#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/85/2228588.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_2228588
loop_
_publ_author_name
'Xia, Sheng-Qing'
'Bobev, Svilen'
_publ_section_title
;
 Dibarium tricadmium bismuthide(-I,-III) oxide, Ba₂Cd~3{-~δ}Bi₃O
;
_journal_coeditor_code           WM2421
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i81
_journal_paper_doi               10.1107/S1600536810046283
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ba2 Cd2.13 Bi3 O'
_chemical_formula_moiety         'Ba2 Cd2.13 Bi3 O'
_chemical_formula_sum            'Ba2 Bi3 Cd2.13 O'
_chemical_formula_weight         1148.47
_chemical_name_systematic
;
Dibarium tricadmium bismuthide(-I,-III) oxide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7396(4)
_cell_length_b                   4.7396(4)
_cell_length_c                   43.601(7)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      4.68
_cell_volume                     979.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0299
_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       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            5274
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    66.053
_exptl_absorpt_correction_T_max  0.3517
_exptl_absorpt_correction_T_min  0.1368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.745
_refine_diff_density_min         -1.932
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0316
_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)+(0.0055P)²+124.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                386
_reflns_number_total             433
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2421.cif
_cod_data_source_block           I
_cod_original_cell_volume        979.5(2)
_cod_database_code               2228588
_cod_database_fobs_code          2228588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.0000 0.0000 0.22161(7) 0.0529(9) Uani d S 1 . .
Ba Ba2 0.0000 0.0000 0.43606(5) 0.0129(4) Uani d S 1 . .
Cd Cd1 0.0000 0.5000 0.13679(4) 0.0181(4) Uani d S 1 . .
Cd Cd2 0.0000 0.0000 0.0330(6) 0.020(4) Uani d SP 0.13 . .
Bi Bi1 0.0000 0.0000 0.09251(3) 0.0165(3) Uani d S 1 . .
Bi Bi2 0.0000 0.0000 0.32220(3) 0.0145(3) Uani d S 1 . .
Bi Bi3 0.0000 0.5000 0.0000 0.0237(4) Uani d S 1 . .
O2- O 0.0000 0.5000 0.2500 0.037(7) Uani d S 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O2- 0.0106 0.0060
'Azavant, P. & Lichanot, A. (1983) <i>Acta. Cryst.</i> <b>A49</b>, 91-97.'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Ba1 O 25 . 77.62(5) ?
O Ba1 O 25 25_455 124.84(12) ?
O Ba1 O . 25_455 77.62(5) ?
O Ba1 O 25 1_545 77.62(5) ?
O Ba1 O . 1_545 124.84(12) ?
O Ba1 O 25_455 1_545 77.62(5) ?
O Ba1 Bi2 25 25_445 140.694(10) ?
O Ba1 Bi2 . 25_445 140.694(10) ?
O Ba1 Bi2 25_455 25_445 71.62(2) ?
O Ba1 Bi2 1_545 25_445 71.62(2) ?
O Ba1 Bi2 25 25 71.62(2) ?
O Ba1 Bi2 . 25 71.62(2) ?
O Ba1 Bi2 25_455 25 140.694(10) ?
O Ba1 Bi2 1_545 25 140.694(10) ?
Bi2 Ba1 Bi2 25_445 25 120.64(8) ?
O Ba1 Bi2 25 25_455 140.694(9) ?
O Ba1 Bi2 . 25_455 71.62(2) ?
O Ba1 Bi2 25_455 25_455 71.62(2) ?
O Ba1 Bi2 1_545 25_455 140.694(9) ?
Bi2 Ba1 Bi2 25_445 25_455 75.81(4) ?
Bi2 Ba1 Bi2 25 25_455 75.81(4) ?
O Ba1 Bi2 25 25_545 71.62(2) ?
O Ba1 Bi2 . 25_545 140.694(9) ?
O Ba1 Bi2 25_455 25_545 140.694(9) ?
O Ba1 Bi2 1_545 25_545 71.62(2) ?
Bi2 Ba1 Bi2 25_445 25_545 75.81(4) ?
Bi2 Ba1 Bi2 25 25_545 75.81(4) ?
Bi2 Ba1 Bi2 25_455 25_545 120.64(8) ?
O Ba1 Ba1 25 25 38.81(2) ?
O Ba1 Ba1 . 25 38.81(2) ?
O Ba1 Ba1 25_455 25 103.24(10) ?
O Ba1 Ba1 1_545 25 103.24(10) ?
Bi2 Ba1 Ba1 25_445 25 173.23(11) ?
Bi2 Ba1 Ba1 25 25 66.13(4) ?
Bi2 Ba1 Ba1 25_455 25 107.110(13) ?
Bi2 Ba1 Ba1 25_545 25 107.110(13) ?
O Ba1 Ba1 25 25_545 38.81(2) ?
O Ba1 Ba1 . 25_545 103.24(10) ?
O Ba1 Ba1 25_455 25_545 103.24(10) ?
O Ba1 Ba1 1_545 25_545 38.81(2) ?
Bi2 Ba1 Ba1 25_445 25_545 107.110(12) ?
Bi2 Ba1 Ba1 25 25_545 107.110(13) ?
Bi2 Ba1 Ba1 25_455 25_545 173.23(11) ?
Bi2 Ba1 Ba1 25_545 25_545 66.13(3) ?
Ba1 Ba1 Ba1 25 25_545 69.33(7) ?
O Ba1 Ba1 25 25_455 103.24(10) ?
O Ba1 Ba1 . 25_455 38.81(2) ?
O Ba1 Ba1 25_455 25_455 38.81(2) ?
O Ba1 Ba1 1_545 25_455 103.24(10) ?
Bi2 Ba1 Ba1 25_445 25_455 107.110(12) ?
Bi2 Ba1 Ba1 25 25_455 107.110(13) ?
Bi2 Ba1 Ba1 25_455 25_455 66.13(3) ?
Bi2 Ba1 Ba1 25_545 25_455 173.23(11) ?
Ba1 Ba1 Ba1 25 25_455 69.33(7) ?
Ba1 Ba1 Ba1 25_545 25_455 107.10(14) ?
O Ba1 Ba1 25 25_445 103.24(10) ?
O Ba1 Ba1 . 25_445 103.24(10) ?
O Ba1 Ba1 25_455 25_445 38.81(2) ?
O Ba1 Ba1 1_545 25_445 38.81(2) ?
Bi2 Ba1 Ba1 25_445 25_445 66.13(3) ?
Bi2 Ba1 Ba1 25 25_445 173.23(11) ?
Bi2 Ba1 Ba1 25_455 25_445 107.110(12) ?
Bi2 Ba1 Ba1 25_545 25_445 107.110(12) ?
Ba1 Ba1 Ba1 25 25_445 107.10(14) ?
Ba1 Ba1 Ba1 25_545 25_445 69.33(7) ?
Ba1 Ba1 Ba1 25_455 25_445 69.33(7) ?
Bi1 Ba2 Bi1 25_445 25 139.21(8) ?
Bi1 Ba2 Bi1 25_445 25_455 83.02(3) ?
Bi1 Ba2 Bi1 25 25_455 83.02(3) ?
Bi1 Ba2 Bi1 25_445 25_545 83.02(3) ?
Bi1 Ba2 Bi1 25 25_545 83.02(3) ?
Bi1 Ba2 Bi1 25_455 25_545 139.21(8) ?
Bi1 Ba2 Cd2 25_445 25 178.4(4) ?
Bi1 Ba2 Cd2 25 25 42.3(4) ?
Bi1 Ba2 Cd2 25_455 25 97.49(12) ?
Bi1 Ba2 Cd2 25_545 25 97.49(12) ?
Bi1 Ba2 Cd2 25_445 25_445 42.3(4) ?
Bi1 Ba2 Cd2 25 25_445 178.4(4) ?
Bi1 Ba2 Cd2 25_455 25_445 97.49(12) ?
Bi1 Ba2 Cd2 25_545 25_445 97.49(12) ?
Cd2 Ba2 Cd2 25 25_445 136.1(7) ?
Bi1 Ba2 Cd2 25_445 25_455 97.49(12) ?
Bi1 Ba2 Cd2 25 25_455 97.49(12) ?
Bi1 Ba2 Cd2 25_455 25_455 42.3(4) ?
Bi1 Ba2 Cd2 25_545 25_455 178.4(4) ?
Cd2 Ba2 Cd2 25 25_455 82.0(3) ?
Cd2 Ba2 Cd2 25_445 25_455 82.0(3) ?
Bi1 Ba2 Cd2 25_445 25_545 97.49(12) ?
Bi1 Ba2 Cd2 25 25_545 97.49(12) ?
Bi1 Ba2 Cd2 25_455 25_545 178.4(4) ?
Bi1 Ba2 Cd2 25_545 25_545 42.3(4) ?
Cd2 Ba2 Cd2 25 25_545 82.0(3) ?
Cd2 Ba2 Cd2 25_445 25_545 82.0(3) ?
Cd2 Ba2 Cd2 25_455 25_545 136.1(7) ?
Bi1 Ba2 Bi3 25_445 11 134.01(4) ?
Bi1 Ba2 Bi3 25 11 80.58(2) ?
Bi1 Ba2 Bi3 25_455 11 80.58(2) ?
Bi1 Ba2 Bi3 25_545 11 134.01(4) ?
Cd2 Ba2 Bi3 25 11 44.8(3) ?
Cd2 Ba2 Bi3 25_445 11 98.0(3) ?
Cd2 Ba2 Bi3 25_455 11 44.8(3) ?
Cd2 Ba2 Bi3 25_545 11 98.0(3) ?
Bi1 Ba2 Bi3 25_445 9_545 134.01(4) ?
Bi1 Ba2 Bi3 25 9_545 80.58(2) ?
Bi1 Ba2 Bi3 25_455 9_545 134.01(4) ?
Bi1 Ba2 Bi3 25_545 9_545 80.58(2) ?
Cd2 Ba2 Bi3 25 9_545 44.8(3) ?
Cd2 Ba2 Bi3 25_445 9_545 98.0(3) ?
Cd2 Ba2 Bi3 25_455 9_545 98.0(3) ?
Cd2 Ba2 Bi3 25_545 9_545 44.8(3) ?
Bi3 Ba2 Bi3 11 9_545 54.51(3) ?
Bi1 Ba2 Bi3 25_445 11_545 80.58(2) ?
Bi1 Ba2 Bi3 25 11_545 134.01(4) ?
Bi1 Ba2 Bi3 25_455 11_545 134.01(4) ?
Bi1 Ba2 Bi3 25_545 11_545 80.58(2) ?
Cd2 Ba2 Bi3 25 11_545 98.0(3) ?
Cd2 Ba2 Bi3 25_445 11_545 44.8(3) ?
Cd2 Ba2 Bi3 25_455 11_545 98.0(3) ?
Cd2 Ba2 Bi3 25_545 11_545 44.8(3) ?
Bi3 Ba2 Bi3 11 11_545 80.74(4) ?
Bi3 Ba2 Bi3 9_545 11_545 54.51(3) ?
Bi1 Ba2 Bi3 25_445 9_445 80.58(2) ?
Bi1 Ba2 Bi3 25 9_445 134.01(4) ?
Bi1 Ba2 Bi3 25_455 9_445 80.58(2) ?
Bi1 Ba2 Bi3 25_545 9_445 134.01(4) ?
Cd2 Ba2 Bi3 25 9_445 98.0(3) ?
Cd2 Ba2 Bi3 25_445 9_445 44.8(3) ?
Cd2 Ba2 Bi3 25_455 9_445 44.8(3) ?
Cd2 Ba2 Bi3 25_545 9_445 98.0(3) ?
Bi3 Ba2 Bi3 11 9_445 54.51(3) ?
Bi3 Ba2 Bi3 9_545 9_445 80.74(4) ?
Bi3 Ba2 Bi3 11_545 9_445 54.51(3) ?
Bi2 Cd1 Bi2 25 25_455 105.92(7) ?
Bi2 Cd1 Bi1 25 . 112.360(17) ?
Bi2 Cd1 Bi1 25_455 . 112.360(17) ?
Bi2 Cd1 Bi1 25 1_565 112.360(17) ?
Bi2 Cd1 Bi1 25_455 1_565 112.360(17) ?
Bi1 Cd1 Bi1 . 1_565 101.67(7) ?
Bi2 Cd1 Cd1 25 3 124.361(18) ?
Bi2 Cd1 Cd1 25_455 3 55.637(18) ?
Bi1 Cd1 Cd1 . 3 56.755(18) ?
Bi1 Cd1 Cd1 1_565 3 123.248(18) ?
Bi2 Cd1 Cd1 25 3_665 55.636(18) ?
Bi2 Cd1 Cd1 25_455 3_665 124.361(18) ?
Bi1 Cd1 Cd1 . 3_665 123.248(18) ?
Bi1 Cd1 Cd1 1_565 3_665 56.755(18) ?
Cd1 Cd1 Cd1 3 3_665 180.0 ?
Bi2 Cd1 Cd1 25 3_655 55.637(18) ?
Bi2 Cd1 Cd1 25_455 3_655 124.361(18) ?
Bi1 Cd1 Cd1 . 3_655 56.755(18) ?
Bi1 Cd1 Cd1 1_565 3_655 123.248(18) ?
Cd1 Cd1 Cd1 3 3_655 90.0 ?
Cd1 Cd1 Cd1 3_665 3_655 90.0 ?
Bi2 Cd1 Cd1 25 3_565 124.361(18) ?
Bi2 Cd1 Cd1 25_455 3_565 55.637(18) ?
Bi1 Cd1 Cd1 . 3_565 123.248(18) ?
Bi1 Cd1 Cd1 1_565 3_565 56.755(18) ?
Cd1 Cd1 Cd1 3 3_565 90.0 ?
Cd1 Cd1 Cd1 3_665 3_565 90.0 ?
Cd1 Cd1 Cd1 3_655 3_565 180.0 ?
Bi2 Cd1 Ba2 25 25_455 163.77(5) ?
Bi2 Cd1 Ba2 25_455 25_455 90.31(3) ?
Bi1 Cd1 Ba2 . 25_455 59.59(3) ?
Bi1 Cd1 Ba2 1_565 25_455 59.59(3) ?
Cd1 Cd1 Ba2 3 25_455 64.988(15) ?
Cd1 Cd1 Ba2 3_665 25_455 115.015(15) ?
Cd1 Cd1 Ba2 3_655 25_455 115.015(15) ?
Cd1 Cd1 Ba2 3_565 25_455 64.988(15) ?
Bi2 Cd1 Ba2 25 25 90.31(3) ?
Bi2 Cd1 Ba2 25_455 25 163.77(5) ?
Bi1 Cd1 Ba2 . 25 59.59(3) ?
Bi1 Cd1 Ba2 1_565 25 59.59(3) ?
Cd1 Cd1 Ba2 3 25 115.015(15) ?
Cd1 Cd1 Ba2 3_665 25 64.988(15) ?
Cd1 Cd1 Ba2 3_655 25 64.988(15) ?
Cd1 Cd1 Ba2 3_565 25 115.015(15) ?
Ba2 Cd1 Ba2 25_455 25 73.45(5) ?
Bi1 Cd2 Bi3 . 3 121.2(4) ?
Bi1 Cd2 Bi3 . 1_545 121.2(4) ?
Bi3 Cd2 Bi3 3 1_545 74.4(4) ?
Bi1 Cd2 Bi3 . 3_655 121.2(4) ?
Bi3 Cd2 Bi3 3 3_655 117.5(9) ?
Bi3 Cd2 Bi3 1_545 3_655 74.4(4) ?
Bi1 Cd2 Bi3 . . 121.2(4) ?
Bi3 Cd2 Bi3 3 . 74.4(4) ?
Bi3 Cd2 Bi3 1_545 . 117.5(9) ?
Bi3 Cd2 Bi3 3_655 . 74.4(4) ?
Bi1 Cd2 Cd2 . 17 180.0 ?
Bi3 Cd2 Cd2 3 17 58.8(4) ?
Bi3 Cd2 Cd2 1_545 17 58.8(4) ?
Bi3 Cd2 Cd2 3_655 17 58.8(4) ?
Bi3 Cd2 Cd2 . 17 58.8(4) ?
Bi1 Cd2 Ba2 . 25 68.0(4) ?
Bi3 Cd2 Ba2 3 25 138.99(16) ?
Bi3 Cd2 Ba2 1_545 25 138.99(16) ?
Bi3 Cd2 Ba2 3_655 25 68.47(4) ?
Bi3 Cd2 Ba2 . 25 68.47(4) ?
Cd2 Cd2 Ba2 17 25 112.0(4) ?
Bi1 Cd2 Ba2 . 25_445 68.0(4) ?
Bi3 Cd2 Ba2 3 25_445 68.47(4) ?
Bi3 Cd2 Ba2 1_545 25_445 68.47(4) ?
Bi3 Cd2 Ba2 3_655 25_445 138.99(16) ?
Bi3 Cd2 Ba2 . 25_445 138.99(16) ?
Cd2 Cd2 Ba2 17 25_445 112.0(4) ?
Ba2 Cd2 Ba2 25 25_445 136.1(7) ?
Bi1 Cd2 Ba2 . 25_545 68.0(4) ?
Bi3 Cd2 Ba2 3 25_545 138.99(16) ?
Bi3 Cd2 Ba2 1_545 25_545 68.47(4) ?
Bi3 Cd2 Ba2 3_655 25_545 68.47(4) ?
Bi3 Cd2 Ba2 . 25_545 138.99(16) ?
Cd2 Cd2 Ba2 17 25_545 112.0(4) ?
Ba2 Cd2 Ba2 25 25_545 82.0(3) ?
Ba2 Cd2 Ba2 25_445 25_545 82.0(3) ?
Bi1 Cd2 Ba2 . 25_455 68.0(4) ?
Bi3 Cd2 Ba2 3 25_455 68.47(4) ?
Bi3 Cd2 Ba2 1_545 25_455 138.99(16) ?
Bi3 Cd2 Ba2 3_655 25_455 138.99(16) ?
Bi3 Cd2 Ba2 . 25_455 68.47(4) ?
Cd2 Cd2 Ba2 17 25_455 112.0(4) ?
Ba2 Cd2 Ba2 25 25_455 82.0(3) ?
Ba2 Cd2 Ba2 25_445 25_455 82.0(3) ?
Ba2 Cd2 Ba2 25_545 25_455 136.1(7) ?
Cd2 Bi1 Cd1 . . 129.16(3) ?
Cd2 Bi1 Cd1 . 3_655 129.17(3) ?
Cd1 Bi1 Cd1 . 3_655 66.49(4) ?
Cd2 Bi1 Cd1 . 3 129.17(3) ?
Cd1 Bi1 Cd1 . 3 66.49(4) ?
Cd1 Bi1 Cd1 3_655 3 101.67(7) ?
Cd2 Bi1 Cd1 . 1_545 129.17(3) ?
Cd1 Bi1 Cd1 . 1_545 101.67(7) ?
Cd1 Bi1 Cd1 3_655 1_545 66.49(4) ?
Cd1 Bi1 Cd1 3 1_545 66.49(4) ?
Cd2 Bi1 Ba2 . 25_445 69.60(4) ?
Cd1 Bi1 Ba2 . 25_445 137.22(3) ?
Cd1 Bi1 Ba2 3_655 25_445 137.22(3) ?
Cd1 Bi1 Ba2 3 25_445 72.92(3) ?
Cd1 Bi1 Ba2 1_545 25_445 72.92(3) ?
Cd2 Bi1 Ba2 . 25 69.60(4) ?
Cd1 Bi1 Ba2 . 25 72.92(3) ?
Cd1 Bi1 Ba2 3_655 25 72.92(3) ?
Cd1 Bi1 Ba2 3 25 137.22(3) ?
Cd1 Bi1 Ba2 1_545 25 137.22(3) ?
Ba2 Bi1 Ba2 25_445 25 139.21(8) ?
Cd2 Bi1 Ba2 . 25_455 69.60(4) ?
Cd1 Bi1 Ba2 . 25_455 72.92(3) ?
Cd1 Bi1 Ba2 3_655 25_455 137.22(3) ?
Cd1 Bi1 Ba2 3 25_455 72.92(3) ?
Cd1 Bi1 Ba2 1_545 25_455 137.22(3) ?
Ba2 Bi1 Ba2 25_445 25_455 83.02(3) ?
Ba2 Bi1 Ba2 25 25_455 83.02(3) ?
Cd2 Bi1 Ba2 . 25_545 69.60(4) ?
Cd1 Bi1 Ba2 . 25_545 137.22(3) ?
Cd1 Bi1 Ba2 3_655 25_545 72.92(3) ?
Cd1 Bi1 Ba2 3 25_545 137.22(3) ?
Cd1 Bi1 Ba2 1_545 25_545 72.92(3) ?
Ba2 Bi1 Ba2 25_445 25_545 83.02(3) ?
Ba2 Bi1 Ba2 25 25_545 83.02(3) ?
Ba2 Bi1 Ba2 25_455 25_545 139.21(8) ?
Cd1 Bi2 Cd1 27_455 25 68.73(4) ?
Cd1 Bi2 Cd1 27_455 27_445 105.92(7) ?
Cd1 Bi2 Cd1 25 27_445 68.73(4) ?
Cd1 Bi2 Cd1 27_455 25_455 68.73(4) ?
Cd1 Bi2 Cd1 25 25_455 105.92(7) ?
Cd1 Bi2 Cd1 27_445 25_455 68.73(4) ?
Cd1 Bi2 Ba1 27_455 25_445 142.059(16) ?
Cd1 Bi2 Ba1 25 25_445 142.059(16) ?
Cd1 Bi2 Ba1 27_445 25_445 78.92(4) ?
Cd1 Bi2 Ba1 25_455 25_445 78.92(4) ?
Cd1 Bi2 Ba1 27_455 25 78.92(4) ?
Cd1 Bi2 Ba1 25 25 78.92(4) ?
Cd1 Bi2 Ba1 27_445 25 142.059(17) ?
Cd1 Bi2 Ba1 25_455 25 142.059(17) ?
Ba1 Bi2 Ba1 25_445 25 120.64(8) ?
Cd1 Bi2 Ba1 27_455 25_545 142.059(17) ?
Cd1 Bi2 Ba1 25 25_545 78.92(4) ?
Cd1 Bi2 Ba1 27_445 25_545 78.92(4) ?
Cd1 Bi2 Ba1 25_455 25_545 142.059(17) ?
Ba1 Bi2 Ba1 25_445 25_545 75.81(4) ?
Ba1 Bi2 Ba1 25 25_545 75.81(4) ?
Cd1 Bi2 Ba1 27_455 25_455 78.92(4) ?
Cd1 Bi2 Ba1 25 25_455 142.059(17) ?
Cd1 Bi2 Ba1 27_445 25_455 142.059(16) ?
Cd1 Bi2 Ba1 25_455 25_455 78.92(4) ?
Ba1 Bi2 Ba1 25_445 25_455 75.81(4) ?
Ba1 Bi2 Ba1 25 25_455 75.81(4) ?
Ba1 Bi2 Ba1 25_545 25_455 120.64(8) ?
Cd2 Bi3 Cd2 . 17 62.5(9) ?
Cd2 Bi3 Cd2 . 1_565 117.5(9) ?
Cd2 Bi3 Cd2 17 1_565 180.0(9) ?
Cd2 Bi3 Cd2 . 17_565 179.997(2) ?
Cd2 Bi3 Cd2 17 17_565 117.5(9) ?
Cd2 Bi3 Cd2 1_565 17_565 62.5(9) ?
Cd2 Bi3 Bi3 . 3_665 127.2(2) ?
Cd2 Bi3 Bi3 17 3_665 127.2(2) ?
Cd2 Bi3 Bi3 1_565 3_665 52.8(2) ?
Cd2 Bi3 Bi3 17_565 3_665 52.8(2) ?
Cd2 Bi3 Bi3 . 3 52.8(2) ?
Cd2 Bi3 Bi3 17 3 52.8(2) ?
Cd2 Bi3 Bi3 1_565 3 127.2(2) ?
Cd2 Bi3 Bi3 17_565 3 127.2(2) ?
Bi3 Bi3 Bi3 3_665 3 180.0 ?
Cd2 Bi3 Bi3 . 3_565 127.2(2) ?
Cd2 Bi3 Bi3 17 3_565 127.2(2) ?
Cd2 Bi3 Bi3 1_565 3_565 52.8(2) ?
Cd2 Bi3 Bi3 17_565 3_565 52.8(2) ?
Bi3 Bi3 Bi3 3_665 3_565 90.0 ?
Bi3 Bi3 Bi3 3 3_565 90.0 ?
Cd2 Bi3 Bi3 . 3_655 52.8(2) ?
Cd2 Bi3 Bi3 17 3_655 52.8(2) ?
Cd2 Bi3 Bi3 1_565 3_655 127.2(2) ?
Cd2 Bi3 Bi3 17_565 3_655 127.2(2) ?
Bi3 Bi3 Bi3 3_665 3_655 90.0 ?
Bi3 Bi3 Bi3 3 3_655 90.0 ?
Bi3 Bi3 Bi3 3_565 3_655 180.0 ?
Cd2 Bi3 Ba2 . 25 66.7(3) ?
Cd2 Bi3 Ba2 17 25 113.3(3) ?
Cd2 Bi3 Ba2 1_565 25 66.7(3) ?
Cd2 Bi3 Ba2 17_565 25 113.3(3) ?
Bi3 Bi3 Ba2 3_665 25 62.743(13) ?
Bi3 Bi3 Ba2 3 25 117.257(13) ?
Bi3 Bi3 Ba2 3_565 25 117.257(13) ?
Bi3 Bi3 Ba2 3_655 25 62.743(13) ?
Cd2 Bi3 Ba2 . 9_454 113.3(3) ?
Cd2 Bi3 Ba2 17 9_454 66.7(3) ?
Cd2 Bi3 Ba2 1_565 9_454 113.3(3) ?
Cd2 Bi3 Ba2 17_565 9_454 66.7(3) ?
Bi3 Bi3 Ba2 3_665 9_454 117.257(13) ?
Bi3 Bi3 Ba2 3 9_454 62.743(13) ?
Bi3 Bi3 Ba2 3_565 9_454 62.743(13) ?
Bi3 Bi3 Ba2 3_655 9_454 117.257(13) ?
Ba2 Bi3 Ba2 25 9_454 180.00(4) ?
Cd2 Bi3 Ba2 . 9_554 113.3(3) ?
Cd2 Bi3 Ba2 17 9_554 66.7(3) ?
Cd2 Bi3 Ba2 1_565 9_554 113.3(3) ?
Cd2 Bi3 Ba2 17_565 9_554 66.7(3) ?
Bi3 Bi3 Ba2 3_665 9_554 62.743(13) ?
Bi3 Bi3 Ba2 3 9_554 117.257(13) ?
Bi3 Bi3 Ba2 3_565 9_554 117.257(13) ?
Bi3 Bi3 Ba2 3_655 9_554 62.743(13) ?
Ba2 Bi3 Ba2 25 9_554 99.26(4) ?
Ba2 Bi3 Ba2 9_454 9_554 80.74(4) ?
Cd2 Bi3 Ba2 . 25_455 66.7(3) ?
Cd2 Bi3 Ba2 17 25_455 113.3(3) ?
Cd2 Bi3 Ba2 1_565 25_455 66.7(3) ?
Cd2 Bi3 Ba2 17_565 25_455 113.3(3) ?
Bi3 Bi3 Ba2 3_665 25_455 117.257(13) ?
Bi3 Bi3 Ba2 3 25_455 62.743(13) ?
Bi3 Bi3 Ba2 3_565 25_455 62.743(13) ?
Bi3 Bi3 Ba2 3_655 25_455 117.257(13) ?
Ba2 Bi3 Ba2 25 25_455 80.74(4) ?
Ba2 Bi3 Ba2 9_454 25_455 99.26(4) ?
Ba2 Bi3 Ba2 9_554 25_455 180.00(4) ?
Ba1 O Ba1 . 25 102.38(5) ?
Ba1 O Ba1 . 1_565 124.84(12) ?
Ba1 O Ba1 25 1_565 102.38(5) ?
Ba1 O Ba1 . 25_455 102.38(5) ?
Ba1 O Ba1 25 25_455 124.84(12) ?
Ba1 O Ba1 1_565 25_455 102.38(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O 25 2.6736(14) ?
Ba1 O . 2.6736(14) ?
Ba1 O 25_455 2.6736(14) ?
Ba1 O 1_545 2.6736(14) ?
Ba1 Bi2 25_445 3.8575(16) ?
Ba1 Bi2 25 3.8575(16) ?
Ba1 Bi2 25_455 3.8575(16) ?
Ba1 Bi2 25_545 3.8575(16) ?
Ba2 Bi1 25_445 3.5756(9) ?
Ba2 Bi1 25 3.5756(9) ?
Ba2 Bi1 25_455 3.5756(9) ?
Ba2 Bi1 25_545 3.5756(9) ?
Ba2 Cd2 25 3.613(9) ?
Ba2 Cd2 25_445 3.613(9) ?
Ba2 Cd2 25_455 3.613(9) ?
Ba2 Cd2 25_545 3.613(9) ?
Ba2 Bi3 11 3.6588(16) ?
Ba2 Bi3 9_545 3.6588(16) ?
Ba2 Bi3 11_545 3.6588(16) ?
Ba2 Bi3 9_445 3.6588(16) ?
Cd1 Bi2 25 2.9689(14) ?
Cd1 Bi2 25_455 2.9689(14) ?
Cd1 Bi1 . 3.0565(14) ?
Cd1 Bi1 1_565 3.0565(14) ?
Cd1 Cd1 3 3.3514(3) ?
Cd1 Cd1 3_665 3.3514(3) ?
Cd1 Cd1 3_655 3.3514(3) ?
Cd1 Cd1 3_565 3.3514(3) ?
Cd1 Ba2 25_455 3.963(2) ?
Cd1 Ba2 25 3.963(2) ?
Cd2 Bi1 . 2.60(2) ?
Cd2 Bi3 3 2.771(13) ?
Cd2 Bi3 1_545 2.771(13) ?
Cd2 Bi3 3_655 2.771(13) ?
Cd2 Bi3 . 2.771(13) ?
Cd2 Cd2 17 2.87(5) ?
Cd2 Ba2 25 3.613(9) ?
Cd2 Ba2 25_445 3.613(9) ?
Cd2 Ba2 25_545 3.613(9) ?
Cd2 Ba2 25_455 3.613(9) ?
Bi1 Cd1 3_655 3.0565(14) ?
Bi1 Cd1 3 3.0565(14) ?
Bi1 Cd1 1_545 3.0565(14) ?
Bi1 Ba2 25_445 3.5756(9) ?
Bi1 Ba2 25 3.5756(9) ?
Bi1 Ba2 25_455 3.5756(9) ?
Bi1 Ba2 25_545 3.5756(9) ?
Bi2 Cd1 27_455 2.9688(14) ?
Bi2 Cd1 25 2.9688(14) ?
Bi2 Cd1 27_445 2.9688(14) ?
Bi2 Cd1 25_455 2.9688(14) ?
Bi2 Ba1 25_445 3.8575(16) ?
Bi2 Ba1 25 3.8575(16) ?
Bi2 Ba1 25_545 3.8575(16) ?
Bi2 Ba1 25_455 3.8575(16) ?
Bi3 Cd2 17 2.771(13) ?
Bi3 Cd2 1_565 2.771(13) ?
Bi3 Cd2 17_565 2.771(13) ?
Bi3 Bi3 3_665 3.3514(3) ?
Bi3 Bi3 3 3.3514(3) ?
Bi3 Bi3 3_565 3.3514(3) ?
Bi3 Bi3 3_655 3.3514(3) ?
Bi3 Ba2 25 3.6588(16) ?
Bi3 Ba2 9_454 3.6588(16) ?
Bi3 Ba2 9_554 3.6588(16) ?
Bi3 Ba2 25_455 3.6588(16) ?
O Ba1 25 2.6736(14) ?
O Ba1 1_565 2.6736(14) ?
O Ba1 25_455 2.6736(14) ?
