#------------------------------------------------------------------------------
#$Date: 2017-07-12 01:08:00 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002828.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_4002828
loop_
_publ_author_name
'Rettie, Alexander J. E.'
'Sturza, Mihai'
'Malliakas, Christos D.'
'Botana, Antia S.'
'Chung, Duck Young'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Copper Vacancies and Heavy Holes in the Two-Dimensional Semiconductor
 KCu3--xSe2
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.7b02117
_journal_year                    2017
_chemical_formula_moiety         K1Cu3Se2
_chemical_formula_sum            'Cu3 K Se2'
_chemical_formula_weight         387.64
_chemical_melting_point          755
_chemical_name_common            Potassium_Copper_Selenide
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.417(3)
_cell_length_b                   4.0742(8)
_cell_length_c                   8.3190(17)
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.981
_cell_measurement_theta_min      4.613
_cell_volume                     481.2(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'image plate (34 cm diameter)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1370
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.981
_diffrn_reflns_theta_min         4.613
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    28.936
_exptl_absorpt_correction_T_max  0.4383
_exptl_absorpt_correction_T_min  0.0677
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-like morphology'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1890
_exptl_crystal_size_mid          0.1151
_exptl_crystal_size_min          0.0177
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0382
_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)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                534
_reflns_number_total             705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm7b02117_si_002.cif
_cod_data_source_block           KCu3Se2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        481.19(19)
_cod_database_code               4002828
_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'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Se2 Se 0.19894(6) 0.0000 0.68941(13) 0.0174(2) Uani 1 2 d S T P
Se1 Se 0.52087(6) 0.0000 0.23719(12) 0.0175(2) Uani 1 2 d S T P
Cu1 Cu 0.06264(11) 0.0000 0.40658(18) 0.0297(3) Uani 1 2 d S T P
Cu3 Cu 0.30921(10) 0.0000 0.5512(2) 0.0381(4) Uani 1 2 d S T P
Cu2 Cu 0.41036(10) 0.0000 0.3727(2) 0.0313(4) Uani 1 2 d S T P
K4 K 0.13487(15) 0.0000 0.0450(3) 0.0253(4) Uani 1 2 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
K K 0.2009 0.2494 '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
Cu3 Se2 Cu1 92.42(7) . .
Cu3 Se2 Cu2 115.91(5) . 7_546
Cu1 Se2 Cu2 63.89(4) . 7_546
Cu3 Se2 Cu2 115.91(5) . 7_556
Cu1 Se2 Cu2 63.89(4) . 7_556
Cu2 Se2 Cu2 105.18(6) 7_546 7_556
Cu3 Se2 Cu3 60.23(4) . 7_546
Cu1 Se2 Cu3 62.51(4) . 7_546
Cu2 Se2 Cu3 55.95(4) 7_546 7_546
Cu2 Se2 Cu3 125.88(6) 7_556 7_546
Cu3 Se2 Cu3 60.23(4) . 7_556
Cu1 Se2 Cu3 62.51(4) . 7_556
Cu2 Se2 Cu3 125.88(6) 7_546 7_556
Cu2 Se2 Cu3 55.95(4) 7_556 7_556
Cu3 Se2 Cu3 92.32(6) 7_546 7_556
Cu3 Se2 K4 79.21(6) . 7_556
Cu1 Se2 K4 141.07(3) . 7_556
Cu2 Se2 K4 152.99(6) 7_546 7_556
Cu2 Se2 K4 85.60(5) 7_556 7_556
Cu3 Se2 K4 135.94(6) 7_546 7_556
Cu3 Se2 K4 80.79(5) 7_556 7_556
Cu3 Se2 K4 79.21(6) . 7_546
Cu1 Se2 K4 141.07(3) . 7_546
Cu2 Se2 K4 85.60(4) 7_546 7_546
Cu2 Se2 K4 152.99(6) 7_556 7_546
Cu3 Se2 K4 80.79(5) 7_546 7_546
Cu3 Se2 K4 135.94(6) 7_556 7_546
K4 Se2 K4 75.06(5) 7_556 7_546
Cu3 Se2 K4 154.40(6) . 1_556
Cu1 Se2 K4 113.18(6) . 1_556
Cu2 Se2 K4 77.78(5) 7_546 1_556
Cu2 Se2 K4 77.78(5) 7_556 1_556
Cu3 Se2 K4 131.03(3) 7_546 1_556
Cu3 Se2 K4 131.03(3) 7_556 1_556
K4 Se2 K4 80.55(6) 7_556 1_556
K4 Se2 K4 80.55(6) 7_546 1_556
Cu2 Se1 Cu1 78.53(5) . 3
Cu2 Se1 Cu1 78.53(5) . 3_545
Cu1 Se1 Cu1 114.86(7) 3 3_545
Cu2 Se1 Cu3 114.18(7) . 5_656
Cu1 Se1 Cu3 67.98(4) 3 5_656
Cu1 Se1 Cu3 67.98(4) 3_545 5_656
Cu2 Se1 K4 83.16(6) . 7_545
Cu1 Se1 K4 152.11(5) 3 7_545
Cu1 Se1 K4 81.37(5) 3_545 7_545
Cu3 Se1 K4 139.55(3) 5_656 7_545
Cu2 Se1 K4 83.16(6) . 7
Cu1 Se1 K4 81.37(5) 3 7
Cu1 Se1 K4 152.11(5) 3_545 7
Cu3 Se1 K4 139.55(3) 5_656 7
K4 Se1 K4 75.67(6) 7_545 7
Cu2 Se1 K4 143.54(3) . 3
Cu1 Se1 K4 72.88(5) 3 3
Cu1 Se1 K4 134.21(6) 3_545 3
Cu3 Se1 K4 75.31(5) 5_656 3
K4 Se1 K4 113.06(4) 7_545 3
K4 Se1 K4 70.73(6) 7 3
Cu2 Se1 K4 143.54(3) . 3_545
Cu1 Se1 K4 134.21(6) 3 3_545
Cu1 Se1 K4 72.88(5) 3_545 3_545
Cu3 Se1 K4 75.31(5) 5_656 3_545
K4 Se1 K4 70.73(6) 7_545 3_545
K4 Se1 K4 113.06(4) 7 3_545
K4 Se1 K4 72.08(5) 3 3_545
Se1 Cu1 Se1 114.87(7) 3_445 3_455
Se1 Cu1 Se2 119.33(4) 3_445 .
Se1 Cu1 Se2 119.33(4) 3_455 .
Se1 Cu1 Cu2 168.72(7) 3_445 7_556
Se1 Cu1 Cu2 72.06(4) 3_455 7_556
Se2 Cu1 Cu2 59.80(4) . 7_556
Se1 Cu1 Cu2 72.06(4) 3_445 7_546
Se1 Cu1 Cu2 168.72(7) 3_455 7_546
Se2 Cu1 Cu2 59.80(4) . 7_546
Cu2 Cu1 Cu2 99.73(7) 7_556 7_546
Se1 Cu1 Cu3 135.25(8) 3_445 7_556
Se1 Cu1 Cu3 57.83(4) 3_455 7_556
Se2 Cu1 Cu3 65.05(5) . 7_556
Cu2 Cu1 Cu3 55.73(5) 7_556 7_556
Cu2 Cu1 Cu3 124.34(7) 7_546 7_556
Se1 Cu1 Cu3 57.83(4) 3_445 7_546
Se1 Cu1 Cu3 135.25(8) 3_455 7_546
Se2 Cu1 Cu3 65.05(5) . 7_546
Cu2 Cu1 Cu3 124.34(7) 7_556 7_546
Cu2 Cu1 Cu3 55.73(5) 7_546 7_546
Cu3 Cu1 Cu3 94.99(7) 7_556 7_546
Se1 Cu1 Cu1 103.28(6) 3_445 5_556
Se1 Cu1 Cu1 103.28(6) 3_455 5_556
Se2 Cu1 Cu1 89.23(7) . 5_556
Cu2 Cu1 Cu1 65.81(5) 7_556 5_556
Cu2 Cu1 Cu1 65.81(5) 7_546 5_556
Cu3 Cu1 Cu1 121.47(5) 7_556 5_556
Cu3 Cu1 Cu1 121.47(5) 7_546 5_556
Se1 Cu1 Cu2 50.21(4) 3_445 3_445
Se1 Cu1 Cu2 119.37(7) 3_455 3_445
Se2 Cu1 Cu2 115.37(5) . 3_445
Cu2 Cu1 Cu2 118.96(6) 7_556 3_445
Cu2 Cu1 Cu2 57.23(6) 7_546 3_445
Cu3 Cu1 Cu2 174.13(6) 7_556 3_445
Cu3 Cu1 Cu2 90.33(3) 7_546 3_445
Cu1 Cu1 Cu2 53.15(4) 5_556 3_445
Se1 Cu1 Cu2 119.37(7) 3_445 3_455
Se1 Cu1 Cu2 50.21(4) 3_455 3_455
Se2 Cu1 Cu2 115.37(5) . 3_455
Cu2 Cu1 Cu2 57.23(6) 7_556 3_455
Cu2 Cu1 Cu2 118.96(6) 7_546 3_455
Cu3 Cu1 Cu2 90.33(3) 7_556 3_455
Cu3 Cu1 Cu2 174.13(6) 7_546 3_455
Cu1 Cu1 Cu2 53.15(4) 5_556 3_455
Cu2 Cu1 Cu2 84.24(6) 3_445 3_455
Se1 Cu1 K4 67.10(4) 3_445 .
Se1 Cu1 K4 67.10(4) 3_455 .
Se2 Cu1 K4 111.81(7) . .
Cu2 Cu1 K4 124.13(4) 7_556 .
Cu2 Cu1 K4 124.13(4) 7_546 .
Cu3 Cu1 K4 70.53(5) 7_556 .
Cu3 Cu1 K4 70.53(5) 7_546 .
Cu1 Cu1 K4 158.96(9) 5_556 .
Cu2 Cu1 K4 113.76(5) 3_445 .
Cu2 Cu1 K4 113.76(5) 3_455 .
Se1 Cu1 K4 59.70(4) 3_445 5
Se1 Cu1 K4 59.70(4) 3_455 5
Se2 Cu1 K4 175.90(8) . 5
Cu2 Cu1 K4 122.04(5) 7_556 5
Cu2 Cu1 K4 122.04(5) 7_546 5
Cu3 Cu1 K4 112.52(6) 7_556 5
Cu3 Cu1 K4 112.52(6) 7_546 5
Cu1 Cu1 K4 94.87(8) 5_556 5
Cu2 Cu1 K4 67.42(5) 3_445 5
Cu2 Cu1 K4 67.42(5) 3_455 5
K4 Cu1 K4 64.09(6) . 5
Se2 Cu3 Se1 113.78(8) . 5_656
Se2 Cu3 Cu2 173.63(9) . .
Se1 Cu3 Cu2 72.58(6) 5_656 .
Se2 Cu3 Cu3 67.95(6) . 7_546
Se1 Cu3 Cu3 128.56(5) 5_656 7_546
Cu2 Cu3 Cu3 108.41(8) . 7_546
Se2 Cu3 Cu3 67.95(6) . 7_556
Se1 Cu3 Cu3 128.56(6) 5_656 7_556
Cu2 Cu3 Cu3 108.41(8) . 7_556
Cu3 Cu3 Cu3 100.74(10) 7_546 7_556
Se2 Cu3 Cu1 123.04(5) . 7_556
Se1 Cu3 Cu1 54.19(4) 5_656 7_556
Cu2 Cu3 Cu1 60.16(4) . 7_556
Cu3 Cu3 Cu1 168.03(11) 7_546 7_556
Cu3 Cu3 Cu1 80.95(4) 7_556 7_556
Se2 Cu3 Cu1 123.04(5) . 7_546
Se1 Cu3 Cu1 54.19(4) 5_656 7_546
Cu2 Cu3 Cu1 60.16(4) . 7_546
Cu3 Cu3 Cu1 80.95(4) 7_546 7_546
Cu3 Cu3 Cu1 168.03(11) 7_556 7_546
Cu1 Cu3 Cu1 94.99(7) 7_556 7_546
Se2 Cu3 Se2 119.77(4) . 7_546
Se1 Cu3 Se2 103.99(5) 5_656 7_546
Cu2 Cu3 Se2 56.84(4) . 7_546
Cu3 Cu3 Se2 51.82(5) 7_546 7_546
Cu3 Cu3 Se2 119.53(9) 7_556 7_546
Cu1 Cu3 Se2 116.99(6) 7_556 7_546
Cu1 Cu3 Se2 52.44(4) 7_546 7_546
Se2 Cu3 Se2 119.77(4) . 7_556
Se1 Cu3 Se2 103.99(5) 5_656 7_556
Cu2 Cu3 Se2 56.84(4) . 7_556
Cu3 Cu3 Se2 119.53(9) 7_546 7_556
Cu3 Cu3 Se2 51.82(5) 7_556 7_556
Cu1 Cu3 Se2 52.44(4) 7_556 7_556
Cu1 Cu3 Se2 116.99(6) 7_546 7_556
Se2 Cu3 Se2 92.32(6) 7_546 7_556
Se2 Cu3 K4 61.70(5) . 7_556
Se1 Cu3 K4 63.84(5) 5_656 7_556
Cu2 Cu3 K4 123.22(6) . 7_556
Cu3 Cu3 K4 126.78(9) 7_546 7_556
Cu3 Cu3 K4 75.98(7) 7_556 7_556
Cu1 Cu3 K4 65.18(5) 7_556 7_556
Cu1 Cu3 K4 112.66(7) 7_546 7_556
Se2 Cu3 K4 164.32(5) 7_546 7_556
Se2 Cu3 K4 100.09(3) 7_556 7_556
Se2 Cu3 K4 61.70(5) . 7_546
Se1 Cu3 K4 63.84(5) 5_656 7_546
Cu2 Cu3 K4 123.22(6) . 7_546
Cu3 Cu3 K4 75.98(7) 7_546 7_546
Cu3 Cu3 K4 126.78(9) 7_556 7_546
Cu1 Cu3 K4 112.66(7) 7_556 7_546
Cu1 Cu3 K4 65.18(5) 7_546 7_546
Se2 Cu3 K4 100.09(3) 7_546 7_546
Se2 Cu3 K4 164.32(5) 7_556 7_546
K4 Cu3 K4 66.18(5) 7_556 7_546
Se2 Cu3 K4 101.14(6) . .
Se1 Cu3 K4 145.07(7) 5_656 .
Cu2 Cu3 K4 72.49(6) . .
Cu3 Cu3 K4 64.32(7) 7_546 .
Cu3 Cu3 K4 64.32(7) 7_556 .
Cu1 Cu3 K4 106.64(6) 7_556 .
Cu1 Cu3 K4 106.64(6) 7_546 .
Se2 Cu3 K4 55.27(4) 7_546 .
Se2 Cu3 K4 55.27(4) 7_556 .
K4 Cu3 K4 140.29(3) 7_556 .
K4 Cu3 K4 140.29(3) 7_546 .
Se1 Cu2 Cu3 173.24(9) . .
Se1 Cu2 Se2 116.10(5) . 7_546
Cu3 Cu2 Se2 67.20(4) . 7_546
Se1 Cu2 Se2 116.10(5) . 7_556
Cu3 Cu2 Se2 67.20(4) . 7_556
Se2 Cu2 Se2 105.18(6) 7_546 7_556
Se1 Cu2 Cu1 112.20(5) . 7_556
Cu3 Cu2 Cu1 64.11(5) . 7_556
Se2 Cu2 Cu1 131.29(7) 7_546 7_556
Se2 Cu2 Cu1 56.31(4) 7_556 7_556
Se1 Cu2 Cu1 112.20(5) . 7_546
Cu3 Cu2 Cu1 64.11(5) . 7_546
Se2 Cu2 Cu1 56.31(4) 7_546 7_546
Se2 Cu2 Cu1 131.29(7) 7_556 7_546
Cu1 Cu2 Cu1 99.73(7) 7_556 7_546
Se1 Cu2 Cu2 71.03(6) . 5_656
Cu3 Cu2 Cu2 102.21(9) . 5_656
Se2 Cu2 Cu2 122.63(4) 7_546 5_656
Se2 Cu2 Cu2 122.63(4) 7_556 5_656
Cu1 Cu2 Cu2 68.22(5) 7_556 5_656
Cu1 Cu2 Cu2 68.22(5) 7_546 5_656
Se1 Cu2 Cu1 51.26(4) . 3
Cu3 Cu2 Cu1 125.07(5) . 3
Se2 Cu2 Cu1 167.12(6) 7_546 3
Se2 Cu2 Cu1 84.80(3) 7_556 3
Cu1 Cu2 Cu1 61.04(6) 7_556 3
Cu1 Cu2 Cu1 122.77(6) 7_546 3
Cu2 Cu2 Cu1 54.55(4) 5_656 3
Se1 Cu2 Cu1 51.26(4) . 3_545
Cu3 Cu2 Cu1 125.07(5) . 3_545
Se2 Cu2 Cu1 84.80(3) 7_546 3_545
Se2 Cu2 Cu1 167.12(6) 7_556 3_545
Cu1 Cu2 Cu1 122.77(6) 7_556 3_545
Cu1 Cu2 Cu1 61.04(6) 7_546 3_545
Cu2 Cu2 Cu1 54.55(4) 5_656 3_545
Cu1 Cu2 Cu1 84.24(6) 3 3_545
Se1 Cu2 K4 58.94(5) . 7_545
Cu3 Cu2 K4 126.28(6) . 7_545
Se2 Cu2 K4 61.60(5) 7_546 7_545
Se2 Cu2 K4 111.41(6) 7_556 7_545
Cu1 Cu2 K4 162.05(5) 7_556 7_545
Cu1 Cu2 K4 98.17(4) 7_546 7_545
Cu2 Cu2 K4 117.99(7) 5_656 7_545
Cu1 Cu2 K4 107.47(6) 3 7_545
Cu1 Cu2 K4 65.82(5) 3_545 7_545
Se1 Cu2 K4 58.94(5) . 7
Cu3 Cu2 K4 126.28(6) . 7
Se2 Cu2 K4 111.41(6) 7_546 7
Se2 Cu2 K4 61.60(5) 7_556 7
Cu1 Cu2 K4 98.17(4) 7_556 7
Cu1 Cu2 K4 162.05(5) 7_546 7
Cu2 Cu2 K4 117.99(7) 5_656 7
Cu1 Cu2 K4 65.82(5) 3 7
Cu1 Cu2 K4 107.47(6) 3_545 7
K4 Cu2 K4 63.90(5) 7_545 7
Se1 K4 Se1 75.67(6) 7_545 7
Se1 K4 Se2 175.73(9) 7_545 7_556
Se1 K4 Se2 104.48(3) 7 7_556
Se1 K4 Se2 104.48(3) 7_545 7_546
Se1 K4 Se2 175.73(9) 7 7_546
Se2 K4 Se2 75.06(6) 7_556 7_546
Se1 K4 Se1 109.27(6) 7_545 3_455
Se1 K4 Se1 66.94(4) 7 3_455
Se2 K4 Se1 74.48(4) 7_556 3_455
Se2 K4 Se1 116.70(7) 7_546 3_455
Se1 K4 Se1 66.94(4) 7_545 3_445
Se1 K4 Se1 109.27(6) 7 3_445
Se2 K4 Se1 116.70(7) 7_556 3_445
Se2 K4 Se1 74.48(4) 7_546 3_445
Se1 K4 Se1 72.08(5) 3_455 3_445
Se1 K4 Se2 76.40(5) 7_545 1_554
Se1 K4 Se2 76.40(5) 7 1_554
Se2 K4 Se2 99.45(6) 7_556 1_554
Se2 K4 Se2 99.45(6) 7_546 1_554
Se1 K4 Se2 139.41(4) 3_455 1_554
Se1 K4 Se2 139.41(4) 3_445 1_554
Se1 K4 Cu1 102.54(6) 7_545 .
Se1 K4 Cu1 102.54(6) 7 .
Se2 K4 Cu1 81.63(6) 7_556 .
Se2 K4 Cu1 81.63(6) 7_546 .
Se1 K4 Cu1 40.02(3) 3_455 .
Se1 K4 Cu1 40.02(3) 3_445 .
Se2 K4 Cu1 178.63(7) 1_554 .
Se1 K4 Cu3 145.17(8) 7_545 7_556
Se1 K4 Cu3 98.69(4) 7 7_556
Se2 K4 Cu3 39.09(3) 7_556 7_556
Se2 K4 Cu3 83.63(6) 7_546 7_556
Se1 K4 Cu3 40.85(4) 3_455 7_556
Se1 K4 Cu3 83.46(6) 3_445 7_556
Se2 K4 Cu3 136.55(5) 1_554 7_556
Cu1 K4 Cu3 44.29(4) . 7_556
Se1 K4 Cu3 98.69(4) 7_545 7_546
Se1 K4 Cu3 145.17(8) 7 7_546
Se2 K4 Cu3 83.63(6) 7_556 7_546
Se2 K4 Cu3 39.09(3) 7_546 7_546
Se1 K4 Cu3 83.46(6) 3_455 7_546
Se1 K4 Cu3 40.85(4) 3_445 7_546
Se2 K4 Cu3 136.55(5) 1_554 7_546
Cu1 K4 Cu3 44.29(4) . 7_546
Cu3 K4 Cu3 66.18(5) 7_556 7_546
Se1 K4 Cu1 38.93(3) 7_545 5
Se1 K4 Cu1 38.93(3) 7 5
Se2 K4 Cu1 139.89(4) 7_556 5
Se2 K4 Cu1 139.89(4) 7_546 5
Se1 K4 Cu1 95.80(5) 3_455 5
Se1 K4 Cu1 95.80(5) 3_445 5
Se2 K4 Cu1 62.72(5) 1_554 5
Cu1 K4 Cu1 115.91(6) . 5
Cu3 K4 Cu1 134.78(5) 7_556 5
Cu3 K4 Cu1 134.78(5) 7_546 5
Se1 K4 Cu2 37.90(4) 7_545 7_545
Se1 K4 Cu2 81.96(6) 7 7_545
Se2 K4 Cu2 137.84(8) 7_556 7_545
Se2 K4 Cu2 95.54(4) 7_546 7_545
Se1 K4 Cu2 141.47(7) 3_455 7_545
Se1 K4 Cu2 99.18(4) 3_445 7_545
Se2 K4 Cu2 40.63(3) 1_554 7_545
Cu1 K4 Cu2 138.56(5) . 7_545
Cu3 K4 Cu2 176.93(7) 7_556 7_545
Cu3 K4 Cu2 114.88(3) 7_546 7_545
Cu1 K4 Cu2 46.76(4) 5 7_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se2 Cu3 2.3950(18) .
Se2 Cu1 2.4692(19) .
Se2 Cu2 2.5646(11) 7_546
Se2 Cu2 2.5646(11) 7_556
Se2 Cu3 2.8242(14) 7_546
Se2 Cu3 2.8242(14) 7_556
Se2 K4 3.344(2) 7_556
Se2 K4 3.344(2) 7_546
Se2 K4 3.464(3) 1_556
Se1 Cu2 2.3812(18) .
Se1 Cu1 2.4172(10) 3
Se1 Cu1 2.4172(10) 3_545
Se1 Cu3 2.523(2) 5_656
Se1 K4 3.321(2) 7_545
Se1 K4 3.321(2) 7
Se1 K4 3.462(2) 3
Se1 K4 3.462(2) 3_545
Cu1 Se1 2.4172(10) 3_445
Cu1 Se1 2.4172(10) 3_455
Cu1 Cu2 2.6645(14) 7_556
Cu1 Cu2 2.6645(14) 7_546
Cu1 Cu3 2.7633(15) 7_556
Cu1 Cu3 2.7633(15) 7_546
Cu1 Cu1 2.913(3) 5_556
Cu1 Cu2 3.0372(18) 3_445
Cu1 Cu2 3.0372(18) 3_455
Cu1 K4 3.592(3) .
Cu1 K4 3.803(3) 5
Cu3 Se1 2.523(2) 5_656
Cu3 Cu2 2.538(2) .
Cu3 Cu3 2.6450(19) 7_546
Cu3 Cu3 2.6450(18) 7_556
Cu3 Cu1 2.7633(15) 7_556
Cu3 Cu1 2.7633(15) 7_546
Cu3 Se2 2.8242(14) 7_546
Cu3 Se2 2.8242(14) 7_556
Cu3 K4 3.731(3) 7_556
Cu3 K4 3.731(3) 7_546
Cu3 K4 4.017(3) .
Cu2 Se2 2.5646(11) 7_546
Cu2 Se2 2.5646(11) 7_556
Cu2 Cu1 2.6645(14) 7_556
Cu2 Cu1 2.6645(14) 7_546
Cu2 Cu2 2.750(3) 5_656
Cu2 Cu1 3.0372(18) 3
Cu2 Cu1 3.0372(18) 3_545
Cu2 K4 3.849(3) 7_545
Cu2 K4 3.849(3) 7
K4 Se1 3.321(2) 7_545
K4 Se1 3.321(2) 7
K4 Se2 3.344(2) 7_556
K4 Se2 3.344(2) 7_546
K4 Se1 3.462(2) 3_455
K4 Se1 3.462(2) 3_445
K4 Se2 3.464(3) 1_554
K4 Cu3 3.731(3) 7_556
K4 Cu3 3.731(3) 7_546
K4 Cu1 3.803(3) 5
K4 Cu2 3.849(3) 7_545
