#------------------------------------------------------------------------------
#$Date: 2021-04-09 11:39:07 +0300 (Fri, 09 Apr 2021) $
#$Revision: 264013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561612.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_1561612
loop_
_publ_author_name
'Liang, I-Chu'
'Bilc, Daniel I.'
'Manoli, Maria'
'Chang, Wei-Yun'
'Lin, Wen-Fu'
'Kyratsi, Theodora'
'Hsu, Kuei-Fang'
_publ_section_title
;
 Syntheses, crystal Structures and electronic Structures of new metal
 chalcoiodides Bi2CuSe3I and Bi6Cu3S10I
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2015.09.030
_journal_volume                  234
_journal_year                    2016
_chemical_formula_moiety         Bi2CuSe3I
_chemical_formula_sum            'Bi Cu0.5 I0.5 Se1.5'
_chemical_formula_weight         422.64
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.243(2)
_cell_length_b                   4.1937(7)
_cell_length_c                   14.647(2)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.86
_cell_volume                     785.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3057
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    65.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       0.00080(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0305
_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)+(0.0319P)²+26.4299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0737
_reflns_d_resolution_high        0.7514
_reflns_number_gt                991
_reflns_number_total             1102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-234-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1561612
_shelx_title                     ' Bi2 in C2/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            909.00
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.33470(4) 0.5000 0.12785(4) 0.02811(17) Uani 1 2 d S . .
Bi2 Bi 0.23622(17) 0.0000 0.35693(14) 0.0320(4) Uani 0.635(5) 2 d SP . .
Bi2A Bi 0.2101(3) 0.0000 0.3699(3) 0.0320(4) Uani 0.365(5) 2 d SP . .
Cu1 Cu 0.5424(4) 0.5000 0.4535(5) 0.0592(16) Uani 0.482(8) 2 d SP . .
Cu2 Cu 0.5000 0.681(4) 0.5000 0.0592(16) Uani 0.146(6) 2 d SP . .
Cu3 Cu 0.4521(9) 0.0000 0.4159(12) 0.0592(16) Uani 0.185(6) 2 d SP . .
Cu4 Cu 0.0000 0.212(8) 0.0000 0.087(9) Uani 0.145(9) 2 d SP . .
Se1 Se 0.36118(10) 0.5000 0.34084(9) 0.0209(3) Uani 1 2 d S . .
Se2 Se 0.18901(10) 0.0000 0.08315(9) 0.0203(3) Uani 1 2 d S . .
Se3 Se 0.37406(9) 0.0000 0.55726(9) 0.0216(3) Uani 1 2 d S . .
I1 I 0.52278(6) 0.0000 0.16506(7) 0.0254(2) Uani 1 2 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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
Se2 Bi1 Se2 96.20(4) . 1_565
Se2 Bi1 Se2 91.34(3) . 7
Se2 Bi1 Se2 91.34(3) 1_565 7
Se2 Bi1 Se1 89.10(3) . .
Se2 Bi1 Se1 89.10(3) 1_565 .
Se2 Bi1 Se1 179.34(4) 7 .
Se2 Bi1 I1 170.63(3) . 1_565
Se2 Bi1 I1 91.57(2) 1_565 1_565
Se2 Bi1 I1 83.23(3) 7 1_565
Se1 Bi1 I1 96.27(3) . 1_565
Se2 Bi1 I1 91.57(2) . .
Se2 Bi1 I1 170.63(3) 1_565 .
Se2 Bi1 I1 83.23(3) 7 .
Se1 Bi1 I1 96.27(3) . .
I1 Bi1 I1 80.25(3) 1_565 .
Se3 Bi2 Cu3 59.6(3) . .
Se3 Bi2 Se1 84.71(6) . .
Cu3 Bi2 Se1 51.71(12) . .
Se3 Bi2 Se1 84.71(6) . 1_545
Cu3 Bi2 Se1 51.71(12) . 1_545
Se1 Bi2 Se1 95.78(9) . 1_545
Se3 Bi2 Se3 79.74(6) . 7_546
Cu3 Bi2 Se3 122.8(2) . 7_546
Se1 Bi2 Se3 163.24(7) . 7_546
Se1 Bi2 Se3 89.00(3) 1_545 7_546
Se3 Bi2 Se3 79.74(6) . 7_556
Cu3 Bi2 Se3 122.8(2) . 7_556
Se1 Bi2 Se3 89.00(3) . 7_556
Se1 Bi2 Se3 163.24(7) 1_545 7_556
Se3 Bi2 Se3 82.17(7) 7_546 7_556
Se3 Bi2A Se3 86.42(9) . 7_546
Se3 Bi2A Se3 86.42(9) . 7_556
Se3 Bi2A Se3 94.93(11) 7_546 7_556
Se3 Bi2A Cu1 94.00(15) . 3_445
Se3 Bi2A Cu1 48.15(6) 7_546 3_445
Se3 Bi2A Cu1 48.15(6) 7_556 3_445
Se3 Bi2A Se1 78.59(8) . .
Se3 Bi2A Se1 164.19(13) 7_546 .
Se3 Bi2A Se1 89.18(3) 7_556 .
Cu1 Bi2A Se1 137.25(6) 3_445 .
Se3 Bi2A Se1 78.59(8) . 1_545
Se3 Bi2A Se1 89.18(3) 7_546 1_545
Se3 Bi2A Se1 164.19(13) 7_556 1_545
Cu1 Bi2A Se1 137.25(6) 3_445 1_545
Se1 Bi2A Se1 83.00(9) . 1_545
Se3 Bi2A Cu3 54.5(3) . .
Se3 Bi2A Cu3 120.80(17) 7_546 .
Se3 Bi2A Cu3 120.80(17) 7_556 .
Cu1 Bi2A Cu3 148.5(3) 3_445 .
Se1 Bi2A Cu3 45.32(12) . .
Se1 Bi2A Cu3 45.32(12) 1_545 .
Cu2 Cu1 Cu2 69.6(12) . 5_666
Cu2 Cu1 Cu1 34.8(6) . 5_666
Cu2 Cu1 Cu1 34.8(6) 5_666 5_666
Cu2 Cu1 Se1 75.9(2) . .
Cu2 Cu1 Se1 75.9(2) 5_666 .
Cu1 Cu1 Se1 72.7(2) 5_666 .
Cu2 Cu1 Cu3 107.4(7) . .
Cu2 Cu1 Cu3 45.5(6) 5_666 .
Cu1 Cu1 Cu3 75.8(4) 5_666 .
Se1 Cu1 Cu3 62.0(3) . .
Cu2 Cu1 Cu3 45.5(6) . 1_565
Cu2 Cu1 Cu3 107.4(7) 5_666 1_565
Cu1 Cu1 Cu3 75.8(4) 5_666 1_565
Se1 Cu1 Cu3 62.0(3) . 1_565
Cu3 Cu1 Cu3 122.3(6) . 1_565
Cu2 Cu1 Se3 83.6(6) . 5_666
Cu2 Cu1 Se3 149.8(6) 5_666 5_666
Cu1 Cu1 Se3 117.27(18) 5_666 5_666
Se1 Cu1 Se3 111.44(14) . 5_666
Cu3 Cu1 Se3 164.1(5) . 5_666
Cu3 Cu1 Se3 57.5(3) 1_565 5_666
Cu2 Cu1 Se3 149.8(6) . 5_656
Cu2 Cu1 Se3 83.6(6) 5_666 5_656
Cu1 Cu1 Se3 117.27(18) 5_666 5_656
Se1 Cu1 Se3 111.44(14) . 5_656
Cu3 Cu1 Se3 57.5(3) . 5_656
Cu3 Cu1 Se3 164.1(5) 1_565 5_656
Se3 Cu1 Se3 117.7(2) 5_666 5_656
Cu2 Cu1 Se1 63.4(3) . 5_666
Cu2 Cu1 Se1 63.4(3) 5_666 5_666
Cu1 Cu1 Se1 56.9(3) 5_666 5_666
Se1 Cu1 Se1 129.7(3) . 5_666
Cu3 Cu1 Se1 102.4(4) . 5_666
Cu3 Cu1 Se1 102.4(4) 1_565 5_666
Se3 Cu1 Se1 92.78(13) 5_666 5_666
Se3 Cu1 Se1 92.78(13) 5_656 5_666
Cu2 Cu1 Cu3 27.1(5) . 5_666
Cu2 Cu1 Cu3 87.7(7) 5_666 5_666
Cu1 Cu1 Cu3 55.5(3) 5_666 5_666
Se1 Cu1 Cu3 99.8(3) . 5_666
Cu3 Cu1 Cu3 131.3(3) . 5_666
Cu3 Cu1 Cu3 49.9(6) 1_565 5_666
Se3 Cu1 Cu3 62.4(3) 5_666 5_666
Se3 Cu1 Cu3 144.3(3) 5_656 5_666
Se1 Cu1 Cu3 52.8(3) 5_666 5_666
Cu2 Cu1 Cu3 87.7(7) . 5_656
Cu2 Cu1 Cu3 27.1(5) 5_666 5_656
Cu1 Cu1 Cu3 55.5(3) 5_666 5_656
Se1 Cu1 Cu3 99.8(3) . 5_656
Cu3 Cu1 Cu3 49.9(6) . 5_656
Cu3 Cu1 Cu3 131.3(3) 1_565 5_656
Se3 Cu1 Cu3 144.3(3) 5_666 5_656
Se3 Cu1 Cu3 62.4(3) 5_656 5_656
Se1 Cu1 Cu3 52.8(3) 5_666 5_656
Cu3 Cu1 Cu3 96.3(6) 5_666 5_656
Cu2 Cu1 Bi2A 143.0(6) . 3
Cu2 Cu1 Bi2A 143.0(6) 5_666 3
Cu1 Cu1 Bi2A 166.5(4) 5_666 3
Se1 Cu1 Bi2A 120.8(2) . 3
Cu3 Cu1 Bi2A 109.6(4) . 3
Cu3 Cu1 Bi2A 109.6(4) 1_565 3
Se3 Cu1 Bi2A 59.89(13) 5_666 3
Se3 Cu1 Bi2A 59.89(13) 5_656 3
Se1 Cu1 Bi2A 109.56(17) 5_666 3
Cu3 Cu1 Bi2A 117.9(3) 5_666 3
Cu3 Cu1 Bi2A 117.9(3) 5_656 3
Cu1 Cu2 Cu1 110.4(12) . 5_666
Cu1 Cu2 Cu2 55.2(6) . 5_666
Cu1 Cu2 Cu2 55.2(6) 5_666 5_666
Cu1 Cu2 Cu3 132.5(6) . 5_666
Cu1 Cu2 Cu3 101.6(6) 5_666 5_666
Cu2 Cu2 Cu3 140.2(5) 5_666 5_666
Cu1 Cu2 Cu3 101.6(6) . 1_565
Cu1 Cu2 Cu3 132.5(6) 5_666 1_565
Cu2 Cu2 Cu3 140.2(5) 5_666 1_565
Cu3 Cu2 Cu3 79.6(10) 5_666 1_565
Cu1 Cu2 Se1 72.0(4) . .
Cu1 Cu2 Se1 87.3(5) 5_666 .
Cu2 Cu2 Se1 71.8(4) 5_666 .
Cu3 Cu2 Se1 145.2(7) 5_666 .
Cu3 Cu2 Se1 70.1(3) 1_565 .
Cu1 Cu2 Se1 87.3(5) . 5_666
Cu1 Cu2 Se1 72.0(4) 5_666 5_666
Cu2 Cu2 Se1 71.8(4) 5_666 5_666
Cu3 Cu2 Se1 70.1(3) 5_666 5_666
Cu3 Cu2 Se1 145.2(7) 1_565 5_666
Se1 Cu2 Se1 143.5(7) . 5_666
Cu1 Cu2 Se3 166.7(3) . 1_565
Cu1 Cu2 Se3 66.6(3) 5_666 1_565
Cu2 Cu2 Se3 120.3(3) 5_666 1_565
Cu3 Cu2 Se3 59.8(5) 5_666 1_565
Cu3 Cu2 Se3 74.1(7) 1_565 1_565
Se1 Cu2 Se3 94.76(10) . 1_565
Se1 Cu2 Se3 103.47(11) 5_666 1_565
Cu1 Cu2 Se3 66.6(3) . 5_666
Cu1 Cu2 Se3 166.7(3) 5_666 5_666
Cu2 Cu2 Se3 120.3(3) 5_666 5_666
Cu3 Cu2 Se3 74.1(7) 5_666 5_666
Cu3 Cu2 Se3 59.8(5) 1_565 5_666
Se1 Cu2 Se3 103.47(11) . 5_666
Se1 Cu2 Se3 94.76(10) 5_666 5_666
Se3 Cu2 Se3 119.4(6) 1_565 5_666
Cu1 Cu2 Cu2 124.8(6) . 5_676
Cu1 Cu2 Cu2 124.8(6) 5_666 5_676
Cu2 Cu2 Cu2 180.000(13) 5_666 5_676
Cu3 Cu2 Cu2 39.8(5) 5_666 5_676
Cu3 Cu2 Cu2 39.8(5) 1_565 5_676
Se1 Cu2 Cu2 108.2(4) . 5_676
Se1 Cu2 Cu2 108.2(4) 5_666 5_676
Se3 Cu2 Cu2 59.7(3) 1_565 5_676
Se3 Cu2 Cu2 59.7(3) 5_666 5_676
Cu2 Cu3 Cu2 100.4(10) 5_666 1_545
Cu2 Cu3 Cu3 50.2(5) 5_666 5_656
Cu2 Cu3 Cu3 50.2(5) 1_545 5_656
Cu2 Cu3 Se3 79.9(4) 5_666 5_656
Cu2 Cu3 Se3 79.9(4) 1_545 5_656
Cu3 Cu3 Se3 74.0(6) 5_656 5_656
Cu2 Cu3 Cu1 32.9(3) 5_666 .
Cu2 Cu3 Cu1 120.4(7) 1_545 .
Cu3 Cu3 Cu1 74.9(4) 5_656 .
Se3 Cu3 Cu1 62.5(3) 5_656 .
Cu2 Cu3 Cu1 120.4(7) 5_666 1_545
Cu2 Cu3 Cu1 32.9(3) 1_545 1_545
Cu3 Cu3 Cu1 74.9(4) 5_656 1_545
Se3 Cu3 Cu1 62.5(3) 5_656 1_545
Cu1 Cu3 Cu1 122.3(6) . 1_545
Cu2 Cu3 Se1 159.7(9) 5_666 1_545
Cu2 Cu3 Se1 68.0(4) 1_545 1_545
Cu3 Cu3 Se1 116.1(5) 5_656 1_545
Se3 Cu3 Se1 112.8(4) 5_656 1_545
Cu1 Cu3 Se1 167.2(8) . 1_545
Cu1 Cu3 Se1 58.61(11) 1_545 1_545
Cu2 Cu3 Se1 68.0(3) 5_666 .
Cu2 Cu3 Se1 159.7(9) 1_545 .
Cu3 Cu3 Se1 116.1(5) 5_656 .
Se3 Cu3 Se1 112.8(4) 5_656 .
Cu1 Cu3 Se1 58.61(11) . .
Cu1 Cu3 Se1 167.2(8) 1_545 .
Se1 Cu3 Se1 117.3(5) 1_545 .
Cu2 Cu3 Se3 68.3(6) 5_666 .
Cu2 Cu3 Se3 68.3(6) 1_545 .
Cu3 Cu3 Se3 54.6(7) 5_656 .
Se3 Cu3 Se3 128.7(6) 5_656 .
Cu1 Cu3 Se3 100.4(5) . .
Cu1 Cu3 Se3 100.4(5) 1_545 .
Se1 Cu3 Se3 91.7(4) 1_545 .
Se1 Cu3 Se3 91.7(4) . .
Cu2 Cu3 Bi2 104.7(6) 5_666 .
Cu2 Cu3 Bi2 104.7(6) 1_545 .
Cu3 Cu3 Bi2 113.3(10) 5_656 .
Se3 Cu3 Bi2 172.7(8) 5_656 .
Cu1 Cu3 Bi2 118.4(3) . .
Cu1 Cu3 Bi2 118.4(3) 1_545 .
Se1 Cu3 Bi2 64.6(3) 1_545 .
Se1 Cu3 Bi2 64.6(3) . .
Se3 Cu3 Bi2 58.7(3) . .
Cu2 Cu3 Cu1 20.3(3) 5_666 5_666
Cu2 Cu3 Cu1 101.9(8) 1_545 5_666
Cu3 Cu3 Cu1 55.2(4) 5_656 5_666
Se3 Cu3 Cu1 100.1(4) 5_656 5_666
Cu1 Cu3 Cu1 48.7(3) . 5_666
Cu1 Cu3 Cu1 130.1(6) 1_545 5_666
Se1 Cu3 Cu1 142.3(7) 1_545 5_666
Se1 Cu3 Cu1 61.31(18) . 5_666
Se3 Cu3 Cu1 52.2(3) . 5_666
Bi2 Cu3 Cu1 84.7(4) . 5_666
Cu2 Cu3 Cu1 101.9(8) 5_666 5_656
Cu2 Cu3 Cu1 20.3(3) 1_545 5_656
Cu3 Cu3 Cu1 55.2(4) 5_656 5_656
Se3 Cu3 Cu1 100.1(4) 5_656 5_656
Cu1 Cu3 Cu1 130.1(6) . 5_656
Cu1 Cu3 Cu1 48.7(3) 1_545 5_656
Se1 Cu3 Cu1 61.31(18) 1_545 5_656
Se1 Cu3 Cu1 142.3(7) . 5_656
Se3 Cu3 Cu1 52.2(3) . 5_656
Bi2 Cu3 Cu1 84.7(4) . 5_656
Cu1 Cu3 Cu1 96.3(6) 5_666 5_656
Cu4 Cu4 Cu4 180.000(1) 5 5_565
Cu4 Cu4 Se2 69.8(7) 5 5
Cu4 Cu4 Se2 110.2(7) 5_565 5
Cu4 Cu4 Se2 69.8(7) 5 .
Cu4 Cu4 Se2 110.2(7) 5_565 .
Se2 Cu4 Se2 139.7(13) 5 .
Cu4 Cu4 I1 117.8(6) 5 3_455
Cu4 Cu4 I1 62.2(6) 5_565 3_455
Se2 Cu4 I1 106.13(12) 5 3_455
Se2 Cu4 I1 92.51(10) . 3_455
Cu4 Cu4 I1 117.8(6) 5 7
Cu4 Cu4 I1 62.2(6) 5_565 7
Se2 Cu4 I1 92.51(10) 5 7
Se2 Cu4 I1 106.13(12) . 7
I1 Cu4 I1 124.4(13) 3_455 7
Cu1 Se1 Cu2 32.1(2) . .
Cu1 Se1 Cu2 32.1(2) . 5_666
Cu2 Se1 Cu2 36.5(7) . 5_666
Cu1 Se1 Cu3 59.4(2) . 1_565
Cu2 Se1 Cu3 41.9(5) . 1_565
Cu2 Se1 Cu3 77.9(5) 5_666 1_565
Cu1 Se1 Cu3 59.4(2) . .
Cu2 Se1 Cu3 77.9(5) . .
Cu2 Se1 Cu3 41.9(5) 5_666 .
Cu3 Se1 Cu3 117.3(5) 1_565 .
Cu1 Se1 Cu1 50.3(3) . 5_666
Cu2 Se1 Cu1 29.4(2) . 5_666
Cu2 Se1 Cu1 29.4(2) 5_666 5_666
Cu3 Se1 Cu1 65.9(4) 1_565 5_666
Cu3 Se1 Cu1 65.9(4) . 5_666
Cu1 Se1 Bi2 118.28(10) . .
Cu2 Se1 Bi2 115.4(3) . .
Cu2 Se1 Bi2 88.0(3) 5_666 .
Cu3 Se1 Bi2 145.4(4) 1_565 .
Cu3 Se1 Bi2 63.7(3) . .
Cu1 Se1 Bi2 86.40(9) 5_666 .
Cu1 Se1 Bi2 118.28(10) . 1_565
Cu2 Se1 Bi2 88.0(3) . 1_565
Cu2 Se1 Bi2 115.4(3) 5_666 1_565
Cu3 Se1 Bi2 63.7(3) 1_565 1_565
Cu3 Se1 Bi2 145.4(4) . 1_565
Cu1 Se1 Bi2 86.40(9) 5_666 1_565
Bi2 Se1 Bi2 95.78(9) . 1_565
Cu1 Se1 Bi1 109.08(16) . .
Cu2 Se1 Bi1 133.10(13) . .
Cu2 Se1 Bi1 133.10(12) 5_666 .
Cu3 Se1 Bi1 105.6(4) 1_565 .
Cu3 Se1 Bi1 105.6(4) . .
Cu1 Se1 Bi1 159.41(13) 5_666 .
Bi2 Se1 Bi1 107.07(5) . .
Bi2 Se1 Bi1 107.07(5) 1_565 .
Cu1 Se1 Bi2A 120.14(12) . .
Cu2 Se1 Bi2A 113.2(2) . .
Cu2 Se1 Bi2A 88.8(3) 5_666 .
Cu3 Se1 Bi2A 139.6(4) 1_565 .
Cu3 Se1 Bi2A 68.3(3) . .
Cu1 Se1 Bi2A 83.84(11) 5_666 .
Bi2 Se1 Bi2A 6.70(4) . .
Bi2 Se1 Bi2A 89.42(8) 1_565 .
Bi1 Se1 Bi2A 111.17(7) . .
Cu1 Se1 Bi2A 120.14(12) . 1_565
Cu2 Se1 Bi2A 88.8(3) . 1_565
Cu2 Se1 Bi2A 113.2(2) 5_666 1_565
Cu3 Se1 Bi2A 68.3(3) 1_565 1_565
Cu3 Se1 Bi2A 139.6(4) . 1_565
Cu1 Se1 Bi2A 83.84(11) 5_666 1_565
Bi2 Se1 Bi2A 89.42(8) . 1_565
Bi2 Se1 Bi2A 6.70(4) 1_565 1_565
Bi1 Se1 Bi2A 111.17(7) . 1_565
Bi2A Se1 Bi2A 83.00(9) . 1_565
Cu4 Se2 Cu4 40.3(13) 5 .
Cu4 Se2 Bi1 151.2(7) 5 .
Cu4 Se2 Bi1 111.3(7) . .
Cu4 Se2 Bi1 111.3(7) 5 1_545
Cu4 Se2 Bi1 151.2(7) . 1_545
Bi1 Se2 Bi1 96.20(4) . 1_545
Cu4 Se2 Bi1 83.73(5) 5 7
Cu4 Se2 Bi1 83.73(5) . 7
Bi1 Se2 Bi1 88.66(3) . 7
Bi1 Se2 Bi1 88.66(3) 1_545 7
Cu3 Se3 Cu1 60.04(12) 5_656 5_666
Cu3 Se3 Cu1 60.04(12) 5_656 5_656
Cu1 Se3 Cu1 117.7(2) 5_666 5_656
Cu3 Se3 Cu2 40.3(3) 5_656 5_666
Cu1 Se3 Cu2 29.8(3) 5_666 5_666
Cu1 Se3 Cu2 89.8(3) 5_656 5_666
Cu3 Se3 Cu2 40.3(3) 5_656 1_545
Cu1 Se3 Cu2 89.8(3) 5_666 1_545
Cu1 Se3 Cu2 29.8(3) 5_656 1_545
Cu2 Se3 Cu2 60.6(6) 5_666 1_545
Cu3 Se3 Bi2A 123.3(4) 5_656 .
Cu1 Se3 Bi2A 99.29(13) 5_666 .
Cu1 Se3 Bi2A 99.29(13) 5_656 .
Cu2 Se3 Bi2A 94.65(8) 5_666 .
Cu2 Se3 Bi2A 94.65(8) 1_545 .
Cu3 Se3 Bi2 113.0(4) 5_656 .
Cu1 Se3 Bi2 94.08(14) 5_666 .
Cu1 Se3 Bi2 94.08(14) 5_656 .
Cu2 Se3 Bi2 85.79(6) 5_666 .
Cu2 Se3 Bi2 85.79(6) 1_545 .
Bi2A Se3 Bi2 10.27(5) . .
Cu3 Se3 Cu3 51.3(6) 5_656 .
Cu1 Se3 Cu3 65.32(17) 5_666 .
Cu1 Se3 Cu3 65.32(17) 5_656 .
Cu2 Se3 Cu3 37.6(3) 5_666 .
Cu2 Se3 Cu3 37.6(3) 1_545 .
Bi2A Se3 Cu3 72.0(3) . .
Bi2 Se3 Cu3 61.7(3) . .
Cu3 Se3 Bi2A 121.9(2) 5_656 7_556
Cu1 Se3 Bi2A 71.96(14) 5_666 7_556
Cu1 Se3 Bi2A 162.07(17) 5_656 7_556
Cu2 Se3 Bi2A 101.6(3) 5_666 7_556
Cu2 Se3 Bi2A 161.0(3) 1_545 7_556
Bi2A Se3 Bi2A 93.58(9) . 7_556
Bi2 Se3 Bi2A 100.45(9) . 7_556
Cu3 Se3 Bi2A 131.26(8) . 7_556
Cu3 Se3 Bi2A 121.9(2) 5_656 7_546
Cu1 Se3 Bi2A 162.07(17) 5_666 7_546
Cu1 Se3 Bi2A 71.96(14) 5_656 7_546
Cu2 Se3 Bi2A 161.0(3) 5_666 7_546
Cu2 Se3 Bi2A 101.6(3) 1_545 7_546
Bi2A Se3 Bi2A 93.58(9) . 7_546
Bi2 Se3 Bi2A 100.45(9) . 7_546
Cu3 Se3 Bi2A 131.26(8) . 7_546
Bi2A Se3 Bi2A 94.93(11) 7_556 7_546
Cu3 Se3 Bi2 127.2(2) 5_656 7_546
Cu1 Se3 Bi2 157.67(15) 5_666 7_546
Cu1 Se3 Bi2 78.48(13) 5_656 7_546
Cu2 Se3 Bi2 167.1(3) 5_666 7_546
Cu2 Se3 Bi2 108.1(3) 1_545 7_546
Bi2A Se3 Bi2 92.56(7) . 7_546
Bi2 Se3 Bi2 100.26(6) . 7_546
Cu3 Se3 Bi2 136.83(8) . 7_546
Bi2A Se3 Bi2 88.56(9) 7_556 7_546
Bi2A Se3 Bi2 6.52(4) 7_546 7_546
Cu3 Se3 Bi2 127.2(2) 5_656 7_556
Cu1 Se3 Bi2 78.48(13) 5_666 7_556
Cu1 Se3 Bi2 157.67(15) 5_656 7_556
Cu2 Se3 Bi2 108.1(3) 5_666 7_556
Cu2 Se3 Bi2 167.1(3) 1_545 7_556
Bi2A Se3 Bi2 92.56(7) . 7_556
Bi2 Se3 Bi2 100.26(6) . 7_556
Cu3 Se3 Bi2 136.83(8) . 7_556
Bi2A Se3 Bi2 6.52(4) 7_556 7_556
Bi2A Se3 Bi2 88.56(9) 7_546 7_556
Bi2 Se3 Bi2 82.17(7) 7_546 7_556
Cu4 I1 Cu4 55.6(13) 3_545 7
Cu4 I1 Bi1 77.7(4) 3_545 1_545
Cu4 I1 Bi1 112.8(4) 7 1_545
Cu4 I1 Bi1 112.8(4) 3_545 .
Cu4 I1 Bi1 77.7(4) 7 .
Bi1 I1 Bi1 80.25(3) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Se2 2.8172(9) .
Bi1 Se2 2.8172(9) 1_565
Bi1 Se2 2.9575(14) 7
Bi1 Se1 2.9730(14) .
Bi1 I1 3.2537(8) 1_565
Bi1 I1 3.2537(8) .
Bi2 Se3 2.720(2) .
Bi2 Cu3 2.804(13) .
Bi2 Se1 2.8266(19) .
Bi2 Se1 2.8266(19) 1_545
Bi2 Se3 3.191(2) 7_546
Bi2 Se3 3.191(2) 7_556
Bi2A Se3 2.711(4) .
Bi2A Se3 2.846(3) 7_546
Bi2A Se3 2.846(3) 7_556
Bi2A Cu1 3.128(7) 3_445
Bi2A Se1 3.164(3) .
Bi2A Se1 3.164(3) 1_545
Bi2A Cu3 3.208(14) .
Cu1 Cu2 1.328(11) .
Cu1 Cu2 1.328(11) 5_666
Cu1 Cu1 2.181(13) 5_666
Cu1 Se1 2.374(5) .
Cu1 Cu3 2.394(6) .
Cu1 Cu3 2.394(6) 1_565
Cu1 Se3 2.450(3) 5_666
Cu1 Se3 2.450(3) 5_656
Cu1 Se1 2.705(6) 5_666
Cu1 Cu3 2.816(12) 5_666
Cu1 Cu3 2.816(12) 5_656
Cu1 Bi2A 3.128(7) 3
Cu2 Cu1 1.328(11) 5_666
Cu2 Cu2 1.52(3) 5_666
Cu2 Cu3 1.743(16) 5_666
Cu2 Cu3 1.743(16) 1_565
Cu2 Se1 2.421(5) .
Cu2 Se1 2.421(5) 5_666
Cu2 Se3 2.653(8) 1_565
Cu2 Se3 2.653(8) 5_666
Cu2 Cu2 2.68(3) 5_676
Cu3 Cu2 1.743(16) 5_666
Cu3 Cu2 1.743(16) 1_545
Cu3 Cu3 2.23(3) 5_656
Cu3 Se3 2.330(13) 5_656
Cu3 Cu1 2.394(6) 1_545
Cu3 Se1 2.455(7) 1_545
Cu3 Se1 2.455(7) .
Cu3 Se3 2.747(17) .
Cu3 Cu1 2.816(12) 5_666
Cu3 Cu1 2.816(12) 5_656
Cu4 Cu4 1.78(6) 5
Cu4 Cu4 2.42(6) 5_565
Cu4 Se2 2.576(11) 5
Cu4 Se2 2.576(11) .
Cu4 I1 2.592(15) 3_455
Cu4 I1 2.592(15) 7
Se1 Cu2 2.421(5) 5_666
Se1 Cu3 2.455(7) 1_565
Se1 Cu1 2.705(6) 5_666
Se1 Bi2 2.8266(19) 1_565
Se1 Bi2A 3.164(3) 1_565
Se2 Cu4 2.576(11) 5
Se2 Bi1 2.8172(9) 1_545
Se2 Bi1 2.9575(14) 7
Se3 Cu3 2.330(13) 5_656
Se3 Cu1 2.450(3) 5_666
Se3 Cu1 2.450(3) 5_656
Se3 Cu2 2.653(9) 5_666
Se3 Cu2 2.653(8) 1_545
Se3 Bi2A 2.846(3) 7_556
Se3 Bi2A 2.846(3) 7_546
Se3 Bi2 3.191(2) 7_546
Se3 Bi2 3.191(2) 7_556
I1 Cu4 2.592(15) 3_545
I1 Cu4 2.592(15) 7
I1 Bi1 3.2537(8) 1_545
