#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/66/7026681.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_7026681
loop_
_publ_author_name
'Saparov, Bayrammurad'
'Bobev, Svilen'
_publ_section_title
;
 Synthesis, crystal and electronic structures of the new quaternary phases
 A5Cd2Sb5F (A = Sr, Ba, Eu), and Ba5Cd2Sb5O(x) (0.5<x<0.7).
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11335
_journal_page_last               11343
_journal_paper_doi               10.1039/c0dt00595a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Ba5 Cd2 F Sb5'
_chemical_formula_sum            'Ba5 Cd2 F Sb5'
_chemical_formula_weight         1539.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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                   4.9209(9)
_cell_length_b                   23.131(4)
_cell_length_c                   15.318(3)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.76
_cell_volume                     1743.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12024
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    21.051
_exptl_absorpt_correction_T_max  0.4864
_exptl_absorpt_correction_T_min  0.4252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                1135
_reflns_number_total             1266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00595a.txt
_cod_data_source_block           Ba5Cd2Sb5F
_cod_original_sg_symbol_Hall     -C2c2
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7026681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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
Sb1 Sb 0.0000 0.14887(2) 0.00924(3) 0.00780(11) Uani 1 2 d S
Sb2 Sb 0.0000 0.49004(2) 0.15826(3) 0.00825(11) Uani 1 2 d S
Sb3 Sb 0.0000 0.29225(3) 0.2500 0.00744(14) Uani 1 4 d S
Ba1 Ba 0.0000 0.274822(18) 0.61824(3) 0.00824(11) Uani 1 2 d S
Ba2 Ba 0.0000 0.09537(3) 0.2500 0.00932(14) Uani 1 4 d S
Ba3 Ba 0.0000 0.89916(3) 0.2500 0.00781(13) Uani 1 4 d S
Ba4 Ba 0.0000 0.0000 0.0000 0.00863(13) Uani 1 4 d S
Cd1 Cd 0.0000 0.36645(2) 0.08940(3) 0.00958(12) Uani 1 2 d S
F1 F 0.0000 0.6502(3) 0.2500 0.0108(12) 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
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
Cd1 Sb1 Cd1 115.52(3) 13_455 13
Cd1 Sb1 Ba4 81.777(15) 13_455 .
Cd1 Sb1 Ba4 81.777(15) 13 .
Cd1 Sb1 Ba1 156.18(2) 13_455 6_554
Cd1 Sb1 Ba1 73.211(16) 13 6_554
Ba4 Sb1 Ba1 121.994(13) . 6_554
Cd1 Sb1 Ba1 73.211(16) 13_455 6_454
Cd1 Sb1 Ba1 156.18(2) 13 6_454
Ba4 Sb1 Ba1 121.994(13) . 6_454
Ba1 Sb1 Ba1 90.72(2) 6_554 6_454
Cd1 Sb1 Ba1 79.163(16) 13_455 10_556
Cd1 Sb1 Ba1 79.163(16) 13 10_556
Ba4 Sb1 Ba1 143.815(18) . 10_556
Ba1 Sb1 Ba1 81.073(16) 6_554 10_556
Ba1 Sb1 Ba1 81.073(17) 6_454 10_556
Cd1 Sb1 Ba2 116.981(15) 13_455 .
Cd1 Sb1 Ba2 116.981(15) 13 .
Ba4 Sb1 Ba2 73.805(13) . .
Ba1 Sb1 Ba2 72.818(14) 6_554 .
Ba1 Sb1 Ba2 72.818(14) 6_454 .
Ba1 Sb1 Ba2 142.379(18) 10_556 .
Sb2 Sb2 Cd1 110.251(14) 10_556 .
Sb2 Sb2 Ba4 134.451(9) 10_556 5_455
Cd1 Sb2 Ba4 79.631(13) . 5_455
Sb2 Sb2 Ba4 134.451(10) 10_556 5
Cd1 Sb2 Ba4 79.631(13) . 5
Ba4 Sb2 Ba4 90.591(18) 5_455 5
Sb2 Sb2 Ba3 66.527(9) 10_556 5_445
Cd1 Sb2 Ba3 65.096(15) . 5_445
Ba4 Sb2 Ba3 79.800(12) 5_455 5_445
Ba4 Sb2 Ba3 144.513(17) 5 5_445
Sb2 Sb2 Ba3 66.527(9) 10_556 5_545
Cd1 Sb2 Ba3 65.096(15) . 5_545
Ba4 Sb2 Ba3 144.513(17) 5_455 5_545
Ba4 Sb2 Ba3 79.800(12) 5 5_545
Ba3 Sb2 Ba3 88.44(2) 5_445 5_545
Sb2 Sb2 Ba2 67.913(9) 10_556 5
Cd1 Sb2 Ba2 137.890(11) . 5
Ba4 Sb2 Ba2 133.464(17) 5_455 5
Ba4 Sb2 Ba2 75.640(11) 5 5
Ba3 Sb2 Ba2 134.257(17) 5_445 5
Ba3 Sb2 Ba2 77.264(17) 5_545 5
Sb2 Sb2 Ba2 67.913(9) 10_556 5_455
Cd1 Sb2 Ba2 137.890(11) . 5_455
Ba4 Sb2 Ba2 75.640(11) 5_455 5_455
Ba4 Sb2 Ba2 133.464(17) 5 5_455
Ba3 Sb2 Ba2 77.264(18) 5_445 5_455
Ba3 Sb2 Ba2 134.257(17) 5_545 5_455
Ba2 Sb2 Ba2 82.36(2) 5 5_455
Cd1 Sb3 Cd1 110.20(3) 10_556 .
Cd1 Sb3 Ba3 66.070(14) 10_556 5_545
Cd1 Sb3 Ba3 66.071(14) . 5_545
Cd1 Sb3 Ba3 66.070(14) 10_556 5_445
Cd1 Sb3 Ba3 66.071(14) . 5_445
Ba3 Sb3 Ba3 89.71(3) 5_545 5_445
Cd1 Sb3 Ba1 135.913(8) 10_556 6_454
Cd1 Sb3 Ba1 77.479(14) . 6_454
Ba3 Sb3 Ba1 143.209(13) 5_545 6_454
Ba3 Sb3 Ba1 79.660(14) 5_445 6_454
Cd1 Sb3 Ba1 77.479(14) 10_556 13_556
Cd1 Sb3 Ba1 135.913(9) . 13_556
Ba3 Sb3 Ba1 79.660(14) 5_545 13_556
Ba3 Sb3 Ba1 143.209(13) 5_445 13_556
Ba1 Sb3 Ba1 128.02(3) 6_454 13_556
Cd1 Sb3 Ba1 77.479(14) 10_556 13_456
Cd1 Sb3 Ba1 135.913(9) . 13_456
Ba3 Sb3 Ba1 143.209(13) 5_545 13_456
Ba3 Sb3 Ba1 79.660(14) 5_445 13_456
Ba1 Sb3 Ba1 69.511(19) 6_454 13_456
Ba1 Sb3 Ba1 88.048(18) 13_556 13_456
Cd1 Sb3 Ba1 135.913(9) 10_556 6_554
Cd1 Sb3 Ba1 77.479(14) . 6_554
Ba3 Sb3 Ba1 79.660(14) 5_545 6_554
Ba3 Sb3 Ba1 143.209(13) 5_445 6_554
Ba1 Sb3 Ba1 88.048(18) 6_454 6_554
Ba1 Sb3 Ba1 69.511(18) 13_556 6_554
Ba1 Sb3 Ba1 128.02(3) 13_456 6_554
F1 Ba1 Sb1 91.92(7) 9_566 6_455
F1 Ba1 Sb1 91.92(7) 9_566 6
Sb1 Ba1 Sb1 90.72(2) 6_455 6
F1 Ba1 Sb1 164.50(10) 9_566 10_556
Sb1 Ba1 Sb1 98.925(17) 6_455 10_556
Sb1 Ba1 Sb1 98.925(16) 6 10_556
F1 Ba1 Sb3 81.56(7) 9_566 13_556
Sb1 Ba1 Sb3 173.441(17) 6_455 13_556
Sb1 Ba1 Sb3 90.255(15) 6 13_556
Sb1 Ba1 Sb3 87.328(17) 10_556 13_556
F1 Ba1 Sb3 81.56(7) 9_566 13_456
Sb1 Ba1 Sb3 90.255(15) 6_455 13_456
Sb1 Ba1 Sb3 173.441(17) 6 13_456
Sb1 Ba1 Sb3 87.328(17) 10_556 13_456
Sb3 Ba1 Sb3 88.050(19) 13_556 13_456
F1 Ba1 Cd1 105.65(10) 9_566 10_556
Sb1 Ba1 Cd1 46.774(10) 6_455 10_556
Sb1 Ba1 Cd1 46.774(10) 6 10_556
Sb1 Ba1 Cd1 89.84(2) 10_556 10_556
Sb3 Ba1 Cd1 135.840(9) 13_556 10_556
Sb3 Ba1 Cd1 135.840(9) 13_456 10_556
F1 Ba1 Ba1 40.67(10) 9_566 10_557
Sb1 Ba1 Ba1 118.873(11) 6_455 10_557
Sb1 Ba1 Ba1 118.872(11) 6 10_557
Sb1 Ba1 Ba1 123.835(12) 10_556 10_557
Sb3 Ba1 Ba1 55.246(9) 13_556 10_557
Sb3 Ba1 Ba1 55.246(9) 13_456 10_557
Cd1 Ba1 Ba1 146.322(12) 10_556 10_557
F1 Ba1 Cd1 126.80(7) 9_566 6_455
Sb1 Ba1 Cd1 85.873(16) 6_455 6_455
Sb1 Ba1 Cd1 141.177(17) 6 6_455
Sb1 Ba1 Cd1 43.984(11) 10_556 6_455
Sb3 Ba1 Cd1 97.399(18) 13_556 6_455
Sb3 Ba1 Cd1 45.376(12) 13_456 6_455
Cd1 Ba1 Cd1 110.552(14) 10_556 6_455
Ba1 Ba1 Cd1 96.166(9) 10_557 6_455
F1 Ba1 Cd1 126.80(7) 9_566 6
Sb1 Ba1 Cd1 141.177(17) 6_455 6
Sb1 Ba1 Cd1 85.873(16) 6 6
Sb1 Ba1 Cd1 43.984(10) 10_556 6
Sb3 Ba1 Cd1 45.376(12) 13_556 6
Sb3 Ba1 Cd1 97.399(18) 13_456 6
Cd1 Ba1 Cd1 110.552(14) 10_556 6
Ba1 Ba1 Cd1 96.166(9) 10_557 6
Cd1 Ba1 Cd1 73.458(18) 6_455 6
F1 Ba1 Ba2 37.14(4) 9_566 13_556
Sb1 Ba1 Ba2 105.819(19) 6_455 13_556
Sb1 Ba1 Ba2 58.150(14) 6 13_556
Sb1 Ba1 Ba2 145.780(8) 10_556 13_556
Sb3 Ba1 Ba2 69.325(17) 13_556 13_556
Sb3 Ba1 Ba2 115.378(17) 13_456 13_556
Cd1 Ba1 Ba2 90.192(15) 10_556 13_556
Ba1 Ba1 Ba2 62.528(8) 10_557 13_556
Cd1 Ba1 Ba2 158.577(14) 6_455 13_556
Cd1 Ba1 Ba2 104.968(15) 6 13_556
F1 Ba1 Ba2 37.14(4) 9_566 13_456
Sb1 Ba1 Ba2 58.150(13) 6_455 13_456
Sb1 Ba1 Ba2 105.819(18) 6 13_456
Sb1 Ba1 Ba2 145.780(8) 10_556 13_456
Sb3 Ba1 Ba2 115.378(16) 13_556 13_456
Sb3 Ba1 Ba2 69.325(17) 13_456 13_456
Cd1 Ba1 Ba2 90.192(15) 10_556 13_456
Ba1 Ba1 Ba2 62.528(8) 10_557 13_456
Cd1 Ba1 Ba2 104.968(15) 6_455 13_456
Cd1 Ba1 Ba2 158.577(14) 6 13_456
Ba2 Ba1 Ba2 68.439(16) 13_556 13_456
F1 Ba2 F1 125.5(2) 5_545 5_445
F1 Ba2 Sb2 152.13(7) 5_545 5_445
F1 Ba2 Sb2 73.35(10) 5_445 5_445
F1 Ba2 Sb2 152.13(7) 5_545 14_446
F1 Ba2 Sb2 73.35(10) 5_445 14_446
Sb2 Ba2 Sb2 44.175(17) 5_445 14_446
F1 Ba2 Sb2 73.35(10) 5_545 14_546
F1 Ba2 Sb2 152.13(7) 5_445 14_546
Sb2 Ba2 Sb2 98.61(2) 5_445 14_546
Sb2 Ba2 Sb2 82.36(2) 14_446 14_546
F1 Ba2 Sb2 73.35(10) 5_545 5_545
F1 Ba2 Sb2 152.13(7) 5_445 5_545
Sb2 Ba2 Sb2 82.356(19) 5_445 5_545
Sb2 Ba2 Sb2 98.61(2) 14_446 5_545
Sb2 Ba2 Sb2 44.175(17) 14_546 5_545
F1 Ba2 Sb1 81.62(3) 5_545 .
F1 Ba2 Sb1 81.62(3) 5_445 .
Sb2 Ba2 Sb1 81.426(12) 5_445 .
Sb2 Ba2 Sb1 124.326(10) 14_446 .
Sb2 Ba2 Sb1 124.326(10) 14_546 .
Sb2 Ba2 Sb1 81.426(13) 5_545 .
F1 Ba2 Sb1 81.62(3) 5_545 10_556
F1 Ba2 Sb1 81.62(3) 5_445 10_556
Sb2 Ba2 Sb1 124.326(10) 5_445 10_556
Sb2 Ba2 Sb1 81.427(12) 14_446 10_556
Sb2 Ba2 Sb1 81.427(13) 14_546 10_556
Sb2 Ba2 Sb1 124.326(10) 5_545 10_556
Sb1 Ba2 Sb1 142.90(2) . 10_556
F1 Ba2 Ba1 35.48(7) 5_545 13_556
F1 Ba2 Ba1 100.69(10) 5_445 13_556
Sb2 Ba2 Ba1 172.379(8) 5_445 13_556
Sb2 Ba2 Ba1 130.109(13) 14_446 13_556
Sb2 Ba2 Ba1 84.475(15) 14_546 13_556
Sb2 Ba2 Ba1 104.515(14) 5_545 13_556
Sb1 Ba2 Ba1 102.653(16) . 13_556
Sb1 Ba2 Ba1 49.031(9) 10_556 13_556
F1 Ba2 Ba1 35.48(7) 5_545 6_554
F1 Ba2 Ba1 100.69(10) 5_445 6_554
Sb2 Ba2 Ba1 130.109(13) 5_445 6_554
Sb2 Ba2 Ba1 172.379(8) 14_446 6_554
Sb2 Ba2 Ba1 104.515(14) 14_546 6_554
Sb2 Ba2 Ba1 84.475(15) 5_545 6_554
Sb1 Ba2 Ba1 49.032(9) . 6_554
Sb1 Ba2 Ba1 102.652(16) 10_556 6_554
Ba1 Ba2 Ba1 54.943(16) 13_556 6_554
F1 Ba2 Ba1 100.69(10) 5_545 13_456
F1 Ba2 Ba1 35.48(7) 5_445 13_456
Sb2 Ba2 Ba1 104.515(14) 5_445 13_456
Sb2 Ba2 Ba1 84.475(15) 14_446 13_456
Sb2 Ba2 Ba1 130.109(13) 14_546 13_456
Sb2 Ba2 Ba1 172.379(8) 5_545 13_456
Sb1 Ba2 Ba1 102.653(16) . 13_456
Sb1 Ba2 Ba1 49.031(9) 10_556 13_456
Ba1 Ba2 Ba1 68.439(16) 13_556 13_456
Ba1 Ba2 Ba1 93.332(19) 6_554 13_456
F1 Ba2 Ba1 100.69(10) 5_545 6_454
F1 Ba2 Ba1 35.48(7) 5_445 6_454
Sb2 Ba2 Ba1 84.475(15) 5_445 6_454
Sb2 Ba2 Ba1 104.515(14) 14_446 6_454
Sb2 Ba2 Ba1 172.379(8) 14_546 6_454
Sb2 Ba2 Ba1 130.109(13) 5_545 6_454
Sb1 Ba2 Ba1 49.032(9) . 6_454
Sb1 Ba2 Ba1 102.652(16) 10_556 6_454
Ba1 Ba2 Ba1 93.332(19) 13_556 6_454
Ba1 Ba2 Ba1 68.439(16) 6_554 6_454
Ba1 Ba2 Ba1 54.943(16) 13_456 6_454
Sb3 Ba3 Sb3 89.71(3) 5_455 5
Sb3 Ba3 Sb2 156.100(10) 5_455 14_556
Sb3 Ba3 Sb2 86.014(16) 5 14_556
Sb3 Ba3 Sb2 156.100(10) 5_455 5
Sb3 Ba3 Sb2 86.014(16) 5 5
Sb2 Ba3 Sb2 46.944(18) 14_556 5
Sb3 Ba3 Sb2 86.014(16) 5_455 5_455
Sb3 Ba3 Sb2 156.100(10) 5 5_455
Sb2 Ba3 Sb2 106.86(2) 14_556 5_455
Sb2 Ba3 Sb2 88.44(2) 5 5_455
Sb3 Ba3 Sb2 86.014(16) 5_455 14_456
Sb3 Ba3 Sb2 156.100(10) 5 14_456
Sb2 Ba3 Sb2 88.44(2) 14_556 14_456
Sb2 Ba3 Sb2 106.86(2) 5 14_456
Sb2 Ba3 Sb2 46.944(18) 5_455 14_456
Sb3 Ba3 Cd1 50.355(11) 5_455 5_455
Sb3 Ba3 Cd1 109.678(18) 5 5_455
Sb2 Ba3 Cd1 152.093(19) 14_556 5_455
Sb2 Ba3 Cd1 109.472(16) 5 5_455
Sb2 Ba3 Cd1 50.915(15) 5_455 5_455
Sb2 Ba3 Cd1 85.405(15) 14_456 5_455
Sb3 Ba3 Cd1 109.678(18) 5_455 14_556
Sb3 Ba3 Cd1 50.355(11) 5 14_556
Sb2 Ba3 Cd1 50.915(14) 14_556 14_556
Sb2 Ba3 Cd1 85.405(16) 5 14_556
Sb2 Ba3 Cd1 152.093(19) 5_455 14_556
Sb2 Ba3 Cd1 109.472(16) 14_456 14_556
Cd1 Ba3 Cd1 155.46(3) 5_455 14_556
Sb3 Ba3 Cd1 50.355(11) 5_455 14_456
Sb3 Ba3 Cd1 109.678(18) 5 14_456
Sb2 Ba3 Cd1 109.472(16) 14_556 14_456
Sb2 Ba3 Cd1 152.093(19) 5 14_456
Sb2 Ba3 Cd1 85.405(15) 5_455 14_456
Sb2 Ba3 Cd1 50.915(14) 14_456 14_456
Cd1 Ba3 Cd1 87.40(2) 5_455 14_456
Cd1 Ba3 Cd1 87.421(19) 14_556 14_456
Sb3 Ba3 Cd1 109.678(18) 5_455 5
Sb3 Ba3 Cd1 50.355(11) 5 5
Sb2 Ba3 Cd1 85.405(15) 14_556 5
Sb2 Ba3 Cd1 50.915(15) 5 5
Sb2 Ba3 Cd1 109.472(16) 5_455 5
Sb2 Ba3 Cd1 152.093(19) 14_456 5
Cd1 Ba3 Cd1 87.421(19) 5_455 5
Cd1 Ba3 Cd1 87.40(2) 14_556 5
Cd1 Ba3 Cd1 155.46(3) 14_456 5
Sb3 Ba3 Ba4 111.639(7) 5_455 2_565
Sb3 Ba3 Ba4 111.639(7) 5 2_565
Sb2 Ba3 Ba4 49.450(9) 14_556 2_565
Sb2 Ba3 Ba4 91.732(16) 5 2_565
Sb2 Ba3 Ba4 91.732(16) 5_455 2_565
Sb2 Ba3 Ba4 49.451(9) 14_456 2_565
Cd1 Ba3 Ba4 134.476(11) 5_455 2_565
Cd1 Ba3 Ba4 61.346(12) 14_556 2_565
Cd1 Ba3 Ba4 61.346(12) 14_456 2_565
Cd1 Ba3 Ba4 134.476(11) 5 2_565
Sb3 Ba3 Ba4 111.639(8) 5_455 1_565
Sb3 Ba3 Ba4 111.639(7) 5 1_565
Sb2 Ba3 Ba4 91.732(16) 14_556 1_565
Sb2 Ba3 Ba4 49.451(9) 5 1_565
Sb2 Ba3 Ba4 49.451(10) 5_455 1_565
Sb2 Ba3 Ba4 91.732(16) 14_456 1_565
Cd1 Ba3 Ba4 61.346(13) 5_455 1_565
Cd1 Ba3 Ba4 134.476(11) 14_556 1_565
Cd1 Ba3 Ba4 134.476(11) 14_456 1_565
Cd1 Ba3 Ba4 61.346(13) 5 1_565
Ba4 Ba3 Ba4 117.309(18) 2_565 1_565
Sb1 Ba4 Sb1 180.0 . 9
Sb1 Ba4 Sb2 87.836(10) . 13_455
Sb1 Ba4 Sb2 92.164(9) 9 13_455
Sb1 Ba4 Sb2 92.164(10) . 5_545
Sb1 Ba4 Sb2 87.836(9) 9 5_545
Sb2 Ba4 Sb2 180.000(19) 13_455 5_545
Sb1 Ba4 Sb2 87.836(10) . 13
Sb1 Ba4 Sb2 92.164(10) 9 13
Sb2 Ba4 Sb2 90.590(19) 13_455 13
Sb2 Ba4 Sb2 89.410(19) 5_545 13
Sb1 Ba4 Sb2 92.164(10) . 5_445
Sb1 Ba4 Sb2 87.836(10) 9 5_445
Sb2 Ba4 Sb2 89.410(19) 13_455 5_445
Sb2 Ba4 Sb2 90.590(19) 5_545 5_445
Sb2 Ba4 Sb2 180.000(19) 13 5_445
Sb1 Ba4 Ba2 57.701(11) . .
Sb1 Ba4 Ba2 122.299(11) 9 .
Sb2 Ba4 Ba2 125.000(11) 13_455 .
Sb2 Ba4 Ba2 55.000(11) 5_545 .
Sb2 Ba4 Ba2 125.000(11) 13 .
Sb2 Ba4 Ba2 55.000(11) 5_445 .
Sb1 Ba4 Ba2 122.299(11) . 9
Sb1 Ba4 Ba2 57.701(11) 9 9
Sb2 Ba4 Ba2 55.000(11) 13_455 9
Sb2 Ba4 Ba2 125.000(11) 5_545 9
Sb2 Ba4 Ba2 55.000(11) 13 9
Sb2 Ba4 Ba2 125.000(11) 5_445 9
Ba2 Ba4 Ba2 180.0 . 9
Sb1 Ba4 Ba3 61.009(12) . 9_565
Sb1 Ba4 Ba3 118.991(12) 9 9_565
Sb2 Ba4 Ba3 50.749(10) 13_455 9_565
Sb2 Ba4 Ba3 129.251(10) 5_545 9_565
Sb2 Ba4 Ba3 50.749(10) 13 9_565
Sb2 Ba4 Ba3 129.251(10) 5_445 9_565
Ba2 Ba4 Ba3 118.710(16) . 9_565
Ba2 Ba4 Ba3 61.291(16) 9 9_565
Sb1 Ba4 Ba3 118.991(12) . 1_545
Sb1 Ba4 Ba3 61.009(12) 9 1_545
Sb2 Ba4 Ba3 129.251(10) 13_455 1_545
Sb2 Ba4 Ba3 50.749(10) 5_545 1_545
Sb2 Ba4 Ba3 129.251(10) 13 1_545
Sb2 Ba4 Ba3 50.749(10) 5_445 1_545
Ba2 Ba4 Ba3 61.290(16) . 1_545
Ba2 Ba4 Ba3 118.709(16) 9 1_545
Ba3 Ba4 Ba3 180.000(13) 9_565 1_545
Sb1 Cd1 Sb1 115.52(3) 13_455 13
Sb1 Cd1 Sb3 110.873(17) 13_455 .
Sb1 Cd1 Sb3 110.873(17) 13 .
Sb1 Cd1 Sb2 107.102(16) 13_455 .
Sb1 Cd1 Sb2 107.102(16) 13 .
Sb3 Cd1 Sb2 104.65(2) . .
Sb1 Cd1 Ba3 165.742(17) 13_455 5_545
Sb1 Cd1 Ba3 78.480(16) 13 5_545
Sb3 Cd1 Ba3 63.575(16) . 5_545
Sb2 Cd1 Ba3 63.988(14) . 5_545
Sb1 Cd1 Ba3 78.480(16) 13_455 5_445
Sb1 Cd1 Ba3 165.742(17) 13 5_445
Sb3 Cd1 Ba3 63.575(16) . 5_445
Sb2 Cd1 Ba3 63.988(14) . 5_445
Ba3 Cd1 Ba3 87.419(18) 5_545 5_445
Sb1 Cd1 Ba1 60.015(14) 13_455 10_556
Sb1 Cd1 Ba1 60.015(14) 13 10_556
Sb3 Cd1 Ba1 111.42(2) . 10_556
Sb2 Cd1 Ba1 143.93(2) . 10_556
Ba3 Cd1 Ba1 133.853(12) 5_545 10_556
Ba3 Cd1 Ba1 133.853(12) 5_445 10_556
Sb1 Cd1 Ba1 56.853(14) 13_455 6_454
Sb1 Cd1 Ba1 117.70(2) 13 6_454
Sb3 Cd1 Ba1 57.146(13) . 6_454
Sb2 Cd1 Ba1 135.070(14) . 6_454
Ba3 Cd1 Ba1 120.521(18) 5_545 6_454
Ba3 Cd1 Ba1 71.420(15) 5_445 6_454
Ba1 Cd1 Ba1 69.449(14) 10_556 6_454
Sb1 Cd1 Ba1 117.70(2) 13_455 6_554
Sb1 Cd1 Ba1 56.853(14) 13 6_554
Sb3 Cd1 Ba1 57.146(13) . 6_554
Sb2 Cd1 Ba1 135.070(14) . 6_554
Ba3 Cd1 Ba1 71.420(14) 5_545 6_554
Ba3 Cd1 Ba1 120.521(18) 5_445 6_554
Ba1 Cd1 Ba1 69.449(14) 10_556 6_554
Ba1 Cd1 Ba1 73.458(19) 6_454 6_554
Ba1 F1 Ba1 98.66(19) 9_566 2_564
Ba1 F1 Ba2 107.37(3) 9_566 5_455
Ba1 F1 Ba2 107.37(3) 2_564 5_455
Ba1 F1 Ba2 107.37(3) 9_566 5
Ba1 F1 Ba2 107.37(3) 2_564 5
Ba2 F1 Ba2 125.5(2) 5_455 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Cd1 2.9090(6) 13_455
Sb1 Cd1 2.9090(6) 13
Sb1 Ba4 3.4464(8) .
Sb1 Ba1 3.4579(6) 6_554
Sb1 Ba1 3.4579(6) 6_454
Sb1 Ba1 3.5074(8) 10_556
Sb1 Ba2 3.8900(8) .
Sb2 Sb2 2.8104(11) 10_556
Sb2 Cd1 3.0473(9) .
Sb2 Ba4 3.4618(6) 5_455
Sb2 Ba4 3.4618(6) 5
Sb2 Ba3 3.5281(6) 5_445
Sb2 Ba3 3.5281(6) 5_545
Sb2 Ba2 3.7370(7) 5
Sb2 Ba2 3.7370(7) 5_455
Sb3 Cd1 2.9996(8) 10_556
Sb3 Cd1 2.9996(8) .
Sb3 Ba3 3.4885(8) 5_545
Sb3 Ba3 3.4885(8) 5_445
Sb3 Ba1 3.5404(6) 6_454
Sb3 Ba1 3.5404(6) 13_556
Sb3 Ba1 3.5404(6) 13_456
Sb3 Ba1 3.5404(6) 6_554
Ba1 F1 2.661(4) 9_566
Ba1 Sb1 3.4579(6) 6_455
Ba1 Sb1 3.4579(6) 6
Ba1 Sb1 3.5073(8) 10_556
Ba1 Sb3 3.5404(6) 13_556
Ba1 Sb3 3.5404(6) 13_456
Ba1 Cd1 3.8222(8) 10_556
Ba1 Ba1 4.0365(11) 10_557
Ba1 Cd1 4.1142(8) 6_455
Ba1 Cd1 4.1142(8) 6
Ba1 Ba2 4.3752(7) 13_556
Ba1 Ba2 4.3752(7) 13_456
Ba2 F1 2.768(3) 5_545
Ba2 F1 2.768(3) 5_445
Ba2 Sb2 3.7370(7) 5_445
Ba2 Sb2 3.7370(7) 14_446
Ba2 Sb2 3.7370(7) 14_546
Ba2 Sb2 3.7370(7) 5_545
Ba2 Sb1 3.8901(8) 10_556
Ba2 Ba1 4.3752(7) 13_556
Ba2 Ba1 4.3752(7) 6_554
Ba2 Ba1 4.3752(7) 13_456
Ba2 Ba1 4.3752(7) 6_454
Ba3 Sb3 3.4884(8) 5_455
Ba3 Sb3 3.4884(8) 5
Ba3 Sb2 3.5280(6) 14_556
Ba3 Sb2 3.5280(6) 5
Ba3 Sb2 3.5280(6) 5_455
Ba3 Sb2 3.5280(6) 14_456
Ba3 Cd1 3.5606(6) 5_455
Ba3 Cd1 3.5606(6) 14_556
Ba3 Cd1 3.5606(6) 14_456
Ba3 Cd1 3.5606(6) 5
Ba3 Ba4 4.4840(7) 2_565
Ba3 Ba4 4.4840(7) 1_565
Ba4 Sb1 3.4465(8) 9
Ba4 Sb2 3.4618(6) 13_455
Ba4 Sb2 3.4618(6) 5_545
Ba4 Sb2 3.4618(6) 13
Ba4 Sb2 3.4618(6) 5_445
Ba4 Ba2 4.4195(7) 9
Ba4 Ba3 4.4839(7) 9_565
Ba4 Ba3 4.4839(7) 1_545
Cd1 Sb1 2.9090(6) 13_455
Cd1 Sb1 2.9090(6) 13
Cd1 Ba3 3.5607(6) 5_545
Cd1 Ba3 3.5607(6) 5_445
Cd1 Ba1 3.8220(9) 10_556
Cd1 Ba1 4.1143(8) 6_454
Cd1 Ba1 4.1143(8) 6_554
F1 Ba1 2.661(4) 9_566
F1 Ba1 2.661(4) 2_564
F1 Ba2 2.768(3) 5_455
F1 Ba2 2.768(3) 5
