#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316268.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_4316268
loop_
_publ_author_name
'Wu-Zui Zheng'
'Peng Wang'
'Li-Ming Wu'
'Ling Chen'
_publ_section_title
;
 Synthesis, Crystal and Electronic Structures, and Physical Properties of
 Caged Ternary Cu-Rich Antimonide: BaCu7.31(3)Sb5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7491
_journal_page_last               7496
_journal_paper_doi               10.1021/ic100790r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ba Cu7.31 Sb5'
_chemical_formula_sum            'Ba Cu7.31 Sb5'
_chemical_formula_weight         1210.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.0154(4)
_cell_length_b                   7.0154(4)
_cell_length_c                   12.5423(14)
_cell_measurement_reflns_used    1419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4217
_cell_measurement_theta_min      3.2483
_cell_volume                     534.58(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3865
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    30.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    7.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.0970
_exptl_crystal_size_mid          0.0940
_exptl_crystal_size_min          0.0790
_refine_diff_density_max         1.785
_refine_diff_density_min         -2.829
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0299
_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)+(0.0000P)²+21.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                268
_reflns_number_total             269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100790r_si_001.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316268
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.0166(4) Uani 1 12 d S . .
Cu1 Cu 0.54223(11) 0.0845(2) 0.10136(10) 0.0160(4) Uani 1 2 d S . .
Cu2 Cu 0.2186(4) 0.4372(8) 0.2500 0.0247(16) Uani 0.437(9) 4 d SP . .
Sb1 Sb 0.3333 0.6667 0.07124(9) 0.0106(3) Uani 1 6 d S . .
Sb2 Sb 0.84771(10) 0.6954(2) 0.2500 0.0335(4) Uani 1 4 d S . .
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
Sb2 Ba1 Sb2 180.00(6) 14_455 2_655 ?
Sb2 Ba1 Sb2 52.23(3) 14_455 15_545 ?
Sb2 Ba1 Sb2 127.77(3) 2_655 15_545 ?
Sb2 Ba1 Sb2 127.77(3) 14_455 3_565 ?
Sb2 Ba1 Sb2 52.23(3) 2_655 3_565 ?
Sb2 Ba1 Sb2 180.0 15_545 3_565 ?
Sb2 Ba1 Sb2 52.23(3) 14_455 13_665 ?
Sb2 Ba1 Sb2 127.77(3) 2_655 13_665 ?
Sb2 Ba1 Sb2 52.23(3) 15_545 13_665 ?
Sb2 Ba1 Sb2 127.77(3) 3_565 13_665 ?
Sb2 Ba1 Sb2 127.77(3) 14_455 1_445 ?
Sb2 Ba1 Sb2 52.23(3) 2_655 1_445 ?
Sb2 Ba1 Sb2 127.77(3) 15_545 1_445 ?
Sb2 Ba1 Sb2 52.23(3) 3_565 1_445 ?
Sb2 Ba1 Sb2 180.00(6) 13_665 1_445 ?
Sb2 Ba1 Cu1 85.14(2) 14_455 3 ?
Sb2 Ba1 Cu1 94.86(2) 2_655 3 ?
Sb2 Ba1 Cu1 102.79(2) 15_545 3 ?
Sb2 Ba1 Cu1 77.21(2) 3_565 3 ?
Sb2 Ba1 Cu1 137.33(2) 13_665 3 ?
Sb2 Ba1 Cu1 42.67(2) 1_445 3 ?
Sb2 Ba1 Cu1 42.67(2) 14_455 13 ?
Sb2 Ba1 Cu1 137.33(2) 2_655 13 ?
Sb2 Ba1 Cu1 94.86(2) 15_545 13 ?
Sb2 Ba1 Cu1 85.14(2) 3_565 13 ?
Sb2 Ba1 Cu1 77.21(2) 13_665 13 ?
Sb2 Ba1 Cu1 102.79(2) 1_445 13 ?
Cu1 Ba1 Cu1 70.787(19) 3 13 ?
Sb2 Ba1 Cu1 137.33(2) 14_455 . ?
Sb2 Ba1 Cu1 42.67(2) 2_655 . ?
Sb2 Ba1 Cu1 85.14(2) 15_545 . ?
Sb2 Ba1 Cu1 94.86(2) 3_565 . ?
Sb2 Ba1 Cu1 102.79(2) 13_665 . ?
Sb2 Ba1 Cu1 77.21(2) 1_445 . ?
Cu1 Ba1 Cu1 109.213(19) 3 . ?
Cu1 Ba1 Cu1 180.00(6) 13 . ?
Sb2 Ba1 Cu1 94.86(2) 14_455 15 ?
Sb2 Ba1 Cu1 85.14(2) 2_655 15 ?
Sb2 Ba1 Cu1 77.21(2) 15_545 15 ?
Sb2 Ba1 Cu1 102.79(2) 3_565 15 ?
Sb2 Ba1 Cu1 42.67(2) 13_665 15 ?
Sb2 Ba1 Cu1 137.33(2) 1_445 15 ?
Cu1 Ba1 Cu1 180.00(4) 3 15 ?
Cu1 Ba1 Cu1 109.213(19) 13 15 ?
Cu1 Ba1 Cu1 70.787(19) . 15 ?
Sb2 Ba1 Cu1 77.21(2) 14_455 14 ?
Sb2 Ba1 Cu1 102.79(2) 2_655 14 ?
Sb2 Ba1 Cu1 42.67(2) 15_545 14 ?
Sb2 Ba1 Cu1 137.33(2) 3_565 14 ?
Sb2 Ba1 Cu1 94.86(2) 13_665 14 ?
Sb2 Ba1 Cu1 85.14(2) 1_445 14 ?
Cu1 Ba1 Cu1 70.787(19) 3 14 ?
Cu1 Ba1 Cu1 109.213(19) 13 14 ?
Cu1 Ba1 Cu1 70.787(19) . 14 ?
Cu1 Ba1 Cu1 109.213(19) 15 14 ?
Sb2 Ba1 Cu1 102.79(2) 14_455 2 ?
Sb2 Ba1 Cu1 77.21(2) 2_655 2 ?
Sb2 Ba1 Cu1 137.33(2) 15_545 2 ?
Sb2 Ba1 Cu1 42.67(2) 3_565 2 ?
Sb2 Ba1 Cu1 85.14(2) 13_665 2 ?
Sb2 Ba1 Cu1 94.86(2) 1_445 2 ?
Cu1 Ba1 Cu1 109.213(19) 3 2 ?
Cu1 Ba1 Cu1 70.787(19) 13 2 ?
Cu1 Ba1 Cu1 109.213(19) . 2 ?
Cu1 Ba1 Cu1 70.787(19) 15 2 ?
Cu1 Ba1 Cu1 180.00(5) 14 2 ?
Sb1 Cu1 Cu1 148.936(10) 1_545 2_655 ?
Sb1 Cu1 Cu1 148.936(10) 1_545 3_665 ?
Cu1 Cu1 Cu1 60.0 2_655 3_665 ?
Sb1 Cu1 Sb1 116.47(5) 1_545 13_665 ?
Cu1 Cu1 Sb1 60.27(3) 2_655 13_665 ?
Cu1 Cu1 Sb1 60.27(3) 3_665 13_665 ?
Sb1 Cu1 Sb2 104.65(4) 1_545 2_655 ?
Cu1 Cu1 Sb2 102.76(3) 2_655 2_655 ?
Cu1 Cu1 Sb2 60.96(3) 3_665 2_655 ?
Sb1 Cu1 Sb2 118.63(4) 13_665 2_655 ?
Sb1 Cu1 Sb2 104.65(4) 1_545 3_665 ?
Cu1 Cu1 Sb2 60.96(3) 2_655 3_665 ?
Cu1 Cu1 Sb2 102.76(3) 3_665 3_665 ?
Sb1 Cu1 Sb2 118.63(4) 13_665 3_665 ?
Sb2 Cu1 Sb2 89.87(5) 2_655 3_665 ?
Sb1 Cu1 Cu1 59.55(6) 1_545 13_655 ?
Cu1 Cu1 Cu1 108.92(5) 2_655 13_655 ?
Cu1 Cu1 Cu1 108.92(5) 3_665 13_655 ?
Sb1 Cu1 Cu1 56.92(5) 13_665 13_655 ?
Sb2 Cu1 Cu1 134.28(3) 2_655 13_655 ?
Sb2 Cu1 Cu1 134.28(3) 3_665 13_655 ?
Sb1 Cu1 Cu2 57.58(7) 1_545 3 ?
Cu1 Cu1 Cu2 139.64(3) 2_655 3 ?
Cu1 Cu1 Cu2 110.09(9) 3_665 3 ?
Sb1 Cu1 Cu2 153.54(8) 13_665 3 ?
Sb2 Cu1 Cu2 49.85(9) 2_655 3 ?
Sb2 Cu1 Cu2 86.93(6) 3_665 3 ?
Cu1 Cu1 Cu2 111.12(7) 13_655 3 ?
Sb1 Cu1 Cu2 57.58(7) 1_545 2_655 ?
Cu1 Cu1 Cu2 110.09(9) 2_655 2_655 ?
Cu1 Cu1 Cu2 139.64(3) 3_665 2_655 ?
Sb1 Cu1 Cu2 153.54(8) 13_665 2_655 ?
Sb2 Cu1 Cu2 86.93(6) 2_655 2_655 ?
Sb2 Cu1 Cu2 49.85(9) 3_665 2_655 ?
Cu1 Cu1 Cu2 111.12(7) 13_655 2_655 ?
Cu2 Cu1 Cu2 49.48(19) 3 2_655 ?
Sb1 Cu1 Ba1 79.37(2) 1_545 . ?
Cu1 Cu1 Ba1 125.71(2) 2_655 . ?
Cu1 Cu1 Ba1 69.65(2) 3_665 . ?
Sb1 Cu1 Ba1 78.54(2) 13_665 . ?
Sb2 Cu1 Ba1 66.189(19) 2_655 . ?
Sb2 Cu1 Ba1 155.78(4) 3_665 . ?
Cu1 Cu1 Ba1 68.653(19) 13_655 . ?
Cu2 Cu1 Ba1 75.01(8) 3 . ?
Cu2 Cu1 Ba1 121.40(10) 2_655 . ?
Sb1 Cu1 Ba1 79.37(2) 1_545 1_655 ?
Cu1 Cu1 Ba1 69.65(2) 2_655 1_655 ?
Cu1 Cu1 Ba1 125.71(2) 3_665 1_655 ?
Sb1 Cu1 Ba1 78.54(2) 13_665 1_655 ?
Sb2 Cu1 Ba1 155.78(4) 2_655 1_655 ?
Sb2 Cu1 Ba1 66.189(19) 3_665 1_655 ?
Cu1 Cu1 Ba1 68.653(19) 13_655 1_655 ?
Cu2 Cu1 Ba1 121.40(10) 3 1_655 ?
Cu2 Cu1 Ba1 75.01(8) 2_655 1_655 ?
Ba1 Cu1 Ba1 137.31(4) . 1_655 ?
Sb2 Cu2 Sb2 85.59(17) 2_655 3_565 ?
Sb2 Cu2 Cu2 107.20(9) 2_655 2_665 ?
Sb2 Cu2 Cu2 167.20(8) 3_565 2_665 ?
Sb2 Cu2 Cu2 167.20(8) 2_655 3_565 ?
Sb2 Cu2 Cu2 107.20(8) 3_565 3_565 ?
Cu2 Cu2 Cu2 60.000(1) 2_665 3_565 ?
Sb2 Cu2 Sb1 112.80(3) 2_655 16_556 ?
Sb2 Cu2 Sb1 112.80(3) 3_565 16_556 ?
Cu2 Cu2 Sb1 62.79(8) 2_665 16_556 ?
Cu2 Cu2 Sb1 62.79(8) 3_565 16_556 ?
Sb2 Cu2 Sb1 112.80(3) 2_655 . ?
Sb2 Cu2 Sb1 112.80(3) 3_565 . ?
Cu2 Cu2 Sb1 62.79(8) 2_665 . ?
Cu2 Cu2 Sb1 62.79(8) 3_565 . ?
Sb1 Cu2 Sb1 116.25(18) 16_556 . ?
Sb2 Cu2 Cu1 123.33(14) 2_655 2 ?
Sb2 Cu2 Cu1 60.93(4) 3_565 2 ?
Cu2 Cu2 Cu1 110.09(9) 2_665 2 ?
Cu2 Cu2 Cu1 65.26(9) 3_565 2 ?
Sb1 Cu2 Cu1 121.73(11) 16_556 2 ?
Sb1 Cu2 Cu1 55.14(4) . 2 ?
Sb2 Cu2 Cu1 123.33(14) 2_655 17_556 ?
Sb2 Cu2 Cu1 60.93(4) 3_565 17_556 ?
Cu2 Cu2 Cu1 110.09(9) 2_665 17_556 ?
Cu2 Cu2 Cu1 65.26(9) 3_565 17_556 ?
Sb1 Cu2 Cu1 55.14(4) 16_556 17_556 ?
Sb1 Cu2 Cu1 121.73(11) . 17_556 ?
Cu1 Cu2 Cu1 80.51(5) 2 17_556 ?
Sb2 Cu2 Cu1 60.93(4) 2_655 18_666 ?
Sb2 Cu2 Cu1 123.33(14) 3_565 18_666 ?
Cu2 Cu2 Cu1 65.26(9) 2_665 18_666 ?
Cu2 Cu2 Cu1 110.09(9) 3_565 18_666 ?
Sb1 Cu2 Cu1 55.14(4) 16_556 18_666 ?
Sb1 Cu2 Cu1 121.73(11) . 18_666 ?
Cu1 Cu2 Cu1 175.0(2) 2 18_666 ?
Cu1 Cu2 Cu1 99.27(5) 17_556 18_666 ?
Sb2 Cu2 Cu1 60.93(4) 2_655 3_665 ?
Sb2 Cu2 Cu1 123.33(14) 3_565 3_665 ?
Cu2 Cu2 Cu1 65.26(9) 2_665 3_665 ?
Cu2 Cu2 Cu1 110.09(9) 3_565 3_665 ?
Sb1 Cu2 Cu1 121.73(11) 16_556 3_665 ?
Sb1 Cu2 Cu1 55.14(4) . 3_665 ?
Cu1 Cu2 Cu1 99.27(5) 2 3_665 ?
Cu1 Cu2 Cu1 175.0(2) 17_556 3_665 ?
Cu1 Cu2 Cu1 80.51(5) 18_666 3_665 ?
Cu1 Sb1 Cu1 117.872(19) 1_565 2 ?
Cu1 Sb1 Cu1 117.872(19) 1_565 3_665 ?
Cu1 Sb1 Cu1 117.872(19) 2 3_665 ?
Cu1 Sb1 Cu2 67.28(5) 1_565 3_565 ?
Cu1 Sb1 Cu2 67.28(5) 2 3_565 ?
Cu1 Sb1 Cu2 113.41(10) 3_665 3_565 ?
Cu1 Sb1 Cu2 67.28(5) 1_565 2_665 ?
Cu1 Sb1 Cu2 113.41(10) 2 2_665 ?
Cu1 Sb1 Cu2 67.28(5) 3_665 2_665 ?
Cu2 Sb1 Cu2 54.43(15) 3_565 2_665 ?
Cu1 Sb1 Cu2 113.41(10) 1_565 . ?
Cu1 Sb1 Cu2 67.28(5) 2 . ?
Cu1 Sb1 Cu2 67.28(5) 3_665 . ?
Cu2 Sb1 Cu2 54.43(15) 3_565 . ?
Cu2 Sb1 Cu2 54.43(15) 2_665 . ?
Cu1 Sb1 Cu1 113.82(3) 1_565 14_565 ?
Cu1 Sb1 Cu1 63.53(5) 2 14_565 ?
Cu1 Sb1 Cu1 113.82(3) 3_665 14_565 ?
Cu2 Sb1 Cu1 123.03(8) 3_565 14_565 ?
Cu2 Sb1 Cu1 176.94(10) 2_665 14_565 ?
Cu2 Sb1 Cu1 123.03(8) . 14_565 ?
Cu1 Sb1 Cu1 63.53(5) 1_565 13_665 ?
Cu1 Sb1 Cu1 113.82(3) 2 13_665 ?
Cu1 Sb1 Cu1 113.82(3) 3_665 13_665 ?
Cu2 Sb1 Cu1 123.03(8) 3_565 13_665 ?
Cu2 Sb1 Cu1 123.03(8) 2_665 13_665 ?
Cu2 Sb1 Cu1 176.94(10) . 13_665 ?
Cu1 Sb1 Cu1 59.46(5) 14_565 13_665 ?
Cu1 Sb1 Cu1 113.82(3) 1_565 15 ?
Cu1 Sb1 Cu1 113.82(3) 2 15 ?
Cu1 Sb1 Cu1 63.53(5) 3_665 15 ?
Cu2 Sb1 Cu1 176.94(10) 3_565 15 ?
Cu2 Sb1 Cu1 123.03(8) 2_665 15 ?
Cu2 Sb1 Cu1 123.03(8) . 15 ?
Cu1 Sb1 Cu1 59.46(5) 14_565 15 ?
Cu1 Sb1 Cu1 59.46(5) 13_665 15 ?
Cu2 Sb2 Cu2 154.41(17) 3_665 2_665 ?
Cu2 Sb2 Cu1 126.30(5) 3_665 3_665 ?
Cu2 Sb2 Cu1 69.21(6) 2_665 3_665 ?
Cu2 Sb2 Cu1 126.30(5) 3_665 18_666 ?
Cu2 Sb2 Cu1 69.21(6) 2_665 18_666 ?
Cu1 Sb2 Cu1 87.45(5) 3_665 18_666 ?
Cu2 Sb2 Cu1 69.21(6) 3_665 2_655 ?
Cu2 Sb2 Cu1 126.30(5) 2_665 2_655 ?
Cu1 Sb2 Cu1 58.09(6) 3_665 2_655 ?
Cu1 Sb2 Cu1 115.27(7) 18_666 2_655 ?
Cu2 Sb2 Cu1 69.21(6) 3_665 17_656 ?
Cu2 Sb2 Cu1 126.30(5) 2_665 17_656 ?
Cu1 Sb2 Cu1 115.27(6) 3_665 17_656 ?
Cu1 Sb2 Cu1 58.09(6) 18_666 17_656 ?
Cu1 Sb2 Cu1 87.45(5) 2_655 17_656 ?
Cu2 Sb2 Sb2 47.20(9) 3_665 2_765 ?
Cu2 Sb2 Sb2 107.20(9) 2_665 2_765 ?
Cu1 Sb2 Sb2 134.94(3) 3_665 2_765 ?
Cu1 Sb2 Sb2 134.94(3) 18_666 2_765 ?
Cu1 Sb2 Sb2 102.76(3) 2_655 2_765 ?
Cu1 Sb2 Sb2 102.76(3) 17_656 2_765 ?
Cu2 Sb2 Sb2 107.20(9) 3_665 3_675 ?
Cu2 Sb2 Sb2 47.20(9) 2_665 3_675 ?
Cu1 Sb2 Sb2 102.76(3) 3_665 3_675 ?
Cu1 Sb2 Sb2 102.76(3) 18_666 3_675 ?
Cu1 Sb2 Sb2 134.94(3) 2_655 3_675 ?
Cu1 Sb2 Sb2 134.94(3) 17_656 3_675 ?
Sb2 Sb2 Sb2 60.0 2_765 3_675 ?
Cu2 Sb2 Ba1 83.54(4) 3_665 4_665 ?
Cu2 Sb2 Ba1 83.54(4) 2_665 4_665 ?
Cu1 Sb2 Ba1 150.15(3) 3_665 4_665 ?
Cu1 Sb2 Ba1 71.14(2) 18_666 4_665 ?
Cu1 Sb2 Ba1 150.15(3) 2_655 4_665 ?
Cu1 Sb2 Ba1 71.14(2) 17_656 4_665 ?
Sb2 Sb2 Ba1 63.886(14) 2_765 4_665 ?
Sb2 Sb2 Ba1 63.886(14) 3_675 4_665 ?
Cu2 Sb2 Ba1 83.54(4) 3_665 1_665 ?
Cu2 Sb2 Ba1 83.54(4) 2_665 1_665 ?
Cu1 Sb2 Ba1 71.14(2) 3_665 1_665 ?
Cu1 Sb2 Ba1 150.15(3) 18_666 1_665 ?
Cu1 Sb2 Ba1 71.14(2) 2_655 1_665 ?
Cu1 Sb2 Ba1 150.15(3) 17_656 1_665 ?
Sb2 Sb2 Ba1 63.886(14) 2_765 1_665 ?
Sb2 Sb2 Ba1 63.886(14) 3_675 1_665 ?
Ba1 Sb2 Ba1 118.90(3) 4_665 1_665 ?
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
Ba1 Sb2 3.6409(7) 14_455 ?
Ba1 Sb2 3.6409(7) 2_655 ?
Ba1 Sb2 3.6409(7) 15_545 ?
Ba1 Sb2 3.6409(7) 3_565 ?
Ba1 Sb2 3.6409(7) 13_665 ?
Ba1 Sb2 3.6409(7) 1_445 ?
Ba1 Cu1 3.7661(5) 3 ?
Ba1 Cu1 3.7661(5) 13 ?
Ba1 Cu1 3.7661(5) . ?
Ba1 Cu1 3.7661(5) 15 ?
Ba1 Cu1 3.7661(5) 14 ?
Ba1 Cu1 3.7661(5) 2 ?
Cu1 Sb1 2.5663(14) 1_545 ?
Cu1 Cu1 2.619(2) 2_655 ?
Cu1 Cu1 2.619(2) 3_665 ?
Cu1 Sb1 2.6405(16) 13_665 ?
Cu1 Sb2 2.6972(12) 2_655 ?
Cu1 Sb2 2.6972(12) 3_665 ?
Cu1 Cu1 2.742(3) 13_655 ?
Cu1 Cu2 2.8851(12) 3 ?
Cu1 Cu2 2.8851(12) 2_655 ?
Cu1 Ba1 3.7661(5) 1_655 ?
Cu2 Sb2 2.359(4) 2_655 ?
Cu2 Sb2 2.359(4) 3_565 ?
Cu2 Cu2 2.415(9) 2_665 ?
Cu2 Cu2 2.415(9) 3_565 ?
Cu2 Sb1 2.640(3) 16_556 ?
Cu2 Sb1 2.640(3) . ?
Cu2 Cu1 2.8851(12) 2 ?
Cu2 Cu1 2.8851(12) 17_556 ?
Cu2 Cu1 2.8851(12) 18_666 ?
Cu2 Cu1 2.8851(12) 3_665 ?
Sb1 Cu1 2.5663(14) 1_565 ?
Sb1 Cu1 2.5663(14) 2 ?
Sb1 Cu1 2.5663(14) 3_665 ?
Sb1 Cu2 2.640(3) 3_565 ?
Sb1 Cu2 2.640(3) 2_665 ?
Sb1 Cu1 2.6405(16) 14_565 ?
Sb1 Cu1 2.6405(16) 13_665 ?
Sb1 Cu1 2.6405(16) 15 ?
Sb2 Cu2 2.359(4) 3_665 ?
Sb2 Cu2 2.359(4) 2_665 ?
Sb2 Cu1 2.6972(12) 3_665 ?
Sb2 Cu1 2.6972(12) 18_666 ?
Sb2 Cu1 2.6972(12) 2_655 ?
Sb2 Cu1 2.6972(12) 17_656 ?
Sb2 Sb2 3.205(2) 2_765 ?
Sb2 Sb2 3.205(2) 3_675 ?
Sb2 Ba1 3.6409(7) 4_665 ?
Sb2 Ba1 3.6409(7) 1_665 ?
