#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:43:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324118.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_4324118
loop_
_publ_author_name
'Jing-Cao Dai'
'Shalabh Gupta'
'John D. Corbett'
_publ_section_title
;
 Synthesis, Structure, and Bonding of BaTl4. Size Effects on Encapsulation
 of Cations in Electron-Poor Metal Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1021/ic1018828
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba Tl4'
_chemical_formula_weight         954.82
_chemical_name_systematic
; 
barium tetrathallide 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.408(3)
_cell_length_b                   5.3510(11)
_cell_length_c                   10.383(2)
_cell_measurement_temperature    293(2)
_cell_volume                     619.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       SADABS
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2610
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    109.778
_exptl_absorpt_correction_T_max  0.037
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    10.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.954
_refine_diff_density_min         -4.421
_refine_diff_density_rms         0.915
_refine_ls_extinction_coef       0.00051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0495
_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)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                595
_reflns_number_total             804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1018828_si_003.cif
_cod_data_source_block           sad
_cod_original_cell_volume        619.6(2)
_cod_database_code               4324118
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
Tl1 Tl 0.40451(11) 0.0000 0.55088(13) 0.0182(4) Uani 1 2 d S . .
Tl2 Tl 0.15147(12) 0.0000 0.04157(14) 0.0243(4) Uani 1 2 d S . .
Tl3 Tl 0.12513(11) 0.0000 0.32115(14) 0.0208(4) Uani 1 2 d S . .
Tl4 Tl 0.55169(12) 0.0000 0.88491(13) 0.0250(4) Uani 1 2 d S . .
Ba5 Ba 0.18161(16) 0.0000 0.71271(19) 0.0155(4) 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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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
Tl1 Tl1 Tl3 114.57(3) 5_656 7_556 ?
Tl1 Tl1 Tl3 114.57(3) 5_656 7_546 ?
Tl3 Tl1 Tl3 120.60(5) 7_556 7_546 ?
Tl1 Tl1 Tl4 102.93(7) 5_656 . ?
Tl3 Tl1 Tl4 69.16(3) 7_556 . ?
Tl3 Tl1 Tl4 69.16(3) 7_546 . ?
Tl1 Tl1 Tl3 119.94(6) 5_656 . ?
Tl3 Tl1 Tl3 91.49(4) 7_556 . ?
Tl3 Tl1 Tl3 91.49(4) 7_546 . ?
Tl4 Tl1 Tl3 137.13(6) . . ?
Tl1 Tl1 Ba5 75.57(4) 5_656 7_546 ?
Tl3 Tl1 Ba5 155.84(5) 7_556 7_546 ?
Tl3 Tl1 Ba5 68.55(4) 7_546 7_546 ?
Tl4 Tl1 Ba5 132.04(3) . 7_546 ?
Tl3 Tl1 Ba5 65.08(4) . 7_546 ?
Tl1 Tl1 Ba5 75.57(4) 5_656 7_556 ?
Tl3 Tl1 Ba5 68.55(4) 7_556 7_556 ?
Tl3 Tl1 Ba5 155.84(5) 7_546 7_556 ?
Tl4 Tl1 Ba5 132.04(3) . 7_556 ?
Tl3 Tl1 Ba5 65.08(4) . 7_556 ?
Ba5 Tl1 Ba5 94.73(5) 7_546 7_556 ?
Tl1 Tl1 Ba5 175.21(7) 5_656 . ?
Tl3 Tl1 Ba5 64.10(3) 7_556 . ?
Tl3 Tl1 Ba5 64.10(3) 7_546 . ?
Tl4 Tl1 Ba5 72.28(5) . . ?
Tl3 Tl1 Ba5 64.85(5) . . ?
Ba5 Tl1 Ba5 107.51(4) 7_546 . ?
Ba5 Tl1 Ba5 107.51(4) 7_556 . ?
Tl1 Tl1 Ba5 59.42(4) 5_656 3 ?
Tl3 Tl1 Ba5 59.51(3) 7_556 3 ?
Tl3 Tl1 Ba5 128.95(5) 7_546 3 ?
Tl4 Tl1 Ba5 64.41(4) . 3 ?
Tl3 Tl1 Ba5 137.65(3) . 3 ?
Ba5 Tl1 Ba5 134.99(4) 7_546 3 ?
Ba5 Tl1 Ba5 75.21(5) 7_556 3 ?
Ba5 Tl1 Ba5 117.40(4) . 3 ?
Tl1 Tl1 Ba5 59.42(4) 5_656 3_545 ?
Tl3 Tl1 Ba5 128.95(5) 7_556 3_545 ?
Tl3 Tl1 Ba5 59.51(3) 7_546 3_545 ?
Tl4 Tl1 Ba5 64.41(4) . 3_545 ?
Tl3 Tl1 Ba5 137.65(3) . 3_545 ?
Ba5 Tl1 Ba5 75.21(5) 7_546 3_545 ?
Ba5 Tl1 Ba5 134.99(4) 7_556 3_545 ?
Ba5 Tl1 Ba5 117.40(4) . 3_545 ?
Ba5 Tl1 Ba5 81.68(5) 3 3_545 ?
Tl3 Tl2 Tl4 108.31(4) . 3_444 ?
Tl3 Tl2 Tl4 108.31(4) . 3_454 ?
Tl4 Tl2 Tl4 119.72(6) 3_444 3_454 ?
Tl3 Tl2 Tl4 109.93(6) . 5_656 ?
Tl4 Tl2 Tl4 105.14(4) 3_444 5_656 ?
Tl4 Tl2 Tl4 105.14(4) 3_454 5_656 ?
Tl3 Tl2 Tl2 71.42(6) . 5 ?
Tl4 Tl2 Tl2 74.27(4) 3_444 5 ?
Tl4 Tl2 Tl2 74.27(4) 3_454 5 ?
Tl4 Tl2 Tl2 178.65(7) 5_656 5 ?
Tl3 Tl2 Ba5 179.86(6) . 1_554 ?
Tl4 Tl2 Ba5 71.63(4) 3_444 1_554 ?
Tl4 Tl2 Ba5 71.63(4) 3_454 1_554 ?
Tl4 Tl2 Ba5 70.21(5) 5_656 1_554 ?
Tl2 Tl2 Ba5 108.44(7) 5 1_554 ?
Tl3 Tl2 Ba5 66.47(4) . 7_556 ?
Tl4 Tl2 Ba5 167.17(5) 3_444 7_556 ?
Tl4 Tl2 Ba5 72.98(4) 3_454 7_556 ?
Tl4 Tl2 Ba5 67.56(4) 5_656 7_556 ?
Tl2 Tl2 Ba5 113.26(5) 5 7_556 ?
Ba5 Tl2 Ba5 113.61(4) 1_554 7_556 ?
Tl3 Tl2 Ba5 66.47(4) . 7_546 ?
Tl4 Tl2 Ba5 72.98(4) 3_444 7_546 ?
Tl4 Tl2 Ba5 167.17(5) 3_454 7_546 ?
Tl4 Tl2 Ba5 67.56(4) 5_656 7_546 ?
Tl2 Tl2 Ba5 113.26(5) 5 7_546 ?
Ba5 Tl2 Ba5 113.61(4) 1_554 7_546 ?
Ba5 Tl2 Ba5 94.27(6) 7_556 7_546 ?
Tl2 Tl3 Tl1 119.46(3) . 7_556 ?
Tl2 Tl3 Tl1 119.46(3) . 7_546 ?
Tl1 Tl3 Tl1 120.60(5) 7_556 7_546 ?
Tl2 Tl3 Tl1 100.02(5) . . ?
Tl1 Tl3 Tl1 88.51(4) 7_556 . ?
Tl1 Tl3 Tl1 88.51(4) 7_546 . ?
Tl2 Tl3 Tl4 73.81(4) . 7_546 ?
Tl1 Tl3 Tl4 139.52(5) 7_556 7_546 ?
Tl1 Tl3 Tl4 56.11(3) 7_546 7_546 ?
Tl1 Tl3 Tl4 128.92(3) . 7_546 ?
Tl2 Tl3 Tl4 73.81(4) . 7_556 ?
Tl1 Tl3 Tl4 56.11(3) 7_556 7_556 ?
Tl1 Tl3 Tl4 139.52(5) 7_546 7_556 ?
Tl1 Tl3 Tl4 128.92(3) . 7_556 ?
Tl4 Tl3 Tl4 98.71(5) 7_546 7_556 ?
Tl2 Tl3 Ba5 116.56(6) . 5_556 ?
Tl1 Tl3 Ba5 74.10(3) 7_556 5_556 ?
Tl1 Tl3 Ba5 74.10(3) 7_546 5_556 ?
Tl1 Tl3 Ba5 143.42(5) . 5_556 ?
Tl4 Tl3 Ba5 66.30(4) 7_546 5_556 ?
Tl4 Tl3 Ba5 66.30(4) 7_556 5_556 ?
Tl2 Tl3 Ba5 64.40(4) . 7_556 ?
Tl1 Tl3 Ba5 67.60(3) 7_556 7_556 ?
Tl1 Tl3 Ba5 150.62(5) 7_546 7_556 ?
Tl1 Tl3 Ba5 62.72(3) . 7_556 ?
Tl4 Tl3 Ba5 138.21(5) 7_546 7_556 ?
Tl4 Tl3 Ba5 69.60(4) 7_556 7_556 ?
Ba5 Tl3 Ba5 132.67(3) 5_556 7_556 ?
Tl2 Tl3 Ba5 64.40(4) . 7_546 ?
Tl1 Tl3 Ba5 150.62(5) 7_556 7_546 ?
Tl1 Tl3 Ba5 67.60(3) 7_546 7_546 ?
Tl1 Tl3 Ba5 62.72(3) . 7_546 ?
Tl4 Tl3 Ba5 69.60(4) 7_546 7_546 ?
Tl4 Tl3 Ba5 138.21(5) 7_556 7_546 ?
Ba5 Tl3 Ba5 132.67(3) 5_556 7_546 ?
Ba5 Tl3 Ba5 92.27(5) 7_556 7_546 ?
Tl2 Tl3 Ba5 164.98(6) . . ?
Tl1 Tl3 Ba5 62.66(3) 7_556 . ?
Tl1 Tl3 Ba5 62.66(3) 7_546 . ?
Tl1 Tl3 Ba5 64.96(5) . . ?
Tl4 Tl3 Ba5 114.95(4) 7_546 . ?
Tl4 Tl3 Ba5 114.95(4) 7_556 . ?
Ba5 Tl3 Ba5 78.46(6) 5_556 . ?
Ba5 Tl3 Ba5 106.07(4) 7_556 . ?
Ba5 Tl3 Ba5 106.07(4) 7_546 . ?
Tl2 Tl4 Tl2 119.72(6) 3_556 3_546 ?
Tl2 Tl4 Tl1 119.14(3) 3_556 . ?
Tl2 Tl4 Tl1 119.14(3) 3_546 . ?
Tl2 Tl4 Tl4 78.73(4) 3_556 5_657 ?
Tl2 Tl4 Tl4 78.73(4) 3_546 5_657 ?
Tl1 Tl4 Tl4 127.07(7) . 5_657 ?
Tl2 Tl4 Tl2 74.86(4) 3_556 5_656 ?
Tl2 Tl4 Tl2 74.86(4) 3_546 5_656 ?
Tl1 Tl4 Tl2 107.18(6) . 5_656 ?
Tl4 Tl4 Tl2 125.75(7) 5_657 5_656 ?
Tl2 Tl4 Tl3 166.99(5) 3_556 7_546 ?
Tl2 Tl4 Tl3 70.24(4) 3_546 7_546 ?
Tl1 Tl4 Tl3 54.72(3) . 7_546 ?
Tl4 Tl4 Tl3 96.18(5) 5_657 7_546 ?
Tl2 Tl4 Tl3 117.29(4) 5_656 7_546 ?
Tl2 Tl4 Tl3 70.24(4) 3_556 7_556 ?
Tl2 Tl4 Tl3 166.99(5) 3_546 7_556 ?
Tl1 Tl4 Tl3 54.72(3) . 7_556 ?
Tl4 Tl4 Tl3 96.18(5) 5_657 7_556 ?
Tl2 Tl4 Tl3 117.29(4) 5_656 7_556 ?
Tl3 Tl4 Tl3 98.71(5) 7_546 7_556 ?
Tl2 Tl4 Ba5 132.67(5) 3_556 3_545 ?
Tl2 Tl4 Ba5 60.11(3) 3_546 3_545 ?
Tl1 Tl4 Ba5 69.70(4) . 3_545 ?
Tl4 Tl4 Ba5 136.43(3) 5_657 3_545 ?
Tl2 Tl4 Ba5 59.03(4) 5_656 3_545 ?
Tl3 Tl4 Ba5 58.55(3) 7_546 3_545 ?
Tl3 Tl4 Ba5 120.67(5) 7_556 3_545 ?
Tl2 Tl4 Ba5 60.11(4) 3_556 3 ?
Tl2 Tl4 Ba5 132.67(5) 3_546 3 ?
Tl1 Tl4 Ba5 69.70(4) . 3 ?
Tl4 Tl4 Ba5 136.43(3) 5_657 3 ?
Tl2 Tl4 Ba5 59.03(4) 5_656 3 ?
Tl3 Tl4 Ba5 120.67(5) 7_546 3 ?
Tl3 Tl4 Ba5 58.55(3) 7_556 3 ?
Ba5 Tl4 Ba5 85.69(4) 3_545 3 ?
Tl2 Tl4 Ba5 59.87(3) 3_556 5_657 ?
Tl2 Tl4 Ba5 59.87(3) 3_546 5_657 ?
Tl1 Tl4 Ba5 164.12(5) . 5_657 ?
Tl4 Tl4 Ba5 68.81(5) 5_657 5_657 ?
Tl2 Tl4 Ba5 56.94(5) 5_656 5_657 ?
Tl3 Tl4 Ba5 129.64(3) 7_546 5_657 ?
Tl3 Tl4 Ba5 129.64(3) 7_556 5_657 ?
Ba5 Tl4 Ba5 99.04(4) 3_545 5_657 ?
Ba5 Tl4 Ba5 99.04(4) 3 5_657 ?
Tl2 Tl4 Ba5 109.88(4) 3_556 . ?
Tl2 Tl4 Ba5 109.88(4) 3_546 . ?
Tl1 Tl4 Ba5 61.52(5) . . ?
Tl4 Tl4 Ba5 65.55(6) 5_657 . ?
Tl2 Tl4 Ba5 168.70(5) 5_656 . ?
Tl3 Tl4 Ba5 57.30(3) 7_546 . ?
Tl3 Tl4 Ba5 57.30(3) 7_556 . ?
Ba5 Tl4 Ba5 113.72(4) 3_545 . ?
Ba5 Tl4 Ba5 113.72(4) 3 . ?
Ba5 Tl4 Ba5 134.36(5) 5_657 . ?
Tl2 Ba5 Tl1 126.61(3) 1_556 7_546 ?
Tl2 Ba5 Tl1 126.61(3) 1_556 7_556 ?
Tl1 Ba5 Tl1 94.73(5) 7_546 7_556 ?
Tl2 Ba5 Tl2 66.39(4) 1_556 7_556 ?
Tl1 Ba5 Tl2 162.69(6) 7_546 7_556 ?
Tl1 Ba5 Tl2 82.89(3) 7_556 7_556 ?
Tl2 Ba5 Tl2 66.39(4) 1_556 7_546 ?
Tl1 Ba5 Tl2 82.89(3) 7_546 7_546 ?
Tl1 Ba5 Tl2 162.69(6) 7_556 7_546 ?
Tl2 Ba5 Tl2 94.27(6) 7_556 7_546 ?
Tl2 Ba5 Tl3 63.58(5) 1_556 5_556 ?
Tl1 Ba5 Tl3 88.72(5) 7_546 5_556 ?
Tl1 Ba5 Tl3 88.72(5) 7_556 5_556 ?
Tl2 Ba5 Tl3 108.31(4) 7_556 5_556 ?
Tl2 Ba5 Tl3 108.31(4) 7_546 5_556 ?
Tl2 Ba5 Tl3 115.51(4) 1_556 7_556 ?
Tl1 Ba5 Tl3 116.61(5) 7_546 7_556 ?
Tl1 Ba5 Tl3 52.21(4) 7_556 7_556 ?
Tl2 Ba5 Tl3 49.12(3) 7_556 7_556 ?
Tl2 Ba5 Tl3 113.73(6) 7_546 7_556 ?
Tl3 Ba5 Tl3 132.67(3) 5_556 7_556 ?
Tl2 Ba5 Tl3 115.51(4) 1_556 7_546 ?
Tl1 Ba5 Tl3 52.21(4) 7_546 7_546 ?
Tl1 Ba5 Tl3 116.61(5) 7_556 7_546 ?
Tl2 Ba5 Tl3 113.73(6) 7_556 7_546 ?
Tl2 Ba5 Tl3 49.12(3) 7_546 7_546 ?
Tl3 Ba5 Tl3 132.67(3) 5_556 7_546 ?
Tl3 Ba5 Tl3 92.27(5) 7_556 7_546 ?
Tl2 Ba5 Tl3 165.12(6) 1_556 . ?
Tl1 Ba5 Tl3 48.79(3) 7_546 . ?
Tl1 Ba5 Tl3 48.79(3) 7_556 . ?
Tl2 Ba5 Tl3 121.89(4) 7_556 . ?
Tl2 Ba5 Tl3 121.89(4) 7_546 . ?
Tl3 Ba5 Tl3 101.54(6) 5_556 . ?
Tl3 Ba5 Tl3 73.93(4) 7_556 . ?
Tl3 Ba5 Tl3 73.93(4) 7_546 . ?
Tl2 Ba5 Tl1 144.69(6) 1_556 . ?
Tl1 Ba5 Tl1 72.49(4) 7_546 . ?
Tl1 Ba5 Tl1 72.49(4) 7_556 . ?
Tl2 Ba5 Tl1 90.52(4) 7_556 . ?
Tl2 Ba5 Tl1 90.52(4) 7_546 . ?
Tl3 Ba5 Tl1 151.73(6) 5_556 . ?
Tl3 Ba5 Tl1 48.30(3) 7_556 . ?
Tl3 Ba5 Tl1 48.30(3) 7_546 . ?
Tl3 Ba5 Tl1 50.19(4) . . ?
Tl2 Ba5 Tl4 48.27(3) 1_556 3_455 ?
Tl1 Ba5 Tl4 142.98(6) 7_546 3_455 ?
Tl1 Ba5 Tl4 78.34(3) 7_556 3_455 ?
Tl2 Ba5 Tl4 53.41(3) 7_556 3_455 ?
Tl2 Ba5 Tl4 113.63(5) 7_546 3_455 ?
Tl3 Ba5 Tl4 55.15(3) 5_556 3_455 ?
Tl3 Ba5 Tl4 87.90(3) 7_556 3_455 ?
Tl3 Ba5 Tl4 160.70(6) 7_546 3_455 ?
Tl3 Ba5 Tl4 124.36(4) . 3_455 ?
Tl1 Ba5 Tl4 136.13(3) . 3_455 ?
Tl2 Ba5 Tl4 48.27(3) 1_556 3_445 ?
Tl1 Ba5 Tl4 78.34(3) 7_546 3_445 ?
Tl1 Ba5 Tl4 142.98(6) 7_556 3_445 ?
Tl2 Ba5 Tl4 113.63(5) 7_556 3_445 ?
Tl2 Ba5 Tl4 53.41(3) 7_546 3_445 ?
Tl3 Ba5 Tl4 55.15(3) 5_556 3_445 ?
Tl3 Ba5 Tl4 160.70(6) 7_556 3_445 ?
Tl3 Ba5 Tl4 87.90(3) 7_546 3_445 ?
Tl3 Ba5 Tl4 124.36(4) . 3_445 ?
Tl1 Ba5 Tl4 136.13(3) . 3_445 ?
Tl4 Ba5 Tl4 85.69(4) 3_455 3_445 ?
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
Tl1 Tl1 2.988(2) 5_656 ?
Tl1 Tl3 3.0801(9) 7_556 ?
Tl1 Tl3 3.0801(9) 7_546 ?
Tl1 Tl4 3.132(2) . ?
Tl1 Tl3 3.234(2) . ?
Tl1 Ba5 3.6369(16) 7_546 ?
Tl1 Ba5 3.6369(16) 7_556 ?
Tl1 Ba5 3.814(2) . ?
Tl1 Ba5 4.0912(19) 3 ?
Tl1 Ba5 4.0912(19) 3_545 ?
Tl2 Tl3 3.0604(18) . ?
Tl2 Tl4 3.0938(11) 3_444 ?
Tl2 Tl4 3.0938(11) 3_454 ?
Tl2 Tl4 3.418(2) 5_656 ?
Tl2 Tl2 3.468(3) 5 ?
Tl2 Ba5 3.594(2) 1_554 ?
Tl2 Ba5 3.6502(17) 7_556 ?
Tl2 Ba5 3.6502(17) 7_546 ?
Tl3 Tl1 3.0801(9) 7_556 ?
Tl3 Tl1 3.0801(9) 7_546 ?
Tl3 Tl4 3.5262(14) 7_546 ?
Tl3 Tl4 3.5262(14) 7_556 ?
Tl3 Ba5 3.666(2) 5_556 ?
Tl3 Ba5 3.7110(15) 7_556 ?
Tl3 Ba5 3.7110(15) 7_546 ?
Tl3 Ba5 3.811(2) . ?
Tl4 Tl2 3.0938(11) 3_556 ?
Tl4 Tl2 3.0938(11) 3_546 ?
Tl4 Tl4 3.169(3) 5_657 ?
Tl4 Tl2 3.418(2) 5_656 ?
Tl4 Tl3 3.5262(14) 7_546 ?
Tl4 Tl3 3.5262(14) 7_556 ?
Tl4 Ba5 3.9345(16) 3_545 ?
Tl4 Ba5 3.9345(17) 3 ?
Tl4 Ba5 4.035(3) 5_657 ?
Tl4 Ba5 4.133(2) . ?
Ba5 Tl2 3.594(2) 1_556 ?
Ba5 Tl1 3.6369(16) 7_546 ?
Ba5 Tl1 3.6369(16) 7_556 ?
Ba5 Tl2 3.6502(17) 7_556 ?
Ba5 Tl2 3.6502(17) 7_546 ?
Ba5 Tl3 3.666(2) 5_556 ?
Ba5 Tl3 3.7110(15) 7_556 ?
Ba5 Tl3 3.7110(15) 7_546 ?
Ba5 Tl4 3.9345(16) 3_455 ?
Ba5 Tl4 3.9345(16) 3_445 ?
