ?
Cu2 Te1 2.7612(3) 1_455 ?
Cu2 Te1 2.7612(3) 1_445 ?
Rb1 Cu2 3.8057(4) 9_546 ?
Rb1 Cu2 3.8057(4) 11_456 ?
Rb1 Cu2 3.8057(4) 3_545 ?
Rb1 Cu2 3.8057(4) 1_455 ?
Rb1 S1 3.4344(5) 9_456 ?
Rb1 S1 3.4344(5) 1_455 ?
Rb1 S1 3.4344(5) 9_546 ?
Rb1 S1 3.4344(5) 1_445 ?
Rb1 S1 3.4344(5) 9_556 ?
Rb1 S1 3.4344(5) 1_545 ?
Rb1 S1 3.4344(5) 9_446 ?
Rb1 S1 3.4344(5) . ?
S1 Cu2 2.3056(5) 3 ?
S1 Cu2 2.3056(5) 3_545 ?
S1 Cu2 2.3056(5) 1_455 ?
S1 Rb1 3.4344(5) 1_655 ?
S1 Rb1 3.4344(5) 1_565 ?
S1 Rb1 3.4344(5) 1_665 ?
Te1 Cu1 2.76217(14) 1_665 ?
Te1 Cu1 2.76217(13) 1_565 ?
Te1 Cu1 2.76217(14) 1_655 ?
Te1 Cu2 2.7612(3) 11_667 ?
Te1 Cu2 2.7612(3) 9_767 ?
Te1 Cu2 2.7612(3) 3_755 ?
Te1 Cu2 2.7612(3) 11_767 ?
Te1 Cu2 2.7612(3) 1_655 ?
Te1 Cu2 2.7612(3) 3_655 ?
Te1 Cu2 2.7612(3) 9_757 ?
Te1 Cu2 2.7612(3) 1_665 ?
