#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341429.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_4341429
loop_
_publ_author_name
'Sturza, Mihai'
'Malliakas, Christos D.'
'Bugaris, Daniel E.'
'Han, Fei'
'Chung, Duck Young'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 NaCu6Se4: A Layered Compound with Mixed Valency and Metallic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141031160814003
_journal_paper_doi               10.1021/ic502137m
_journal_year                    2014
_chemical_formula_moiety         'Cu6 Na1 Se4'
_chemical_formula_sum            'Cu5.67 Na Se4'
_chemical_formula_weight         698.89
_chemical_melting_point          440
_chemical_name_common            sodium_copper_selenide(1_6_4)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.0465(3)
_cell_length_b                   4.0465(3)
_cell_length_c                   41.493(5)
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      4.42
_cell_volume                     588.39(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'image plate (34 cm diameter)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            1276
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    33.605
_exptl_absorpt_correction_T_max  0.6618
_exptl_absorpt_correction_T_min  0.1717
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    5.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.0236
_exptl_crystal_size_mid          0.0158
_exptl_crystal_size_min          0.0058
_refine_diff_density_max         2.472
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+102.9242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                159
_reflns_number_total             174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502137m_si_002.cif
_cod_data_source_block           NaCu6Se4
_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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4341429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Na Na 0.3333 0.6667 0.1667 0.027(4) Uani 1 12 d S
Cu1 Cu -0.3333 0.3333 0.10639(11) 0.0258(16) Uani 0.98(2) 6 d SP
Cu2 Cu 0.3333 0.6667 0.01947(13) 0.041(2) Uani 0.94(2) 6 d SP
Cu3 Cu 0.0000 0.0000 0.06417(14) 0.067(3) Uani 0.96(2) 6 d SP
Se1 Se 0.0000 0.0000 0.12109(7) 0.0159(12) Uani 1 6 d S
Se2 Se 0.6667 0.3333 0.04000(8) 0.0227(12) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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
Se1 Na Se1 84.62(6) . 1_565
Se1 Na Se1 84.62(6) . 1_665
Se1 Na Se1 84.61(6) 1_565 1_665
Se1 Na Se1 95.39(6) . 25
Se1 Na Se1 180.0 1_565 25
Se1 Na Se1 95.39(6) 1_665 25
Se1 Na Se1 180.0 . 25_565
Se1 Na Se1 95.39(6) 1_565 25_565
Se1 Na Se1 95.39(6) 1_665 25_565
Se1 Na Se1 84.61(6) 25 25_565
Se1 Na Se1 95.39(6) . 25_455
Se1 Na Se1 95.39(6) 1_565 25_455
Se1 Na Se1 180.0 1_665 25_455
Se1 Na Se1 84.61(6) 25 25_455
Se1 Na Se1 84.61(6) 25_565 25_455
Se1 Na Cu1 43.52(3) . 1_655
Se1 Na Cu1 94.06(7) 1_565 1_655
Se1 Na Cu1 43.52(3) 1_665 1_655
Se1 Na Cu1 85.94(7) 25 1_655
Se1 Na Cu1 136.48(3) 25_565 1_655
Se1 Na Cu1 136.48(3) 25_455 1_655
Se1 Na Cu1 94.06(7) . 1_665
Se1 Na Cu1 43.52(3) 1_565 1_665
Se1 Na Cu1 43.52(3) 1_665 1_665
Se1 Na Cu1 136.48(3) 25 1_665
Se1 Na Cu1 85.94(7) 25_565 1_665
Se1 Na Cu1 136.48(3) 25_455 1_665
Cu1 Na Cu1 72.48(8) 1_655 1_665
Se1 Na Cu1 43.52(3) . .
Se1 Na Cu1 43.52(3) 1_565 .
Se1 Na Cu1 94.06(7) 1_665 .
Se1 Na Cu1 136.48(3) 25 .
Se1 Na Cu1 136.48(3) 25_565 .
Se1 Na Cu1 85.94(7) 25_455 .
Cu1 Na Cu1 72.48(8) 1_655 .
Cu1 Na Cu1 72.48(8) 1_665 .
Se1 Na Cu1 136.48(3) . 25_565
Se1 Na Cu1 136.48(3) 1_565 25_565
Se1 Na Cu1 85.94(7) 1_665 25_565
Se1 Na Cu1 43.52(3) 25 25_565
Se1 Na Cu1 43.52(3) 25_565 25_565
Se1 Na Cu1 94.06(7) 25_455 25_565
Cu1 Na Cu1 107.52(8) 1_655 25_565
Cu1 Na Cu1 107.52(8) 1_665 25_565
Cu1 Na Cu1 180.00(11) . 25_565
Se1 Na Cu1 136.48(3) . 25_465
Se1 Na Cu1 85.94(7) 1_565 25_465
Se1 Na Cu1 136.48(3) 1_665 25_465
Se1 Na Cu1 94.05(7) 25 25_465
Se1 Na Cu1 43.52(3) 25_565 25_465
Se1 Na Cu1 43.52(3) 25_455 25_465
Cu1 Na Cu1 180.0 1_655 25_465
Cu1 Na Cu1 107.52(8) 1_665 25_465
Cu1 Na Cu1 107.52(8) . 25_465
Cu1 Na Cu1 72.48(8) 25_565 25_465
Se1 Na Cu1 85.94(7) . 25_455
Se1 Na Cu1 136.48(3) 1_565 25_455
Se1 Na Cu1 136.48(3) 1_665 25_455
Se1 Na Cu1 43.52(3) 25 25_455
Se1 Na Cu1 94.06(7) 25_565 25_455
Se1 Na Cu1 43.52(3) 25_455 25_455
Cu1 Na Cu1 107.52(8) 1_655 25_455
Cu1 Na Cu1 180.0 1_665 25_455
Cu1 Na Cu1 107.52(8) . 25_455
Cu1 Na Cu1 72.48(8) 25_565 25_455
Cu1 Na Cu1 72.48(8) 25_465 25_455
Se1 Cu1 Se1 113.85(10) 1_565 1_455
Se1 Cu1 Se1 113.85(10) 1_565 .
Se1 Cu1 Se1 113.85(10) 1_455 .
Se1 Cu1 Se2 104.63(12) 1_565 1_455
Se1 Cu1 Se2 104.63(12) 1_455 1_455
Se1 Cu1 Se2 104.63(12) . 1_455
Se1 Cu1 Cu3 122.59(8) 1_565 .
Se1 Cu1 Cu3 122.59(8) 1_455 .
Se1 Cu1 Cu3 51.50(11) . .
Se2 Cu1 Cu3 53.13(12) 1_455 .
Se1 Cu1 Cu3 122.59(8) 1_565 1_455
Se1 Cu1 Cu3 51.50(11) 1_455 1_455
Se1 Cu1 Cu3 122.59(8) . 1_455
Se2 Cu1 Cu3 53.13(12) 1_455 1_455
Cu3 Cu1 Cu3 87.71(17) . 1_455
Se1 Cu1 Cu3 51.50(11) 1_565 1_565
Se1 Cu1 Cu3 122.59(8) 1_455 1_565
Se1 Cu1 Cu3 122.59(8) . 1_565
Se2 Cu1 Cu3 53.13(12) 1_455 1_565
Cu3 Cu1 Cu3 87.71(17) . 1_565
Cu3 Cu1 Cu3 87.71(17) 1_455 1_565
Se1 Cu1 Na 59.02(8) 1_565 1_455
Se1 Cu1 Na 59.02(8) 1_455 1_455
Se1 Cu1 Na 118.42(17) . 1_455
Se2 Cu1 Na 136.95(5) 1_455 1_455
Cu3 Cu1 Na 169.92(16) . 1_455
Cu3 Cu1 Na 99.52(8) 1_455 1_455
Cu3 Cu1 Na 99.52(8) 1_565 1_455
Se1 Cu1 Na 118.42(17) 1_565 1_445
Se1 Cu1 Na 59.02(8) 1_455 1_445
Se1 Cu1 Na 59.01(8) . 1_445
Se2 Cu1 Na 136.95(5) 1_455 1_445
Cu3 Cu1 Na 99.52(8) . 1_445
Cu3 Cu1 Na 99.52(8) 1_455 1_445
Cu3 Cu1 Na 169.92(16) 1_565 1_445
Na Cu1 Na 72.48(8) 1_455 1_445
Se1 Cu1 Na 59.02(8) 1_565 .
Se1 Cu1 Na 118.42(17) 1_455 .
Se1 Cu1 Na 59.01(8) . .
Se2 Cu1 Na 136.95(5) 1_455 .
Cu3 Cu1 Na 99.52(8) . .
Cu3 Cu1 Na 169.92(16) 1_455 .
Cu3 Cu1 Na 99.52(8) 1_565 .
Na Cu1 Na 72.48(8) 1_455 .
Na Cu1 Na 72.48(8) 1_445 .
Se2 Cu2 Se2 110.03(14) 19_665 1_565
Se2 Cu2 Se2 110.03(14) 19_665 1_455
Se2 Cu2 Se2 108.90(14) 1_565 1_455
Se2 Cu2 Se2 110.03(14) 19_665 .
Se2 Cu2 Se2 108.90(14) 1_565 .
Se2 Cu2 Se2 108.90(14) 1_455 .
Se2 Cu2 Cu2 55.33(18) 19_665 19_665
Se2 Cu2 Cu2 125.54(6) 1_565 19_665
Se2 Cu2 Cu2 125.54(6) 1_455 19_665
Se2 Cu2 Cu2 54.70(9) . 19_665
Se2 Cu2 Cu2 55.33(18) 19_665 19_565
Se2 Cu2 Cu2 125.53(6) 1_565 19_565
Se2 Cu2 Cu2 54.70(9) 1_455 19_565
Se2 Cu2 Cu2 125.54(6) . 19_565
Cu2 Cu2 Cu2 90.8(2) 19_665 19_565
Se2 Cu2 Cu2 55.33(18) 19_665 19_675
Se2 Cu2 Cu2 54.70(9) 1_565 19_675
Se2 Cu2 Cu2 125.53(6) 1_455 19_675
Se2 Cu2 Cu2 125.54(6) . 19_675
Cu2 Cu2 Cu2 90.8(2) 19_665 19_675
Cu2 Cu2 Cu2 90.8(2) 19_565 19_675
Se2 Cu2 Cu3 128.44(12) 19_665 1_665
Se2 Cu2 Cu3 54.49(7) 1_565 1_665
Se2 Cu2 Cu3 121.5(2) 1_455 1_665
Se2 Cu2 Cu3 54.48(7) . 1_665
Cu2 Cu2 Cu3 91.81(9) 19_665 1_665
Cu2 Cu2 Cu3 176.2(3) 19_565 1_665
Cu2 Cu2 Cu3 91.81(9) 19_675 1_665
Se2 Cu2 Cu3 128.44(12) 19_665 1_565
Se2 Cu2 Cu3 54.49(7) 1_565 1_565
Se2 Cu2 Cu3 54.49(7) 1_455 1_565
Se2 Cu2 Cu3 121.5(2) . 1_565
Cu2 Cu2 Cu3 176.2(3) 19_665 1_565
Cu2 Cu2 Cu3 91.81(9) 19_565 1_565
Cu2 Cu2 Cu3 91.81(9) 19_675 1_565
Cu3 Cu2 Cu3 85.42(18) 1_665 1_565
Se2 Cu2 Cu3 128.44(12) 19_665 .
Se2 Cu2 Cu3 121.5(2) 1_565 .
Se2 Cu2 Cu3 54.49(7) 1_455 .
Se2 Cu2 Cu3 54.48(7) . .
Cu2 Cu2 Cu3 91.81(9) 19_665 .
Cu2 Cu2 Cu3 91.81(9) 19_565 .
Cu2 Cu2 Cu3 176.2(3) 19_675 .
Cu3 Cu2 Cu3 85.42(18) 1_665 .
Cu3 Cu2 Cu3 85.42(18) 1_565 .
Se1 Cu3 Se2 113.23(13) . .
Se1 Cu3 Se2 113.23(13) . 1_445
Se2 Cu3 Se2 105.47(15) . 1_445
Se1 Cu3 Se2 113.23(13) . 1_455
Se2 Cu3 Se2 105.47(15) . 1_455
Se2 Cu3 Se2 105.47(15) 1_445 1_455
Se1 Cu3 Cu1 53.13(12) . .
Se2 Cu3 Cu1 127.17(6) . .
Se2 Cu3 Cu1 127.17(6) 1_445 .
Se2 Cu3 Cu1 60.09(10) 1_455 .
Se1 Cu3 Cu1 53.13(12) . 1_655
Se2 Cu3 Cu1 60.09(10) . 1_655
Se2 Cu3 Cu1 127.17(6) 1_445 1_655
Se2 Cu3 Cu1 127.17(6) 1_455 1_655
Cu1 Cu3 Cu1 87.71(17) . 1_655
Se1 Cu3 Cu1 53.13(12) . 1_545
Se2 Cu3 Cu1 127.17(6) . 1_545
Se2 Cu3 Cu1 60.10(10) 1_445 1_545
Se2 Cu3 Cu1 127.17(6) 1_455 1_545
Cu1 Cu3 Cu1 87.71(17) . 1_545
Cu1 Cu3 Cu1 87.71(17) 1_655 1_545
Se1 Cu3 Cu2 128.44(12) . .
Se2 Cu3 Cu2 52.77(7) . .
Se2 Cu3 Cu2 118.3(2) 1_445 .
Se2 Cu3 Cu2 52.77(7) 1_455 .
Cu1 Cu3 Cu2 93.42(7) . .
Cu1 Cu3 Cu2 93.42(7) 1_655 .
Cu1 Cu3 Cu2 178.4(2) 1_545 .
Se1 Cu3 Cu2 128.44(12) . 1_445
Se2 Cu3 Cu2 118.3(2) . 1_445
Se2 Cu3 Cu2 52.76(7) 1_445 1_445
Se2 Cu3 Cu2 52.77(7) 1_455 1_445
Cu1 Cu3 Cu2 93.42(7) . 1_445
Cu1 Cu3 Cu2 178.4(2) 1_655 1_445
Cu1 Cu3 Cu2 93.42(7) 1_545 1_445
Cu2 Cu3 Cu2 85.42(18) . 1_445
Se1 Cu3 Cu2 128.44(12) . 1_545
Se2 Cu3 Cu2 52.77(7) . 1_545
Se2 Cu3 Cu2 52.77(7) 1_445 1_545
Se2 Cu3 Cu2 118.3(2) 1_455 1_545
Cu1 Cu3 Cu2 178.4(2) . 1_545
Cu1 Cu3 Cu2 93.42(7) 1_655 1_545
Cu1 Cu3 Cu2 93.42(7) 1_545 1_545
Cu2 Cu3 Cu2 85.42(18) . 1_545
Cu2 Cu3 Cu2 85.42(18) 1_445 1_545
Cu3 Se1 Cu1 75.37(12) . 1_545
Cu3 Se1 Cu1 75.37(12) . 1_655
Cu1 Se1 Cu1 113.85(10) 1_545 1_655
Cu3 Se1 Cu1 75.37(12) . .
Cu1 Se1 Cu1 113.85(10) 1_545 .
Cu1 Se1 Cu1 113.85(10) 1_655 .
Cu3 Se1 Na 128.99(4) . 1_445
Cu1 Se1 Na 77.46(8) 1_545 1_445
Cu1 Se1 Na 155.64(15) 1_655 1_445
Cu1 Se1 Na 77.46(8) . 1_445
Cu3 Se1 Na 128.99(4) . 1_545
Cu1 Se1 Na 77.46(8) 1_545 1_545
Cu1 Se1 Na 77.46(8) 1_655 1_545
Cu1 Se1 Na 155.64(15) . 1_545
Na Se1 Na 84.62(6) 1_445 1_545
Cu3 Se1 Na 128.99(4) . .
Cu1 Se1 Na 155.64(15) 1_545 .
Cu1 Se1 Na 77.46(8) 1_655 .
Cu1 Se1 Na 77.46(8) . .
Na Se1 Na 84.62(6) 1_445 .
Na Se1 Na 84.62(6) 1_545 .
Cu2 Se2 Cu2 69.96(14) 19_665 .
Cu2 Se2 Cu2 69.96(14) 19_665 1_545
Cu2 Se2 Cu2 108.90(14) . 1_545
Cu2 Se2 Cu2 69.96(14) 19_665 1_655
Cu2 Se2 Cu2 108.90(14) . 1_655
Cu2 Se2 Cu2 108.90(14) 1_545 1_655
Cu2 Se2 Cu3 113.22(13) 19_665 1_655
Cu2 Se2 Cu3 176.8(2) . 1_655
Cu2 Se2 Cu3 72.75(9) 1_545 1_655
Cu2 Se2 Cu3 72.75(9) 1_655 1_655
Cu2 Se2 Cu3 113.22(13) 19_665 1_665
Cu2 Se2 Cu3 72.75(9) . 1_665
Cu2 Se2 Cu3 176.8(2) 1_545 1_665
Cu2 Se2 Cu3 72.75(9) 1_655 1_665
Cu3 Se2 Cu3 105.47(15) 1_655 1_665
Cu2 Se2 Cu3 113.23(13) 19_665 .
Cu2 Se2 Cu3 72.75(9) . .
Cu2 Se2 Cu3 72.75(9) 1_545 .
Cu2 Se2 Cu3 176.8(2) 1_655 .
Cu3 Se2 Cu3 105.47(15) 1_655 .
Cu3 Se2 Cu3 105.47(15) 1_665 .
Cu2 Se2 Cu1 180.0 19_665 1_655
Cu2 Se2 Cu1 110.03(14) . 1_655
Cu2 Se2 Cu1 110.04(14) 1_545 1_655
Cu2 Se2 Cu1 110.04(14) 1_655 1_655
Cu3 Se2 Cu1 66.78(13) 1_655 1_655
Cu3 Se2 Cu1 66.78(13) 1_665 1_655
Cu3 Se2 Cu1 66.77(13) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na Se1 3.0058(18) .
Na Se1 3.0058(18) 1_565
Na Se1 3.0058(18) 1_665
Na Se1 3.0059(18) 25
Na Se1 3.0059(18) 25_565
Na Se1 3.0059(18) 25_455
Na Cu1 3.422(3) 1_655
Na Cu1 3.422(3) 1_665
Na Cu1 3.422(3) .
Na Cu1 3.423(3) 25_565
Na Cu1 3.423(3) 25_465
Na Cu1 3.423(3) 25_455
Cu1 Se1 2.4145(14) 1_565
Cu1 Se1 2.4145(14) 1_455
Cu1 Se1 2.4145(14) .
Cu1 Se2 2.755(6) 1_455
Cu1 Cu3 2.920(5) .
Cu1 Cu3 2.920(5) 1_455
Cu1 Cu3 2.920(5) 1_565
Cu1 Na 3.422(3) 1_455
Cu1 Na 3.422(3) 1_445
Cu2 Se2 2.468(6) 19_665
Cu2 Se2 2.487(2) 1_565
Cu2 Se2 2.487(2) 1_455
Cu2 Se2 2.487(2) .
Cu2 Cu2 2.841(6) 19_665
Cu2 Cu2 2.841(6) 19_565
Cu2 Cu2 2.841(6) 19_675
Cu2 Cu3 2.983(5) 1_665
Cu2 Cu3 2.983(5) 1_565
Cu2 Cu3 2.983(5) .
Cu3 Se1 2.362(6) .
Cu3 Se2 2.542(3) .
Cu3 Se2 2.542(3) 1_445
Cu3 Se2 2.542(3) 1_455
Cu3 Cu1 2.920(5) 1_655
Cu3 Cu1 2.920(5) 1_545
Cu3 Cu2 2.983(5) 1_445
Cu3 Cu2 2.983(5) 1_545
Se1 Cu1 2.4145(14) 1_545
Se1 Cu1 2.4145(14) 1_655
Se1 Na 3.0057(18) 1_445
Se1 Na 3.0057(18) 1_545
Se2 Cu2 2.468(6) 19_665
Se2 Cu2 2.487(2) 1_545
Se2 Cu2 2.487(2) 1_655
Se2 Cu3 2.542(3) 1_655
Se2 Cu3 2.542(3) 1_665
Se2 Cu1 2.755(6) 1_655
