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#$Date: 2020-04-04 07:13:24 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134372.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_4134372
loop_
_publ_author_name
'Ma, Ni'
'Li, Yan-Yan'
'Chen, Ling'
'Wu, Li-Ming'
_publ_section_title
;
 α-CsCu₅Se₃: Discovery of a Low-Cost Bulk Selenide
 with High Thermoelectric Performance.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5293
_journal_page_last               5303
_journal_paper_doi               10.1021/jacs.0c00062
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'Cs Cu5 Se3'
_chemical_formula_weight         687.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2381(11)
_cell_length_b                   13.2381(11)
_cell_length_c                   4.0646(3)
_cell_measurement_reflns_used    2012
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      3.08
_cell_volume                     712.31(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.457
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    34.934
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.411
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   0.7842
_exptl_transmission_factor_min   0.6231
_refine_diff_density_max         3.317
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0653
_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)+(0.0074P)²+70.4191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                455
_reflns_number_total             553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00062_si_003.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 4134372--4134374.cif.'
_cod_original_cell_volume        712.31(13)
_cod_database_code               4134372
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'x, y, -z'
'-y-1/2, x-1/2, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'x-1/2, -y-1/2, z-1/2'
'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 0.11100(10) 0.11100(10) 0.0000 0.0095(4) Uani 1 4 d S T P . .
Cu1 Cu 0.4200(2) 0.2086(2) 0.0000 0.0220(7) Uani 1 2 d S T P . .
Cu2 Cu 0.01602(19) 0.3958(2) 0.0000 0.0121(6) Uani 1 2 d S T P . .
Cu3 Cu -0.1843(2) 0.1843(2) 0.0000 0.0338(13) Uani 1 4 d S T P . .
Se1 Se 0.10996(15) 0.33407(15) -0.5000 0.0079(5) Uani 1 2 d S T P . .
Se2 Se 0.38411(15) 0.38411(15) 0.0000 0.0077(6) Uani 1 4 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'
Se Se -0.0929 2.2259 '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
Se1 Cs1 Se1 71.64(6) 6 1_556 ?
Se1 Cs1 Se1 69.07(4) 6 6_554 ?
Se1 Cs1 Se1 109.13(7) 1_556 6_554 ?
Se1 Cs1 Se1 109.13(7) 6 . ?
Se1 Cs1 Se1 69.07(4) 1_556 . ?
Se1 Cs1 Se1 71.64(6) 6_554 . ?
Se1 Cs1 Se2 179.08(5) 6 10_565 ?
Se1 Cs1 Se2 107.44(4) 1_556 10_565 ?
Se1 Cs1 Se2 111.38(3) 6_554 10_565 ?
Se1 Cs1 Se2 70.39(3) . 10_565 ?
Se1 Cs1 Se2 107.44(4) 6 2_544 ?
Se1 Cs1 Se2 179.08(5) 1_556 2_544 ?
Se1 Cs1 Se2 70.39(3) 6_554 2_544 ?
Se1 Cs1 Se2 111.38(3) . 2_544 ?
Se2 Cs1 Se2 73.48(7) 10_565 2_544 ?
Se1 Cs1 Se2 111.38(3) 6 10_566 ?
Se1 Cs1 Se2 70.39(3) 1_556 10_566 ?
Se1 Cs1 Se2 179.08(5) 6_554 10_566 ?
Se1 Cs1 Se2 107.44(4) . 10_566 ?
Se2 Cs1 Se2 68.15(4) 10_565 10_566 ?
Se2 Cs1 Se2 110.09(6) 2_544 10_566 ?
Se1 Cs1 Se2 70.39(3) 6 2_545 ?
Se1 Cs1 Se2 111.38(3) 1_556 2_545 ?
Se1 Cs1 Se2 107.44(4) 6_554 2_545 ?
Se1 Cs1 Se2 179.08(5) . 2_545 ?
Se2 Cs1 Se2 110.09(6) 10_565 2_545 ?
Se2 Cs1 Se2 68.15(4) 2_544 2_545 ?
Se2 Cs1 Se2 73.48(7) 10_566 2_545 ?
Se1 Cs1 Cu2 105.32(6) 6 . ?
Se1 Cs1 Cu2 38.49(3) 1_556 . ?
Se1 Cs1 Cu2 105.32(6) 6_554 . ?
Se1 Cs1 Cu2 38.49(3) . . ?
Se2 Cs1 Cu2 73.81(5) 10_565 . ?
Se2 Cs1 Cu2 142.30(3) 2_544 . ?
Se2 Cs1 Cu2 73.81(5) 10_566 . ?
Se2 Cs1 Cu2 142.30(3) 2_545 . ?
Se1 Cs1 Cu2 38.49(3) 6 6 ?
Se1 Cs1 Cu2 105.32(6) 1_556 6 ?
Se1 Cs1 Cu2 38.49(3) 6_554 6 ?
Se1 Cs1 Cu2 105.32(6) . 6 ?
Se2 Cs1 Cu2 142.30(3) 10_565 6 ?
Se2 Cs1 Cu2 73.81(5) 2_544 6 ?
Se2 Cs1 Cu2 142.30(3) 10_566 6 ?
Se2 Cs1 Cu2 73.81(4) 2_545 6 ?
Cu2 Cs1 Cu2 126.88(9) . 6 ?
Se1 Cs1 Cu1 78.18(4) 6 2_544 ?
Se1 Cs1 Cu1 143.64(7) 1_556 2_544 ?
Se1 Cs1 Cu1 39.02(5) 6_554 2_544 ?
Se1 Cs1 Cu1 103.49(4) . 2_544 ?
Se2 Cs1 Cu1 102.68(5) 10_565 2_544 ?
Se2 Cs1 Cu1 35.61(5) 2_544 2_544 ?
Se2 Cs1 Cu1 141.71(7) 10_566 2_544 ?
Se2 Cs1 Cu1 75.67(5) 2_545 2_544 ?
Cu2 Cs1 Cu1 141.53(5) . 2_544 ?
Cu2 Cs1 Cu1 40.45(4) 6 2_544 ?
Se1 Cs1 Cu1 39.02(5) 6 2_545 ?
Se1 Cs1 Cu1 103.49(4) 1_556 2_545 ?
Se1 Cs1 Cu1 78.18(4) 6_554 2_545 ?
Se1 Cs1 Cu1 143.64(7) . 2_545 ?
Se2 Cs1 Cu1 141.71(7) 10_565 2_545 ?
Se2 Cs1 Cu1 75.67(5) 2_544 2_545 ?
Se2 Cs1 Cu1 102.68(5) 10_566 2_545 ?
Se2 Cs1 Cu1 35.61(5) 2_545 2_545 ?
Cu2 Cs1 Cu1 141.53(5) . 2_545 ?
Cu2 Cs1 Cu1 40.45(4) 6 2_545 ?
Cu1 Cs1 Cu1 60.60(4) 2_544 2_545 ?
Se2 Cu1 Cu2 161.27(17) . 6 ?
Se2 Cu1 Se1 114.23(14) . 5_554 ?
Cu2 Cu1 Se1 84.50(12) 6 5_554 ?
Se2 Cu1 Se1 113.17(10) . 6_554 ?
Cu2 Cu1 Se1 57.43(7) 6 6_554 ?
Se1 Cu1 Se1 107.98(10) 5_554 6_554 ?
Se2 Cu1 Se1 113.17(10) . 6 ?
Cu2 Cu1 Se1 57.43(7) 6 6 ?
Se1 Cu1 Se1 107.98(10) 5_554 6 ?
Se1 Cu1 Se1 99.12(11) 6_554 6 ?
Se2 Cu1 Cu2 125.56(8) . 5_554 ?
Cu2 Cu1 Cu2 63.99(10) 6 5_554 ?
Se1 Cu1 Cu2 56.12(7) 5_554 5_554 ?
Se1 Cu1 Cu2 52.58(7) 6_554 5_554 ?
Se1 Cu1 Cu2 120.69(12) 6 5_554 ?
Se2 Cu1 Cu2 125.56(8) . 5 ?
Cu2 Cu1 Cu2 63.99(10) 6 5 ?
Se1 Cu1 Cu2 56.12(7) 5_554 5 ?
Se1 Cu1 Cu2 120.69(12) 6_554 5 ?
Se1 Cu1 Cu2 52.58(7) 6 5 ?
Cu2 Cu1 Cu2 94.53(12) 5_554 5 ?
Se2 Cu1 Cu3 54.04(8) . 2 ?
Cu2 Cu1 Cu3 115.78(12) 6 2 ?
Se1 Cu1 Cu3 125.78(10) 5_554 2 ?
Se1 Cu1 Cu3 125.58(14) 6_554 2 ?
Se1 Cu1 Cu3 59.43(9) 6 2 ?
Cu2 Cu1 Cu3 178.09(13) 5_554 2 ?
Cu2 Cu1 Cu3 86.97(4) 5 2 ?
Se2 Cu1 Cu3 54.04(8) . 2_554 ?
Cu2 Cu1 Cu3 115.78(12) 6 2_554 ?
Se1 Cu1 Cu3 125.78(10) 5_554 2_554 ?
Se1 Cu1 Cu3 59.43(9) 6_554 2_554 ?
Se1 Cu1 Cu3 125.58(14) 6 2_554 ?
Cu2 Cu1 Cu3 86.97(4) 5_554 2_554 ?
Cu2 Cu1 Cu3 178.09(13) 5 2_554 ?
Cu3 Cu1 Cu3 91.51(8) 2 2_554 ?
Se2 Cu1 Cs1 62.93(8) . 10_666 ?
Cu2 Cu1 Cs1 131.80(9) 6 10_666 ?
Se1 Cu1 Cs1 61.16(7) 5_554 10_666 ?
Se1 Cu1 Cs1 160.29(8) 6_554 10_666 ?
Se1 Cu1 Cs1 99.99(4) 6 10_666 ?
Cu2 Cu1 Cs1 112.25(10) 5_554 10_666 ?
Cu2 Cu1 Cs1 68.75(7) 5 10_666 ?
Cu3 Cu1 Cs1 69.39(10) 2 10_666 ?
Cu3 Cu1 Cs1 111.77(12) 2_554 10_666 ?
Se2 Cu1 Cs1 62.93(8) . 10_665 ?
Cu2 Cu1 Cs1 131.80(9) 6 10_665 ?
Se1 Cu1 Cs1 61.16(7) 5_554 10_665 ?
Se1 Cu1 Cs1 99.99(4) 6_554 10_665 ?
Se1 Cu1 Cs1 160.29(8) 6 10_665 ?
Cu2 Cu1 Cs1 68.75(7) 5_554 10_665 ?
Cu2 Cu1 Cs1 112.25(10) 5 10_665 ?
Cu3 Cu1 Cs1 111.77(12) 2 10_665 ?
Cu3 Cu1 Cs1 69.39(10) 2_554 10_665 ?
Cs1 Cu1 Cs1 60.60(4) 10_666 10_665 ?
Se2 Cu1 Cs1 95.95(11) . . ?
Cu2 Cu1 Cs1 65.31(9) 6 . ?
Se1 Cu1 Cs1 149.82(10) 5_554 . ?
Se1 Cu1 Cs1 56.38(7) 6_554 . ?
Se1 Cu1 Cs1 56.38(7) 6 . ?
Cu2 Cu1 Cs1 106.70(8) 5_554 . ?
Cu2 Cu1 Cs1 106.70(8) 5 . ?
Cu3 Cu1 Cs1 71.70(11) 2 . ?
Cu3 Cu1 Cs1 71.70(11) 2_554 . ?
Cs1 Cu1 Cs1 140.99(5) 10_666 . ?
Cs1 Cu1 Cs1 140.99(5) 10_665 . ?
Se1 Cu2 Se1 118.89(7) 10_565 . ?
Se1 Cu2 Se1 118.89(7) 10_565 1_556 ?
Se1 Cu2 Se1 107.56(12) . 1_556 ?
Se1 Cu2 Cu1 174.66(15) 10_565 6 ?
Se1 Cu2 Cu1 63.30(7) . 6 ?
Se1 Cu2 Cu1 63.30(7) 1_556 6 ?
Se1 Cu2 Cu1 61.65(8) 10_565 5_454 ?
Se1 Cu2 Cu1 58.12(7) . 5_454 ?
Se1 Cu2 Cu1 131.07(12) 1_556 5_454 ?
Cu1 Cu2 Cu1 121.19(7) 6 5_454 ?
Se1 Cu2 Cu1 61.65(8) 10_565 5_455 ?
Se1 Cu2 Cu1 131.08(12) . 5_455 ?
Se1 Cu2 Cu1 58.12(7) 1_556 5_455 ?
Cu1 Cu2 Cu1 121.19(7) 6 5_455 ?
Cu1 Cu2 Cu1 94.53(12) 5_454 5_455 ?
Se1 Cu2 Cu2 83.08(12) 10_565 9_565 ?
Se1 Cu2 Cu2 113.32(9) . 9_565 ?
Se1 Cu2 Cu2 113.32(9) 1_556 9_565 ?
Cu1 Cu2 Cu2 91.58(14) 6 9_565 ?
Cu1 Cu2 Cu2 115.09(10) 5_454 9_565 ?
Cu1 Cu2 Cu2 115.09(10) 5_455 9_565 ?
Se1 Cu2 Cu2 56.75(9) 10_565 10_565 ?
Se1 Cu2 Cu2 80.34(5) . 10_565 ?
Se1 Cu2 Cu2 171.85(10) 1_556 10_565 ?
Cu1 Cu2 Cu2 120.39(7) 6 10_565 ?
Cu1 Cu2 Cu2 54.61(9) 5_454 10_565 ?
Cu1 Cu2 Cu2 118.36(12) 5_455 10_565 ?
Cu2 Cu2 Cu2 60.49(3) 9_565 10_565 ?
Se1 Cu2 Cu2 56.75(9) 10_565 10_566 ?
Se1 Cu2 Cu2 171.85(10) . 10_566 ?
Se1 Cu2 Cu2 80.34(5) 1_556 10_566 ?
Cu1 Cu2 Cu2 120.39(7) 6 10_566 ?
Cu1 Cu2 Cu2 118.36(12) 5_454 10_566 ?
Cu1 Cu2 Cu2 54.61(9) 5_455 10_566 ?
Cu2 Cu2 Cu2 60.49(3) 9_565 10_566 ?
Cu2 Cu2 Cu2 91.70(11) 10_565 10_566 ?
Se1 Cu2 Cu2 115.44(6) 10_565 2 ?
Se1 Cu2 Cu2 123.91(12) . 2 ?
Se1 Cu2 Cu2 53.14(8) 1_556 2 ?
Cu1 Cu2 Cu2 61.39(10) 6 2 ?
Cu1 Cu2 Cu2 175.43(12) 5_454 2 ?
Cu1 Cu2 Cu2 86.72(5) 5_455 2 ?
Cu2 Cu2 Cu2 60.49(3) 9_565 2 ?
Cu2 Cu2 Cu2 120.99(6) 10_565 2 ?
Cu2 Cu2 Cu2 59.01(6) 10_566 2 ?
Se1 Cu2 Cu2 115.44(6) 10_565 2_554 ?
Se1 Cu2 Cu2 53.14(8) . 2_554 ?
Se1 Cu2 Cu2 123.91(12) 1_556 2_554 ?
Cu1 Cu2 Cu2 61.39(10) 6 2_554 ?
Cu1 Cu2 Cu2 86.72(5) 5_454 2_554 ?
Cu1 Cu2 Cu2 175.43(12) 5_455 2_554 ?
Cu2 Cu2 Cu2 60.49(3) 9_565 2_554 ?
Cu2 Cu2 Cu2 59.01(6) 10_565 2_554 ?
Cu2 Cu2 Cu2 120.99(6) 10_566 2_554 ?
Cu2 Cu2 Cu2 91.70(11) 2 2_554 ?
Se1 Cu2 Cs1 106.61(10) 10_565 . ?
Se1 Cu2 Cs1 62.34(7) . . ?
Se1 Cu2 Cs1 62.34(7) 1_556 . ?
Cu1 Cu2 Cs1 78.72(9) 6 . ?
Cu1 Cu2 Cs1 70.81(8) 5_454 . ?
Cu1 Cu2 Cs1 70.81(8) 5_455 . ?
Cu2 Cu2 Cs1 170.30(14) 9_565 . ?
Cu2 Cu2 Cs1 124.64(8) 10_565 . ?
Cu2 Cu2 Cs1 124.64(8) 10_566 . ?
Cu2 Cu2 Cs1 113.74(9) 2 . ?
Cu2 Cu2 Cs1 113.74(9) 2_554 . ?
Se2 Cu3 Se2 115.5(2) 10_566 10_565 ?
Se2 Cu3 Se1 110.00(4) 10_566 5_454 ?
Se2 Cu3 Se1 110.00(4) 10_565 5_454 ?
Se2 Cu3 Se1 110.00(4) 10_566 10_565 ?
Se2 Cu3 Se1 110.00(4) 10_565 10_565 ?
Se1 Cu3 Se1 100.23(17) 5_454 10_565 ?
Se2 Cu3 Cu1 53.04(6) 10_566 5_455 ?
Se2 Cu3 Cu1 127.64(12) 10_565 5_455 ?
Se1 Cu3 Cu1 121.98(13) 5_454 5_455 ?
Se1 Cu3 Cu1 57.25(6) 10_565 5_455 ?
Se2 Cu3 Cu1 127.64(12) 10_566 10_565 ?
Se2 Cu3 Cu1 53.04(6) 10_565 10_565 ?
Se1 Cu3 Cu1 57.25(6) 5_454 10_565 ?
Se1 Cu3 Cu1 121.98(13) 10_565 10_565 ?
Cu1 Cu3 Cu1 179.0(2) 5_455 10_565 ?
Se2 Cu3 Cu1 53.04(6) 10_566 10_566 ?
Se2 Cu3 Cu1 127.64(12) 10_565 10_566 ?
Se1 Cu3 Cu1 57.25(6) 5_454 10_566 ?
Se1 Cu3 Cu1 121.98(13) 10_565 10_566 ?
Cu1 Cu3 Cu1 88.49(8) 5_455 10_566 ?
Cu1 Cu3 Cu1 91.50(8) 10_565 10_566 ?
Se2 Cu3 Cu1 127.64(12) 10_566 5_454 ?
Se2 Cu3 Cu1 53.04(6) 10_565 5_454 ?
Se1 Cu3 Cu1 121.98(13) 5_454 5_454 ?
Se1 Cu3 Cu1 57.25(6) 10_565 5_454 ?
Cu1 Cu3 Cu1 91.50(8) 5_455 5_454 ?
Cu1 Cu3 Cu1 88.49(8) 10_565 5_454 ?
Cu1 Cu3 Cu1 179.0(2) 10_566 5_454 ?
Se2 Cu3 Cs1 62.81(10) 10_566 . ?
Se2 Cu3 Cs1 62.81(10) 10_565 . ?
Se1 Cu3 Cs1 160.94(12) 5_454 . ?
Se1 Cu3 Cs1 98.83(6) 10_565 . ?
Cu1 Cu3 Cs1 69.37(9) 5_455 . ?
Cu1 Cu3 Cs1 111.56(12) 10_565 . ?
Cu1 Cu3 Cs1 111.56(12) 10_566 . ?
Cu1 Cu3 Cs1 69.37(9) 5_454 . ?
Se2 Cu3 Cs1 62.81(10) 10_566 9 ?
Se2 Cu3 Cs1 62.81(10) 10_565 9 ?
Se1 Cu3 Cs1 98.83(6) 5_454 9 ?
Se1 Cu3 Cs1 160.94(12) 10_565 9 ?
Cu1 Cu3 Cs1 111.56(12) 5_455 9 ?
Cu1 Cu3 Cs1 69.37(9) 10_565 9 ?
Cu1 Cu3 Cs1 69.37(9) 10_566 9 ?
Cu1 Cu3 Cs1 111.56(12) 5_454 9 ?
Cs1 Cu3 Cs1 62.11(8) . 9 ?
Se2 Cu3 Cs1 94.29(9) 10_566 10_566 ?
Se2 Cu3 Cs1 150.18(13) 10_565 10_566 ?
Se1 Cu3 Cs1 55.49(8) 5_454 10_566 ?
Se1 Cu3 Cs1 55.49(8) 10_565 10_566 ?
Cu1 Cu3 Cs1 69.91(9) 5_455 10_566 ?
Cu1 Cu3 Cs1 109.14(12) 10_565 10_566 ?
Cu1 Cu3 Cs1 69.91(9) 10_566 10_566 ?
Cu1 Cu3 Cs1 109.14(12) 5_454 10_566 ?
Cs1 Cu3 Cs1 139.18(2) . 10_566 ?
Cs1 Cu3 Cs1 139.18(2) 9 10_566 ?
Se2 Cu3 Cs1 150.18(13) 10_566 10_565 ?
Se2 Cu3 Cs1 94.29(9) 10_565 10_565 ?
Se1 Cu3 Cs1 55.49(8) 5_454 10_565 ?
Se1 Cu3 Cs1 55.49(8) 10_565 10_565 ?
Cu1 Cu3 Cs1 109.14(12) 5_455 10_565 ?
Cu1 Cu3 Cs1 69.91(9) 10_565 10_565 ?
Cu1 Cu3 Cs1 109.14(12) 10_566 10_565 ?
Cu1 Cu3 Cs1 69.91(9) 5_454 10_565 ?
Cs1 Cu3 Cs1 139.18(2) . 10_565 ?
Cs1 Cu3 Cs1 139.18(2) 9 10_565 ?
Cs1 Cu3 Cs1 55.88(6) 10_566 10_565 ?
Cu2 Se1 Cu2 70.11(10) 2_554 1_554 ?
Cu2 Se1 Cu2 70.11(10) 2_554 . ?
Cu2 Se1 Cu2 107.56(12) 1_554 . ?
Cu2 Se1 Cu1 100.83(11) 2_554 5_454 ?
Cu2 Se1 Cu1 65.76(7) 1_554 5_454 ?
Cu2 Se1 Cu1 65.76(7) . 5_454 ?
Cu2 Se1 Cu1 65.77(8) 2_554 6 ?
Cu2 Se1 Cu1 135.81(11) 1_554 6 ?
Cu2 Se1 Cu1 59.27(7) . 6 ?
Cu1 Se1 Cu1 124.78(8) 5_454 6 ?
Cu2 Se1 Cu1 65.77(8) 2_554 6_554 ?
Cu2 Se1 Cu1 59.27(7) 1_554 6_554 ?
Cu2 Se1 Cu1 135.81(11) . 6_554 ?
Cu1 Se1 Cu1 124.78(8) 5_454 6_554 ?
Cu1 Se1 Cu1 99.12(11) 6 6_554 ?
Cu2 Se1 Cu3 96.94(12) 2_554 2_554 ?
Cu2 Se1 Cu3 121.38(7) 1_554 2_554 ?
Cu2 Se1 Cu3 121.38(7) . 2_554 ?
Cu1 Se1 Cu3 162.23(13) 5_454 2_554 ?
Cu1 Se1 Cu3 63.32(8) 6 2_554 ?
Cu1 Se1 Cu3 63.32(8) 6_554 2_554 ?
Cu2 Se1 Cs1 145.43(2) 2_554 1_554 ?
Cu2 Se1 Cs1 79.16(6) 1_554 1_554 ?
Cu2 Se1 Cs1 136.61(9) . 1_554 ?
Cu1 Se1 Cs1 79.82(7) 5_454 1_554 ?
Cu1 Se1 Cs1 141.33(9) 6 1_554 ?
Cu1 Se1 Cs1 85.28(7) 6_554 1_554 ?
Cu3 Se1 Cs1 85.57(8) 2_554 1_554 ?
Cu2 Se1 Cs1 145.43(2) 2_554 . ?
Cu2 Se1 Cs1 136.61(9) 1_554 . ?
Cu2 Se1 Cs1 79.16(6) . . ?
Cu1 Se1 Cs1 79.82(7) 5_454 . ?
Cu1 Se1 Cs1 85.28(7) 6 . ?
Cu1 Se1 Cs1 141.33(9) 6_554 . ?
Cu3 Se1 Cs1 85.57(8) 2_554 . ?
Cs1 Se1 Cs1 69.07(4) 1_554 . ?
Cu1 Se2 Cu1 113.14(19) . 6 ?
Cu1 Se2 Cu3 72.91(8) . 2_554 ?
Cu1 Se2 Cu3 72.91(8) 6 2_554 ?
Cu1 Se2 Cu3 72.91(8) . 2 ?
Cu1 Se2 Cu3 72.91(8) 6 2 ?
Cu3 Se2 Cu3 115.5(2) 2_554 2 ?
Cu1 Se2 Cs1 143.87(3) . 2 ?
Cu1 Se2 Cs1 81.45(7) 6 2 ?
Cu3 Se2 Cs1 142.47(4) 2_554 2 ?
Cu3 Se2 Cs1 81.09(8) 2 2 ?
Cu1 Se2 Cs1 81.45(7) . 10_666 ?
Cu1 Se2 Cs1 143.87(3) 6 10_666 ?
Cu3 Se2 Cs1 142.47(4) 2_554 10_666 ?
Cu3 Se2 Cs1 81.09(8) 2 10_666 ?
Cs1 Se2 Cs1 69.91(6) 2 10_666 ?
Cu1 Se2 Cs1 81.45(7) . 10_665 ?
Cu1 Se2 Cs1 143.87(3) 6 10_665 ?
Cu3 Se2 Cs1 81.09(8) 2_554 10_665 ?
Cu3 Se2 Cs1 142.47(4) 2 10_665 ?
Cs1 Se2 Cs1 106.52(7) 2 10_665 ?
Cs1 Se2 Cs1 68.15(4) 10_666 10_665 ?
Cu1 Se2 Cs1 143.87(3) . 2_554 ?
Cu1 Se2 Cs1 81.45(7) 6 2_554 ?
Cu3 Se2 Cs1 81.09(8) 2_554 2_554 ?
Cu3 Se2 Cs1 142.47(4) 2 2_554 ?
Cs1 Se2 Cs1 68.15(4) 2 2_554 ?
Cs1 Se2 Cs1 106.52(7) 10_666 2_554 ?
Cs1 Se2 Cs1 69.91(6) 10_665 2_554 ?
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 Se1 3.585(2) 6 ?
Cs1 Se1 3.585(2) 1_556 ?
Cs1 Se1 3.585(2) 6_554 ?
Cs1 Se1 3.585(2) . ?
Cs1 Se2 3.627(2) 10_565 ?
Cs1 Se2 3.627(2) 2_544 ?
Cs1 Se2 3.627(2) 10_566 ?
Cs1 Se2 3.627(2) 2_545 ?
Cs1 Cu2 3.975(3) . ?
Cs1 Cu2 3.975(3) 6 ?
Cs1 Cu1 4.028(3) 2_544 ?
Cs1 Cu1 4.028(3) 2_545 ?
Cu1 Se2 2.372(3) . ?
Cu1 Cu2 2.569(4) 6 ?
Cu1 Se1 2.577(4) 5_554 ?
Cu1 Se1 2.670(2) 6_554 ?
Cu1 Se1 2.670(2) 6 ?
Cu1 Cu2 2.767(3) 5_554 ?
Cu1 Cu2 2.767(3) 5 ?
Cu1 Cu3 2.837(2) 2 ?
Cu1 Cu3 2.837(2) 2_554 ?
Cu1 Cs1 4.028(3) 10_666 ?
Cu1 Cs1 4.028(3) 10_665 ?
Cu2 Se1 2.410(3) 10_565 ?
Cu2 Se1 2.5190(19) . ?
Cu2 Se1 2.5191(19) 1_556 ?
Cu2 Cu1 2.569(4) 6 ?
Cu2 Cu1 2.767(3) 5_454 ?
Cu2 Cu1 2.767(3) 5_455 ?
Cu2 Cu2 2.790(5) 9_565 ?
Cu2 Cu2 2.832(3) 10_565 ?
Cu2 Cu2 2.832(3) 10_566 ?
Cu2 Cu2 2.832(3) 2 ?
Cu2 Cu2 2.832(3) 2_554 ?
Cu3 Se2 2.403(3) 10_566 ?
Cu3 Se2 2.403(3) 10_565 ?
Cu3 Se1 2.734(4) 5_454 ?
Cu3 Se1 2.734(4) 10_565 ?
Cu3 Cu1 2.837(2) 5_455 ?
Cu3 Cu1 2.837(2) 10_565 ?
Cu3 Cu1 2.837(2) 10_566 ?
Cu3 Cu1 2.837(2) 5_454 ?
Cu3 Cs1 4.028(4) 9 ?
Cu3 Cs1 4.337(4) 10_566 ?
Cu3 Cs1 4.337(4) 10_565 ?
Se1 Cu2 2.410(3) 2_554 ?
Se1 Cu2 2.5190(19) 1_554 ?
Se1 Cu1 2.577(4) 5_454 ?
Se1 Cu1 2.670(2) 6 ?
Se1 Cu1 2.670(2) 6_554 ?
Se1 Cu3 2.734(4) 2_554 ?
Se1 Cs1 3.585(2) 1_554 ?
Se2 Cu1 2.372(3) 6 ?
Se2 Cu3 2.403(3) 2_554 ?
Se2 Cu3 2.403(3) 2 ?
Se2 Cs1 3.627(2) 2 ?
Se2 Cs1 3.627(2) 10_666 ?
Se2 Cs1 3.627(2) 10_665 ?
Se2 Cs1 3.627(2) 2_554 ?
