#------------------------------------------------------------------------------
#$Date: 2017-08-23 06:06:28 +0300 (Wed, 23 Aug 2017) $
#$Revision: 199888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/40/7044014.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_7044014
loop_
_publ_author_name
'Owens-Baird, Bryan'
'Lee, Shannon'
'Kovnir, Kirill'
_publ_section_title
;
 Two-Dimensional Metal NaCu6.3Sb3 and Solid-State Transformations of
 Sodium Copper Antimonides
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02329D
_journal_year                    2017
_chemical_formula_sum            'Cu6.35 Na Sb3'
_chemical_formula_weight         791.40
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.2166(2)
_cell_length_b                   4.2166(2)
_cell_length_c                   24.0406(10)
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.480
_cell_measurement_theta_min      5.088
_cell_volume                     370.17(3)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex3 (2016.9) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8175
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.479
_diffrn_reflns_theta_min         5.088
_diffrn_source                   Micro-source
_exptl_absorpt_coefficient_mu    28.551
_exptl_absorpt_correction_type   'Empirical, SADABS (multi-scan)'
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.3907
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.0122(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0218
_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)+(0.0199P)²+2.9509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                263
_reflns_number_total             265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02329d1.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        370.17(4)
_cod_database_code               7044014
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.240
_shelx_estimated_absorpt_t_max   0.763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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
Sb1 Sb 0.040(3) 0.0201(13) 0.250000 0.0159(13) Uani 0.3333 4 d S T P
Sb2 Sb 0.333333 0.666667 0.08937(2) 0.00357(17) Uani 1 6 d S T P
Cu1 Cu 0.666667 0.333333 0.35942(5) 0.0143(3) Uani 1 6 d S T P
Cu2 Cu 0.333333 0.666667 0.19687(4) 0.0111(2) Uani 1 6 d S T P
Cu3 Cu 0.000000 0.000000 0.13953(4) 0.0047(2) Uani 1 6 d S T P
Cu4 Cu 0.666667 0.333333 0.250000 0.0066(12) Uani 0.343(8) 12 d S T P
Na1 Na 0.000000 0.000000 0.000000 0.0094(8) Uani 1 12 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
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'
Sb Sb -0.5866 1.5461 '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
Sb1 Sb1 Sb1 60.0 3 2
Sb1 Sb1 Cu4 150.004(2) 3 .
Sb1 Sb1 Cu4 149.998(4) 2 .
Sb1 Sb1 Cu4 27.11(18) 3 1_445
Sb1 Sb1 Cu4 87.10(18) 2 1_445
Cu4 Sb1 Cu4 122.90(18) . 1_445
Sb1 Sb1 Cu4 87.10(17) 3 1_455
Sb1 Sb1 Cu4 27.10(17) 2 1_455
Cu4 Sb1 Cu4 122.90(18) . 1_455
Cu4 Sb1 Cu4 114.2(4) 1_445 1_455
Sb1 Sb1 Cu3 87.27(17) 3 .
Sb1 Sb1 Cu3 87.27(17) 2 .
Cu4 Sb1 Cu3 93.2(2) . .
Cu4 Sb1 Cu3 88.29(12) 1_445 .
Cu4 Sb1 Cu3 88.29(11) 1_455 .
Sb1 Sb1 Cu3 87.27(17) 3 16_556
Sb1 Sb1 Cu3 87.27(17) 2 16_556
Cu4 Sb1 Cu3 93.2(2) . 16_556
Cu4 Sb1 Cu3 88.29(12) 1_445 16_556
Cu4 Sb1 Cu3 88.29(11) 1_455 16_556
Cu3 Sb1 Cu3 173.7(4) . 16_556
Sb1 Sb1 Cu2 137.50(16) 3 16_556
Sb1 Sb1 Cu2 87.29(17) 2 16_556
Cu4 Sb1 Cu2 66.52(18) . 16_556
Cu4 Sb1 Cu2 151.05(11) 1_445 16_556
Cu4 Sb1 Cu2 63.749(9) 1_455 16_556
Cu3 Sb1 Cu2 119.77(12) . 16_556
Cu3 Sb1 Cu2 63.09(4) 16_556 16_556
Sb1 Sb1 Cu2 87.30(17) 3 1_545
Sb1 Sb1 Cu2 137.50(17) 2 1_545
Cu4 Sb1 Cu2 66.52(18) . 1_545
Cu4 Sb1 Cu2 63.749(9) 1_445 1_545
Cu4 Sb1 Cu2 151.05(11) 1_455 1_545
Cu3 Sb1 Cu2 63.09(4) . 1_545
Cu3 Sb1 Cu2 119.77(12) 16_556 1_545
Cu2 Sb1 Cu2 133.0(4) 16_556 1_545
Sb1 Sb1 Cu2 87.30(17) 3 16_546
Sb1 Sb1 Cu2 137.50(17) 2 16_546
Cu4 Sb1 Cu2 66.52(18) . 16_546
Cu4 Sb1 Cu2 63.749(9) 1_445 16_546
Cu4 Sb1 Cu2 151.05(11) 1_455 16_546
Cu3 Sb1 Cu2 119.77(12) . 16_546
Cu3 Sb1 Cu2 63.09(4) 16_556 16_546
Cu2 Sb1 Cu2 103.3(2) 16_556 16_546
Cu2 Sb1 Cu2 56.75(9) 1_545 16_546
Sb1 Sb1 Cu2 137.49(16) 3 .
Sb1 Sb1 Cu2 87.29(17) 2 .
Cu4 Sb1 Cu2 66.52(18) . .
Cu4 Sb1 Cu2 151.05(11) 1_445 .
Cu4 Sb1 Cu2 63.749(9) 1_455 .
Cu3 Sb1 Cu2 63.09(4) . .
Cu3 Sb1 Cu2 119.77(12) 16_556 .
Cu2 Sb1 Cu2 56.76(9) 16_556 .
Cu2 Sb1 Cu2 103.3(2) 1_545 .
Cu2 Sb1 Cu2 133.0(4) 16_546 .
Sb1 Sb1 Cu2 39.09(6) 3 1_445
Sb1 Sb1 Cu2 39.09(5) 2 1_445
Cu4 Sb1 Cu2 153.67(8) . 1_445
Cu4 Sb1 Cu2 60.87(17) 1_445 1_445
Cu4 Sb1 Cu2 60.87(17) 1_455 1_445
Cu3 Sb1 Cu2 60.51(12) . 1_445
Cu3 Sb1 Cu2 113.2(3) 16_556 1_445
Cu2 Sb1 Cu2 124.60(18) 16_556 1_445
Cu2 Sb1 Cu2 98.41(12) 1_545 1_445
Cu2 Sb1 Cu2 124.60(18) 16_546 1_445
Cu2 Sb1 Cu2 98.41(12) . 1_445
Cu2 Sb2 Cu3 63.649(18) . 1_565
Cu2 Sb2 Cu3 63.649(18) . 1_665
Cu3 Sb2 Cu3 101.80(2) 1_565 1_665
Cu2 Sb2 Cu3 63.648(18) . .
Cu3 Sb2 Cu3 101.80(2) 1_565 .
Cu3 Sb2 Cu3 101.80(2) 1_665 .
Cu2 Sb2 Cu1 63.17(2) . 16_556
Cu3 Sb2 Cu1 126.82(3) 1_565 16_556
Cu3 Sb2 Cu1 53.120(8) 1_665 16_556
Cu3 Sb2 Cu1 53.120(8) . 16_556
Cu2 Sb2 Cu1 63.17(2) . 16_566
Cu3 Sb2 Cu1 53.120(8) 1_565 16_566
Cu3 Sb2 Cu1 53.121(8) 1_665 16_566
Cu3 Sb2 Cu1 126.82(3) . 16_566
Cu1 Sb2 Cu1 101.22(3) 16_556 16_566
Cu2 Sb2 Cu1 63.17(2) . 16_456
Cu3 Sb2 Cu1 53.120(8) 1_565 16_456
Cu3 Sb2 Cu1 126.82(3) 1_665 16_456
Cu3 Sb2 Cu1 53.120(8) . 16_456
Cu1 Sb2 Cu1 101.22(3) 16_556 16_456
Cu1 Sb2 Cu1 101.22(3) 16_566 16_456
Cu2 Sb2 Na1 131.429(6) . .
Cu3 Sb2 Na1 129.023(10) 1_565 .
Cu3 Sb2 Na1 129.023(10) 1_665 .
Cu3 Sb2 Na1 67.781(17) . .
Cu1 Sb2 Na1 87.941(18) 16_556 .
Cu1 Sb2 Na1 165.40(3) 16_566 .
Cu1 Sb2 Na1 87.941(18) 16_456 .
Cu2 Sb2 Na1 131.429(6) . 1_565
Cu3 Sb2 Na1 67.780(17) 1_565 1_565
Cu3 Sb2 Na1 129.023(10) 1_665 1_565
Cu3 Sb2 Na1 129.024(10) . 1_565
Cu1 Sb2 Na1 165.40(3) 16_556 1_565
Cu1 Sb2 Na1 87.941(18) 16_566 1_565
Cu1 Sb2 Na1 87.941(18) 16_456 1_565
Na1 Sb2 Na1 80.981(9) . 1_565
Cu2 Sb2 Na1 131.429(6) . 1_665
Cu3 Sb2 Na1 129.023(10) 1_565 1_665
Cu3 Sb2 Na1 67.780(17) 1_665 1_665
Cu3 Sb2 Na1 129.024(10) . 1_665
Cu1 Sb2 Na1 87.941(18) 16_556 1_665
Cu1 Sb2 Na1 87.941(18) 16_566 1_665
Cu1 Sb2 Na1 165.40(3) 16_456 1_665
Na1 Sb2 Na1 80.981(9) . 1_665
Na1 Sb2 Na1 80.981(9) 1_565 1_665
Cu3 Cu1 Cu3 119.989(2) 16_656 16_666
Cu3 Cu1 Cu3 119.989(1) 16_656 16_556
Cu3 Cu1 Cu3 119.989(1) 16_666 16_556
Cu3 Cu1 Cu4 90.59(4) 16_656 .
Cu3 Cu1 Cu4 90.59(4) 16_666 .
Cu3 Cu1 Cu4 90.59(4) 16_556 .
Cu3 Cu1 Sb2 152.58(6) 16_656 16_556
Cu3 Cu1 Sb2 63.201(14) 16_666 16_556
Cu3 Cu1 Sb2 63.201(14) 16_556 16_556
Cu4 Cu1 Sb2 116.82(2) . 16_556
Cu3 Cu1 Sb2 63.201(14) 16_656 16_656
Cu3 Cu1 Sb2 63.202(14) 16_666 16_656
Cu3 Cu1 Sb2 152.58(6) 16_556 16_656
Cu4 Cu1 Sb2 116.82(2) . 16_656
Sb2 Cu1 Sb2 101.22(3) 16_556 16_656
Cu3 Cu1 Sb2 63.201(14) 16_656 16_546
Cu3 Cu1 Sb2 152.58(6) 16_666 16_546
Cu3 Cu1 Sb2 63.202(14) 16_556 16_546
Cu4 Cu1 Sb2 116.82(2) . 16_546
Sb2 Cu1 Sb2 101.22(3) 16_556 16_546
Sb2 Cu1 Sb2 101.22(3) 16_656 16_546
Cu3 Cu1 Cu2 151.53(6) 16_656 16_556
Cu3 Cu1 Cu2 64.409(16) 16_666 16_556
Cu3 Cu1 Cu2 64.409(16) 16_556 16_556
Cu4 Cu1 Cu2 60.93(3) . 16_556
Sb2 Cu1 Cu2 55.893(17) 16_556 16_556
Sb2 Cu1 Cu2 127.535(5) 16_656 16_556
Sb2 Cu1 Cu2 127.535(5) 16_546 16_556
Cu3 Cu1 Cu2 64.408(16) 16_656 16_546
Cu3 Cu1 Cu2 151.53(6) 16_666 16_546
Cu3 Cu1 Cu2 64.409(16) 16_556 16_546
Cu4 Cu1 Cu2 60.93(3) . 16_546
Sb2 Cu1 Cu2 127.535(5) 16_556 16_546
Sb2 Cu1 Cu2 127.534(5) 16_656 16_546
Sb2 Cu1 Cu2 55.893(17) 16_546 16_546
Cu2 Cu1 Cu2 98.39(3) 16_556 16_546
Cu3 Cu1 Cu2 64.408(16) 16_656 16_656
Cu3 Cu1 Cu2 64.409(16) 16_666 16_656
Cu3 Cu1 Cu2 151.53(6) 16_556 16_656
Cu4 Cu1 Cu2 60.93(3) . 16_656
Sb2 Cu1 Cu2 127.535(5) 16_556 16_656
Sb2 Cu1 Cu2 55.893(17) 16_656 16_656
Sb2 Cu1 Cu2 127.534(5) 16_546 16_656
Cu2 Cu1 Cu2 98.39(3) 16_556 16_656
Cu2 Cu1 Cu2 98.39(3) 16_546 16_656
Cu2 Cu2 Sb2 180.0 16_556 .
Cu2 Cu2 Sb1 61.62(5) 16_556 3_665
Sb2 Cu2 Sb1 118.38(4) . 3_665
Cu2 Cu2 Sb1 61.62(5) 16_556 2_665
Sb2 Cu2 Sb1 118.38(5) . 2_665
Sb1 Cu2 Sb1 5.4(3) 3_665 2_665
Cu2 Cu2 Sb1 61.62(5) 16_556 2
Sb2 Cu2 Sb1 118.38(5) . 2
Sb1 Cu2 Sb1 99.27(6) 3_665 2
Sb1 Cu2 Sb1 103.3(2) 2_665 2
Cu2 Cu2 Sb1 61.62(4) 16_556 .
Sb2 Cu2 Sb1 118.38(4) . .
Sb1 Cu2 Sb1 95.0(3) 3_665 .
Sb1 Cu2 Sb1 99.27(6) 2_665 .
Sb1 Cu2 Sb1 5.4(3) 2 .
Cu2 Cu2 Sb1 61.62(5) 16_556 1_565
Sb2 Cu2 Sb1 118.38(5) . 1_565
Sb1 Cu2 Sb1 99.27(6) 3_665 1_565
Sb1 Cu2 Sb1 95.0(3) 2_665 1_565
Sb1 Cu2 Sb1 99.27(6) 2 1_565
Sb1 Cu2 Sb1 103.3(2) . 1_565
Cu2 Cu2 Sb1 61.62(5) 16_556 3_565
Sb2 Cu2 Sb1 118.38(5) . 3_565
Sb1 Cu2 Sb1 103.3(2) 3_665 3_565
Sb1 Cu2 Sb1 99.27(6) 2_665 3_565
Sb1 Cu2 Sb1 95.0(3) 2 3_565
Sb1 Cu2 Sb1 99.27(6) . 3_565
Sb1 Cu2 Sb1 5.4(3) 1_565 3_565
Cu2 Cu2 Cu4 62.313(16) 16_556 .
Sb2 Cu2 Cu4 117.686(16) . .
Sb1 Cu2 Cu4 49.76(18) 3_665 .
Sb1 Cu2 Cu4 55.00(16) 2_665 .
Sb1 Cu2 Cu4 55.00(16) 2 .
Sb1 Cu2 Cu4 49.76(18) . .
Sb1 Cu2 Cu4 123.86(6) 1_565 .
Sb1 Cu2 Cu4 123.86(6) 3_565 .
Cu2 Cu2 Cu4 62.314(16) 16_556 1_565
Sb2 Cu2 Cu4 117.686(16) . 1_565
Sb1 Cu2 Cu4 55.00(16) 3_665 1_565
Sb1 Cu2 Cu4 49.76(18) 2_665 1_565
Sb1 Cu2 Cu4 123.86(6) 2 1_565
Sb1 Cu2 Cu4 123.86(6) . 1_565
Sb1 Cu2 Cu4 49.76(18) 1_565 1_565
Sb1 Cu2 Cu4 55.00(16) 3_565 1_565
Cu4 Cu2 Cu4 100.15(2) . 1_565
Cu2 Cu2 Cu4 62.314(16) 16_556 1_455
Sb2 Cu2 Cu4 117.686(16) . 1_455
Sb1 Cu2 Cu4 123.86(6) 3_665 1_455
Sb1 Cu2 Cu4 123.86(6) 2_665 1_455
Sb1 Cu2 Cu4 49.76(18) 2 1_455
Sb1 Cu2 Cu4 55.00(16) . 1_455
Sb1 Cu2 Cu4 55.00(16) 1_565 1_455
Sb1 Cu2 Cu4 49.76(18) 3_565 1_455
Cu4 Cu2 Cu4 100.15(2) . 1_455
Cu4 Cu2 Cu4 100.15(2) 1_565 1_455
Cu2 Cu2 Cu1 119.07(3) 16_556 16_556
Sb2 Cu2 Cu1 60.93(3) . 16_556
Sb1 Cu2 Cu1 79.12(10) 3_665 16_556
Sb1 Cu2 Cu1 83.26(16) 2_665 16_556
Sb1 Cu2 Cu1 83.26(16) 2 16_556
Sb1 Cu2 Cu1 79.12(10) . 16_556
Sb1 Cu2 Cu1 177.22(16) 1_565 16_556
Sb1 Cu2 Cu1 177.22(16) 3_565 16_556
Cu4 Cu2 Cu1 56.75(2) . 16_556
Cu4 Cu2 Cu1 127.787(6) 1_565 16_556
Cu4 Cu2 Cu1 127.787(6) 1_455 16_556
Cu1 Cu3 Cu1 119.990(1) 16_556 16_446
Cu1 Cu3 Cu1 119.989(1) 16_556 16_456
Cu1 Cu3 Cu1 119.989(1) 16_446 16_456
Cu1 Cu3 Sb1 90.99(10) 16_556 3
Cu1 Cu3 Sb1 86.2(2) 16_446 3
Cu1 Cu3 Sb1 90.99(10) 16_456 3
Cu1 Cu3 Sb1 86.2(2) 16_556 .
Cu1 Cu3 Sb1 90.99(11) 16_446 .
Cu1 Cu3 Sb1 90.99(10) 16_456 .
Sb1 Cu3 Sb1 5.5(3) 3 .
Cu1 Cu3 Sb1 90.99(10) 16_556 2
Cu1 Cu3 Sb1 90.99(10) 16_446 2
Cu1 Cu3 Sb1 86.2(2) 16_456 2
Sb1 Cu3 Sb1 5.5(3) 3 2
Sb1 Cu3 Sb1 5.5(3) . 2
Cu1 Cu3 Sb2 154.24(5) 16_556 1_445
Cu1 Cu3 Sb2 63.676(16) 16_446 1_445
Cu1 Cu3 Sb2 63.677(16) 16_456 1_445
Sb1 Cu3 Sb2 114.74(11) 3 1_445
Sb1 Cu3 Sb2 119.5(2) . 1_445
Sb1 Cu3 Sb2 114.74(11) 2 1_445
Cu1 Cu3 Sb2 63.677(16) 16_556 1_545
Cu1 Cu3 Sb2 63.677(16) 16_446 1_545
Cu1 Cu3 Sb2 154.24(5) 16_456 1_545
Sb1 Cu3 Sb2 114.74(10) 3 1_545
Sb1 Cu3 Sb2 114.74(10) . 1_545
Sb1 Cu3 Sb2 119.5(2) 2 1_545
Sb2 Cu3 Sb2 101.80(2) 1_445 1_545
Cu1 Cu3 Sb2 63.677(16) 16_556 .
Cu1 Cu3 Sb2 154.24(5) 16_446 .
Cu1 Cu3 Sb2 63.678(16) 16_456 .
Sb1 Cu3 Sb2 119.5(2) 3 .
Sb1 Cu3 Sb2 114.74(11) . .
Sb1 Cu3 Sb2 114.74(11) 2 .
Sb2 Cu3 Sb2 101.80(2) 1_445 .
Sb2 Cu3 Sb2 101.80(2) 1_545 .
Cu1 Cu3 Cu2 63.884(18) 16_556 .
Cu1 Cu3 Cu2 149.89(5) 16_446 .
Cu1 Cu3 Cu2 63.885(18) 16_456 .
Sb1 Cu3 Cu2 63.6(2) 3 .
Sb1 Cu3 Cu2 58.94(10) . .
Sb1 Cu3 Cu2 58.94(10) 2 .
Sb2 Cu3 Cu2 127.487(4) 1_445 .
Sb2 Cu3 Cu2 127.487(4) 1_545 .
Sb2 Cu3 Cu2 55.870(17) . .
Cu1 Cu3 Cu2 149.89(5) 16_556 1_445
Cu1 Cu3 Cu2 63.884(18) 16_446 1_445
Cu1 Cu3 Cu2 63.886(18) 16_456 1_445
Sb1 Cu3 Cu2 58.94(10) 3 1_445
Sb1 Cu3 Cu2 63.6(2) . 1_445
Sb1 Cu3 Cu2 58.94(10) 2 1_445
Sb2 Cu3 Cu2 55.870(17) 1_445 1_445
Sb2 Cu3 Cu2 127.487(4) 1_545 1_445
Sb2 Cu3 Cu2 127.488(4) . 1_445
Cu2 Cu3 Cu2 97.81(3) . 1_445
Cu1 Cu3 Cu2 63.885(18) 16_556 1_545
Cu1 Cu3 Cu2 63.885(18) 16_446 1_545
Cu1 Cu3 Cu2 149.89(5) 16_456 1_545
Sb1 Cu3 Cu2 58.94(10) 3 1_545
Sb1 Cu3 Cu2 58.94(10) . 1_545
Sb1 Cu3 Cu2 63.6(2) 2 1_545
Sb2 Cu3 Cu2 127.487(4) 1_445 1_545
Sb2 Cu3 Cu2 55.869(17) 1_545 1_545
Sb2 Cu3 Cu2 127.488(4) . 1_545
Cu2 Cu3 Cu2 97.81(3) . 1_545
Cu2 Cu3 Cu2 97.81(3) 1_445 1_545
Sb1 Cu4 Sb1 120.000(2) 2_655 .
Sb1 Cu4 Sb1 120.000(3) 2_655 3_665
Sb1 Cu4 Sb1 120.000(1) . 3_665
Sb1 Cu4 Sb1 2.90(18) 2_655 1_655
Sb1 Cu4 Sb1 122.90(18) . 1_655
Sb1 Cu4 Sb1 117.10(18) 3_665 1_655
Sb1 Cu4 Sb1 2.90(18) 2_655 3_655
Sb1 Cu4 Sb1 117.10(18) . 3_655
Sb1 Cu4 Sb1 122.90(18) 3_665 3_655
Sb1 Cu4 Sb1 5.8(4) 1_655 3_655
Sb1 Cu4 Sb1 117.10(18) 2_655 1_665
Sb1 Cu4 Sb1 122.90(18) . 1_665
Sb1 Cu4 Sb1 2.90(17) 3_665 1_665
Sb1 Cu4 Sb1 114.2(4) 1_655 1_665
Sb1 Cu4 Sb1 120.000(1) 3_655 1_665
Sb1 Cu4 Sb1 117.10(18) 2_655 3
Sb1 Cu4 Sb1 2.90(18) . 3
Sb1 Cu4 Sb1 122.90(18) 3_665 3
Sb1 Cu4 Sb1 120.000(2) 1_655 3
Sb1 Cu4 Sb1 114.2(4) 3_655 3
Sb1 Cu4 Sb1 125.8(4) 1_665 3
Sb1 Cu4 Sb1 122.90(18) 2_655 2
Sb1 Cu4 Sb1 2.90(18) . 2
Sb1 Cu4 Sb1 117.10(17) 3_665 2
Sb1 Cu4 Sb1 125.8(4) 1_655 2
Sb1 Cu4 Sb1 120.0 3_655 2
Sb1 Cu4 Sb1 120.0 1_665 2
Sb1 Cu4 Sb1 5.8(4) 3 2
Sb1 Cu4 Sb1 122.90(18) 2_655 2_665
Sb1 Cu4 Sb1 117.10(17) . 2_665
Sb1 Cu4 Sb1 2.90(18) 3_665 2_665
Sb1 Cu4 Sb1 120.000(1) 1_655 2_665
Sb1 Cu4 Sb1 125.8(4) 3_655 2_665
Sb1 Cu4 Sb1 5.8(4) 1_665 2_665
Sb1 Cu4 Sb1 120.0 3 2_665
Sb1 Cu4 Sb1 114.2(4) 2 2_665
Sb1 Cu4 Cu1 90.0 2_655 16_556
Sb1 Cu4 Cu1 90.000(1) . 16_556
Sb1 Cu4 Cu1 90.000(2) 3_665 16_556
Sb1 Cu4 Cu1 90.000(1) 1_655 16_556
Sb1 Cu4 Cu1 90.000(1) 3_655 16_556
Sb1 Cu4 Cu1 90.000(2) 1_665 16_556
Sb1 Cu4 Cu1 90.000(2) 3 16_556
Sb1 Cu4 Cu1 90.0 2 16_556
Sb1 Cu4 Cu1 90.0 2_665 16_556
Sb1 Cu4 Cu1 90.0 2_655 .
Sb1 Cu4 Cu1 90.000(1) . .
Sb1 Cu4 Cu1 90.000(1) 3_665 .
Sb1 Cu4 Cu1 90.0 1_655 .
Sb1 Cu4 Cu1 90.0 3_655 .
Sb1 Cu4 Cu1 90.000(1) 1_665 .
Sb1 Cu4 Cu1 90.000(1) 3 .
Sb1 Cu4 Cu1 90.0 2 .
Sb1 Cu4 Cu1 90.0 2_665 .
Cu1 Cu4 Cu1 180.0 16_556 .
Sb1 Cu4 Cu2 152.315(16) 2_655 16_556
Sb1 Cu4 Cu2 63.720(4) . 16_556
Sb1 Cu4 Cu2 63.720(4) 3_665 16_556
Sb1 Cu4 Cu2 152.18(2) 1_655 16_556
Sb1 Cu4 Cu2 152.18(2) 3_655 16_556
Sb1 Cu4 Cu2 66.21(15) 1_665 16_556
Sb1 Cu4 Cu2 66.21(15) 3 16_556
Sb1 Cu4 Cu2 61.25(15) 2 16_556
Sb1 Cu4 Cu2 61.25(15) 2_665 16_556
Cu1 Cu4 Cu2 117.685(16) 16_556 16_556
Cu1 Cu4 Cu2 62.315(16) . 16_556
Sb2 Na1 Sb2 180.0 . 13
Sb2 Na1 Sb2 99.020(9) . 13_665
Sb2 Na1 Sb2 80.980(9) 13 13_665
Sb2 Na1 Sb2 80.980(9) . 1_445
Sb2 Na1 Sb2 99.020(9) 13 1_445
Sb2 Na1 Sb2 180.000(12) 13_665 1_445
Sb2 Na1 Sb2 80.981(9) . 1_545
Sb2 Na1 Sb2 99.021(9) 13 1_545
Sb2 Na1 Sb2 99.021(9) 13_665 1_545
Sb2 Na1 Sb2 80.979(9) 1_445 1_545
Sb2 Na1 Sb2 99.019(9) . 13_565
Sb2 Na1 Sb2 80.979(9) 13 13_565
Sb2 Na1 Sb2 80.979(9) 13_665 13_565
Sb2 Na1 Sb2 99.021(9) 1_445 13_565
Sb2 Na1 Sb2 180.000(12) 1_545 13_565
Sb2 Na1 Cu3 131.429(6) . 13
Sb2 Na1 Cu3 48.570(6) 13 13
Sb2 Na1 Cu3 48.570(6) 13_665 13
Sb2 Na1 Cu3 131.430(6) 1_445 13
Sb2 Na1 Cu3 131.430(6) 1_545 13
Sb2 Na1 Cu3 48.570(6) 13_565 13
Sb2 Na1 Cu3 48.571(6) . .
Sb2 Na1 Cu3 131.431(6) 13 .
Sb2 Na1 Cu3 131.430(6) 13_665 .
Sb2 Na1 Cu3 48.570(6) 1_445 .
Sb2 Na1 Cu3 48.570(6) 1_545 .
Sb2 Na1 Cu3 131.430(6) 13_565 .
Cu3 Na1 Cu3 180.0 13 .
Sb2 Na1 Na1 49.509(5) . 1_665
Sb2 Na1 Na1 130.490(5) 13 1_665
Sb2 Na1 Na1 49.510(5) 13_665 1_665
Sb2 Na1 Na1 130.490(5) 1_445 1_665
Sb2 Na1 Na1 90.0 1_545 1_665
Sb2 Na1 Na1 90.0 13_565 1_665
Cu3 Na1 Na1 90.0 13 1_665
Cu3 Na1 Na1 90.0 . 1_665
Sb2 Na1 Na1 130.491(5) . 1_445
Sb2 Na1 Na1 49.510(5) 13 1_445
Sb2 Na1 Na1 130.490(5) 13_665 1_445
Sb2 Na1 Na1 49.510(5) 1_445 1_445
Sb2 Na1 Na1 90.0 1_545 1_445
Sb2 Na1 Na1 90.0 13_565 1_445
Cu3 Na1 Na1 90.0 13 1_445
Cu3 Na1 Na1 90.0 . 1_445
Na1 Na1 Na1 180.0 1_665 1_445
Sb2 Na1 Na1 130.491(5) . 1_545
Sb2 Na1 Na1 49.511(5) 13 1_545
Sb2 Na1 Na1 90.0 13_665 1_545
Sb2 Na1 Na1 90.0 1_445 1_545
Sb2 Na1 Na1 49.510(5) 1_545 1_545
Sb2 Na1 Na1 130.490(5) 13_565 1_545
Cu3 Na1 Na1 90.0 13 1_545
Cu3 Na1 Na1 90.0 . 1_545
Na1 Na1 Na1 120.0 1_665 1_545
Na1 Na1 Na1 60.0 1_445 1_545
Sb2 Na1 Na1 90.0 . 1_455
Sb2 Na1 Na1 90.0 13 1_455
Sb2 Na1 Na1 130.489(5) 13_665 1_455
Sb2 Na1 Na1 49.511(5) 1_445 1_455
Sb2 Na1 Na1 130.490(5) 1_545 1_455
Sb2 Na1 Na1 49.510(5) 13_565 1_455
Cu3 Na1 Na1 90.0 13 1_455
Cu3 Na1 Na1 90.0 . 1_455
Na1 Na1 Na1 120.0 1_665 1_455
Na1 Na1 Na1 60.0 1_445 1_455
Na1 Na1 Na1 120.0 1_545 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Sb1 0.254(16) 3
Sb1 Sb1 0.254(16) 2
Sb1 Cu4 2.288(9) .
Sb1 Cu4 2.511(5) 1_445
Sb1 Cu4 2.511(5) 1_455
Sb1 Cu3 2.6598(10) .
Sb1 Cu3 2.6599(10) 16_556
Sb1 Cu2 2.688(4) 16_556
Sb1 Cu2 2.688(4) 1_545
Sb1 Cu2 2.688(4) 16_546
Sb1 Cu2 2.688(4) .
Sb1 Cu2 2.880(8) 1_445
Sb2 Cu2 2.5843(9) .
Sb2 Cu3 2.7167(4) 1_565
Sb2 Cu3 2.7167(4) 1_665
Sb2 Cu3 2.7168(4) .
Sb2 Cu1 2.7280(6) 16_556
Sb2 Cu1 2.7281(6) 16_566
Sb2 Cu1 2.7281(6) 16_456
Sb2 Na1 3.2469(3) .
Sb2 Na1 3.2469(3) 1_565
Sb2 Na1 3.2469(3) 1_665
Cu1 Cu3 2.43459(12) 16_656
Cu1 Cu3 2.43459(12) 16_666
Cu1 Cu3 2.43459(12) 16_556
Cu1 Cu4 2.6305(12) .
Cu1 Cu2 2.7853(7) 16_556
Cu1 Cu2 2.7853(7) 16_546
Cu1 Cu2 2.7853(7) 16_656
Cu2 Cu2 2.5547(17) 16_556
Cu2 Cu4 2.7492(4) .
Cu2 Cu4 2.7492(4) 1_565
Cu2 Cu4 2.7492(4) 1_455
Na1 Na1 4.2166(2) 1_665
Na1 Na1 4.2166(2) 1_445
Na1 Na1 4.2166(2) 1_545
Na1 Na1 4.2166(2) 1_455
