#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:43:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324134.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_4324134
loop_
_publ_author_name
'Cheriyedath Raj Sankar'
'Savitree Bangarigadu-Sanasy'
'Abdeljalil Assoud'
'Holger Kleinke'
_publ_section_title
;
 Crystal Structures, Electronic Structures, and Physical Properties of
 Tl4MQ4 (M = Zr or Hf; Q = S or Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              245
_journal_page_last               249
_journal_paper_doi               10.1021/ic101925a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Hf Se4 Tl4'
_chemical_formula_weight         1311.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.110(14)
_cell_angle_beta                 105.052(13)
_cell_angle_gamma                90.092(13)
_cell_formula_units_Z            5
_cell_length_a                   9.288(8)
_cell_length_b                   9.271(8)
_cell_length_c                   16.005(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1287.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1650
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9280
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    86.450
_exptl_absorpt_correction_T_max  0.4785
_exptl_absorpt_correction_T_min  0.1295
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.787
_refine_diff_density_min         -6.013
_refine_diff_density_rms         1.338
_refine_ls_extinction_coef       0.00027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1075
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.3284
_reflns_number_gt                3304
_reflns_number_total             6715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101925a_si_004.cif
_cod_data_source_block           Tl4HfSe4
_cod_original_cell_volume        1287.7(19)
_cod_database_code               4324134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0570(3) 0.0838(3) 0.80122(16) 0.0326(6) Uani 1 1 d . . .
Tl2 Tl 0.2262(3) 0.7246(3) 0.40024(16) 0.0301(6) Uani 1 1 d . . .
Tl3 Tl 0.2304(3) 0.0884(3) 0.59727(17) 0.0325(6) Uani 1 1 d . . .
Tl4 Tl 0.2285(3) 0.4428(3) 0.79512(16) 0.0320(6) Uani 1 1 d . . .
Tl5 Tl 0.3806(3) 0.0883(3) 0.39145(17) 0.0332(6) Uani 1 1 d . . .
Tl6 Tl 0.3986(3) 0.7059(3) 0.19383(17) 0.0354(6) Uani 1 1 d . . .
Tl7 Tl 0.4137(3) 0.4569(3) 0.59882(16) 0.0311(6) Uani 1 1 d . . .
Tl8 Tl 0.5788(3) 0.0896(3) 0.19851(16) 0.0323(6) Uani 1 1 d . . .
Tl9 Tl 0.6060(3) 0.7256(3) 0.00207(16) 0.0327(6) Uani 1 1 d . . .
Tl10 Tl 0.7638(3) 0.0986(3) 0.00772(16) 0.0301(6) Uani 1 1 d . . .
Hf1 Hf 0.0182(3) 0.6855(2) 0.59967(15) 0.0204(5) Uani 1 1 d . . .
Hf2 Hf 0.1761(3) 0.3061(2) 0.19910(15) 0.0199(5) Uani 1 1 d . . .
Hf3 Hf 0.0000 0.5000 0.0000 0.0207(7) Uani 1 2 d S . .
Se1 Se 0.0559(7) 0.0422(6) 0.4009(4) 0.0252(12) Uani 1 1 d . . .
Se2 Se 0.0666(6) 0.3928(5) 0.5788(3) 0.0170(10) Uani 1 1 d . . .
Se3 Se 0.0684(6) 0.2260(6) 0.0200(3) 0.0186(11) Uani 1 1 d . . .
Se4 Se 0.0921(6) 0.5859(6) 0.1807(3) 0.0175(10) Uani 1 1 d . . .
Se5 Se 0.2403(6) 0.0286(6) 0.1946(4) 0.0214(11) Uani 1 1 d . . .
Se6 Se 0.2554(7) 0.3848(6) 0.3791(3) 0.0210(11) Uani 1 1 d . . .
Se7 Se 0.4478(6) 0.3781(7) 0.1969(4) 0.0231(12) Uani 1 1 d . . .
Se8 Se 0.7039(6) 0.2450(6) 0.3952(4) 0.0248(12) Uani 1 1 d . . .
Se9 Se 0.7198(6) 0.4296(6) 0.0031(4) 0.0223(12) Uani 1 1 d . . .
Se10 Se 0.8990(6) 0.2634(6) 0.2209(3) 0.0189(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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
Se5 Tl1 Se1 85.03(17) 2_556 2_556 ?
Se5 Tl1 Se10 78.52(15) 2_556 2_656 ?
Se1 Tl1 Se10 77.67(15) 2_556 2_656 ?
Se5 Tl1 Tl4 136.56(14) 2_556 . ?
Se1 Tl1 Tl4 96.70(13) 2_556 . ?
Se10 Tl1 Tl4 144.41(13) 2_656 . ?
Se5 Tl1 Tl8 133.71(14) 2_556 2_656 ?
Se1 Tl1 Tl8 90.51(14) 2_556 2_656 ?
Se10 Tl1 Tl8 55.62(11) 2_656 2_656 ?
Tl4 Tl1 Tl8 89.72(9) . 2_656 ?
Se2 Tl2 Se6 74.93(15) 2_566 . ?
Se2 Tl2 Se8 77.05(15) 2_566 2_666 ?
Se6 Tl2 Se8 86.74(15) . 2_666 ?
Se2 Tl2 Tl5 135.85(13) 2_566 1_565 ?
Se6 Tl2 Tl5 148.98(14) . 1_565 ?
Se8 Tl2 Tl5 102.32(13) 2_666 1_565 ?
Se2 Tl2 Tl7 130.32(13) 2_566 2_666 ?
Se6 Tl2 Tl7 56.69(12) . 2_666 ?
Se8 Tl2 Tl7 88.82(13) 2_666 2_666 ?
Tl5 Tl2 Tl7 93.50(10) 1_565 2_666 ?
Se1 Tl3 Se1 79.43(17) 2_556 . ?
Se1 Tl3 Se8 76.01(16) 2_556 2_656 ?
Se1 Tl3 Se8 101.00(17) . 2_656 ?
Se1 Tl3 Se2 88.02(16) 2_556 . ?
Se1 Tl3 Se2 72.72(15) . . ?
Se8 Tl3 Se2 163.76(17) 2_656 . ?
Se10 Tl4 Se9 85.14(15) 2_666 2_666 ?
Se10 Tl4 Se4 75.44(15) 2_666 2_566 ?
Se9 Tl4 Se4 77.57(15) 2_666 2_566 ?
Se10 Tl4 Tl6 134.54(13) 2_666 2_666 ?
Se9 Tl4 Tl6 96.55(13) 2_666 2_666 ?
Se4 Tl4 Tl6 149.40(13) 2_566 2_666 ?
Se10 Tl4 Tl1 132.34(14) 2_666 . ?
Se9 Tl4 Tl1 92.35(13) 2_666 . ?
Se4 Tl4 Tl1 57.69(11) 2_566 . ?
Tl6 Tl4 Tl1 93.07(9) 2_666 . ?
Se5 Tl5 Se6 79.24(15) . . ?
Se5 Tl5 Se1 84.03(17) . . ?
Se6 Tl5 Se1 77.11(16) . . ?
Se5 Tl5 Tl2 92.13(13) . 1_545 ?
Se6 Tl5 Tl2 135.02(15) . 1_545 ?
Se1 Tl5 Tl2 58.04(12) . 1_545 ?
Se4 Tl6 Se9 77.96(15) . 2_665 ?
Se4 Tl6 Se7 77.64(16) . . ?
Se9 Tl6 Se7 82.42(16) 2_665 . ?
Se4 Tl6 Tl4 136.67(13) . 2_666 ?
Se9 Tl6 Tl4 93.87(13) 2_665 2_666 ?
Se7 Tl6 Tl4 59.06(12) . 2_666 ?
Se8 Tl7 Se7 79.02(16) 2_666 2_666 ?
Se8 Tl7 Se2 77.29(16) 2_666 . ?
Se7 Tl7 Se2 105.20(15) 2_666 . ?
Se8 Tl7 Se6 87.23(16) 2_666 2_666 ?
Se7 Tl7 Se6 71.54(15) 2_666 2_666 ?
Se2 Tl7 Se6 164.52(15) . 2_666 ?
Se8 Tl7 Tl2 138.99(14) 2_666 2_666 ?
Se7 Tl7 Tl2 88.72(12) 2_666 2_666 ?
Se2 Tl7 Tl2 143.60(13) . 2_666 ?
Se6 Tl7 Tl2 51.84(12) 2_666 2_666 ?
Se7 Tl8 Se8 81.52(17) . . ?
Se7 Tl8 Se5 75.59(16) . . ?
Se8 Tl8 Se5 99.62(16) . . ?
Se7 Tl8 Se10 86.54(17) . . ?
Se8 Tl8 Se10 72.47(15) . . ?
Se5 Tl8 Se10 161.47(16) . . ?
Se7 Tl8 Tl1 139.80(14) . 2_656 ?
Se8 Tl8 Tl1 89.56(13) . 2_656 ?
Se5 Tl8 Tl1 144.59(14) . 2_656 ?
Se10 Tl8 Tl1 53.54(12) . 2_656 ?
Se9 Tl9 Se7 84.76(16) . 2_665 ?
Se9 Tl9 Se3 78.80(16) . 2_665 ?
Se7 Tl9 Se3 78.45(15) 2_665 2_665 ?
Se9 Tl9 Tl10 136.26(15) . 1_565 ?
Se7 Tl9 Tl10 92.11(13) 2_665 1_565 ?
Se3 Tl9 Tl10 57.94(11) 2_665 1_565 ?
Se3 Tl10 Se9 75.19(15) 1_655 . ?
Se3 Tl10 Se5 82.49(16) 1_655 2_655 ?
Se9 Tl10 Se5 97.65(15) . 2_655 ?
Se3 Tl10 Se10 75.97(15) 1_655 . ?
Se9 Tl10 Se10 79.96(15) . . ?
Se5 Tl10 Se10 158.24(16) 2_655 . ?
Se3 Tl10 Tl9 134.88(13) 1_655 1_545 ?
Se9 Tl10 Tl9 149.92(14) . 1_545 ?
Se5 Tl10 Tl9 87.89(12) 2_655 1_545 ?
Se10 Tl10 Tl9 105.09(12) . 1_545 ?
Se1 Hf1 Se8 91.6(2) 2_566 2_666 ?
Se1 Hf1 Se2 90.15(17) 2_566 2_566 ?
Se8 Hf1 Se2 92.74(18) 2_666 2_566 ?
Se1 Hf1 Se10 94.98(19) 2_566 2_666 ?
Se8 Hf1 Se10 89.02(18) 2_666 2_666 ?
Se2 Hf1 Se10 174.53(18) 2_566 2_666 ?
Se1 Hf1 Se2 172.28(19) 2_566 . ?
Se8 Hf1 Se2 92.29(18) 2_666 . ?
Se2 Hf1 Se2 82.99(16) 2_566 . ?
Se10 Hf1 Se2 91.76(16) 2_666 . ?
Se1 Hf1 Se6 90.36(19) 2_566 2_566 ?
Se8 Hf1 Se6 171.49(19) 2_666 2_566 ?
Se2 Hf1 Se6 95.55(18) 2_566 2_566 ?
Se10 Hf1 Se6 82.56(17) 2_666 2_566 ?
Se2 Hf1 Se6 86.80(17) . 2_566 ?
Se7 Hf2 Se5 91.31(19) . . ?
Se7 Hf2 Se3 94.76(19) . . ?
Se5 Hf2 Se3 88.95(18) . . ?
Se7 Hf2 Se6 90.82(19) . . ?
Se5 Hf2 Se6 92.05(17) . . ?
Se3 Hf2 Se6 174.3(2) . . ?
Se7 Hf2 Se10 172.3(2) . 1_455 ?
Se5 Hf2 Se10 93.54(18) . 1_455 ?
Se3 Hf2 Se10 91.36(18) . 1_455 ?
Se6 Hf2 Se10 82.98(18) . 1_455 ?
Se7 Hf2 Se4 89.85(18) . . ?
Se5 Hf2 Se4 172.74(19) . . ?
Se3 Hf2 Se4 83.81(16) . . ?
Se6 Hf2 Se4 95.10(17) . . ?
Se10 Hf2 Se4 86.10(17) 1_455 . ?
Se3 Hf3 Se3 180.0 . 2_565 ?
Se3 Hf3 Se9 92.37(17) . 2_665 ?
Se3 Hf3 Se9 87.63(17) 2_565 2_665 ?
Se3 Hf3 Se9 87.63(17) . 1_455 ?
Se3 Hf3 Se9 92.37(17) 2_565 1_455 ?
Se9 Hf3 Se9 180.00(6) 2_665 1_455 ?
Se3 Hf3 Se4 94.97(15) . 2_565 ?
Se3 Hf3 Se4 85.03(15) 2_565 2_565 ?
Se9 Hf3 Se4 91.59(16) 2_665 2_565 ?
Se9 Hf3 Se4 88.41(16) 1_455 2_565 ?
Se3 Hf3 Se4 85.03(15) . . ?
Se3 Hf3 Se4 94.97(15) 2_565 . ?
Se9 Hf3 Se4 88.41(16) 2_665 . ?
Se9 Hf3 Se4 91.59(16) 1_455 . ?
Se4 Hf3 Se4 180.00(9) 2_565 . ?
Hf1 Se1 Tl3 99.3(2) 2_566 2_556 ?
Hf1 Se1 Tl1 95.66(18) 2_566 2_556 ?
Tl3 Se1 Tl1 84.05(18) 2_556 2_556 ?
Hf1 Se1 Tl3 100.3(2) 2_566 . ?
Tl3 Se1 Tl3 100.57(17) 2_556 . ?
Tl1 Se1 Tl3 162.4(2) 2_556 . ?
Hf1 Se1 Tl5 96.61(19) 2_566 . ?
Tl3 Se1 Tl5 163.9(2) 2_556 . ?
Tl1 Se1 Tl5 92.31(17) 2_556 . ?
Tl3 Se1 Tl5 78.53(17) . . ?
Hf1 Se2 Hf1 97.01(16) 2_566 . ?
Hf1 Se2 Tl2 94.77(17) 2_566 2_566 ?
Hf1 Se2 Tl2 100.22(18) . 2_566 ?
Hf1 Se2 Tl7 96.40(16) 2_566 . ?
Hf1 Se2 Tl7 91.62(16) . . ?
Tl2 Se2 Tl7 162.60(18) 2_566 . ?
Hf1 Se2 Tl3 94.76(16) 2_566 . ?
Hf1 Se2 Tl3 161.1(2) . . ?
Tl2 Se2 Tl3 93.44(15) 2_566 . ?
Tl7 Se2 Tl3 72.39(13) . . ?
Hf2 Se3 Hf3 96.59(18) . . ?
Hf2 Se3 Tl10 98.87(17) . 1_455 ?
Hf3 Se3 Tl10 99.73(17) . 1_455 ?
Hf2 Se3 Tl9 90.46(17) . 2_665 ?
Hf3 Se3 Tl9 91.58(16) . 2_665 ?
Tl10 Se3 Tl9 164.4(2) 1_455 2_665 ?
Hf3 Se4 Hf2 94.41(17) . . ?
Hf3 Se4 Tl6 96.48(16) . . ?
Hf2 Se4 Tl6 95.53(18) . . ?
Hf3 Se4 Tl4 94.26(17) . 2_566 ?
Hf2 Se4 Tl4 97.44(16) . 2_566 ?
Tl6 Se4 Tl4 162.4(2) . 2_566 ?
Hf2 Se5 Tl1 97.19(19) . 2_556 ?
Hf2 Se5 Tl5 94.76(18) . . ?
Tl1 Se5 Tl5 96.02(17) 2_556 . ?
Hf2 Se5 Tl10 101.77(17) . 2_655 ?
Tl1 Se5 Tl10 102.38(18) 2_556 2_655 ?
Tl5 Se5 Tl10 153.4(2) . 2_655 ?
Hf2 Se5 Tl8 93.62(18) . . ?
Tl1 Se5 Tl8 168.9(2) 2_556 . ?
Tl5 Se5 Tl8 80.52(16) . . ?
Tl10 Se5 Tl8 77.75(14) 2_655 . ?
Hf2 Se6 Hf1 96.73(19) . 2_566 ?
Hf2 Se6 Tl5 92.89(17) . . ?
Hf1 Se6 Tl5 95.67(17) 2_566 . ?
Hf2 Se6 Tl2 96.41(16) . . ?
Hf1 Se6 Tl2 98.05(18) 2_566 . ?
Tl5 Se6 Tl2 162.4(2) . . ?
Hf2 Se6 Tl7 95.73(16) . 2_666 ?
Hf1 Se6 Tl7 164.6(2) 2_566 2_666 ?
Tl5 Se6 Tl7 92.77(17) . 2_666 ?
Tl2 Se6 Tl7 71.47(13) . 2_666 ?
Hf2 Se7 Tl8 99.4(2) . . ?
Hf2 Se7 Tl9 95.88(19) . 2_665 ?
Tl8 Se7 Tl9 84.65(17) . 2_665 ?
Hf2 Se7 Tl6 96.59(18) . . ?
Tl8 Se7 Tl6 164.0(2) . . ?
Tl9 Se7 Tl6 93.54(16) 2_665 . ?
Hf2 Se7 Tl7 100.38(19) . 2_666 ?
Tl8 Se7 Tl7 98.37(16) . 2_666 ?
Tl9 Se7 Tl7 162.7(2) 2_665 2_666 ?
Tl6 Se7 Tl7 78.83(16) . 2_666 ?
Hf1 Se8 Tl7 98.51(19) 2_666 2_666 ?
Hf1 Se8 Tl8 100.96(19) 2_666 . ?
Tl7 Se8 Tl8 101.04(18) 2_666 . ?
Hf1 Se8 Tl2 94.23(19) 2_666 2_666 ?
Tl7 Se8 Tl2 95.72(17) 2_666 2_666 ?
Tl8 Se8 Tl2 155.3(2) . 2_666 ?
Hf1 Se8 Tl3 93.05(18) 2_666 2_656 ?
Tl7 Se8 Tl3 167.7(2) 2_666 2_656 ?
Tl8 Se8 Tl3 80.64(16) . 2_656 ?
Tl2 Se8 Tl3 79.25(14) 2_666 2_656 ?
Hf3 Se9 Tl9 96.75(18) 1_655 . ?
Hf3 Se9 Tl6 96.48(17) 1_655 2_665 ?
Tl9 Se9 Tl6 96.46(16) . 2_665 ?
Hf3 Se9 Tl4 95.70(18) 1_655 2_666 ?
Tl9 Se9 Tl4 80.96(16) . 2_666 ?
Tl6 Se9 Tl4 167.8(2) 2_665 2_666 ?
Hf3 Se9 Tl10 97.01(17) 1_655 . ?
Tl9 Se9 Tl10 166.2(2) . . ?
Tl6 Se9 Tl10 82.69(16) 2_665 . ?
Tl4 Se9 Tl10 96.95(15) 2_666 . ?
Hf1 Se10 Hf2 97.23(18) 2_666 1_655 ?
Hf1 Se10 Tl4 99.23(18) 2_666 2_666 ?
Hf2 Se10 Tl4 101.02(17) 1_655 2_666 ?
Hf1 Se10 Tl1 91.08(15) 2_666 2_656 ?
Hf2 Se10 Tl1 90.34(17) 1_655 2_656 ?
Tl4 Se10 Tl1 163.5(2) 2_666 2_656 ?
Hf1 Se10 Tl8 94.00(15) 2_666 . ?
Hf2 Se10 Tl8 158.3(2) 1_655 . ?
Tl4 Se10 Tl8 95.46(17) 2_666 . ?
Tl1 Se10 Tl8 70.84(13) 2_656 . ?
Hf1 Se10 Tl10 161.9(2) 2_666 . ?
Hf2 Se10 Tl10 91.75(15) 1_655 . ?
Tl4 Se10 Tl10 94.41(15) 2_666 . ?
Tl1 Se10 Tl10 73.10(13) 2_656 . ?
Tl8 Se10 Tl10 72.78(13) . . ?
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 Se5 2.973(7) 2_556 ?
Tl1 Se1 3.053(7) 2_556 ?
Tl1 Se10 3.190(6) 2_656 ?
Tl1 Tl4 3.721(4) . ?
Tl1 Tl8 3.747(4) 2_656 ?
Tl2 Se2 3.055(6) 2_566 ?
Tl2 Se6 3.105(6) . ?
Tl2 Se8 3.109(7) 2_666 ?
Tl2 Tl5 3.711(4) 1_565 ?
Tl2 Tl7 3.744(4) 2_666 ?
Tl3 Se1 2.930(7) 2_556 ?
Tl3 Se1 3.064(7) . ?
Tl3 Se8 3.177(7) 2_656 ?
Tl3 Se2 3.248(6) . ?
Tl4 Se10 3.013(6) 2_666 ?
Tl4 Se9 3.064(6) 2_666 ?
Tl4 Se4 3.120(6) 2_566 ?
Tl4 Tl6 3.708(5) 2_666 ?
Tl5 Se5 2.990(6) . ?
Tl5 Se6 3.016(6) . ?
Tl5 Se1 3.093(7) . ?
Tl5 Tl2 3.711(4) 1_545 ?
Tl6 Se4 2.992(6) . ?
Tl6 Se9 2.998(6) 2_665 ?
Tl6 Se7 3.084(7) . ?
Tl6 Tl4 3.708(5) 2_666 ?
Tl7 Se8 2.962(7) 2_666 ?
Tl7 Se7 3.171(7) 2_666 ?
Tl7 Se2 3.197(6) . ?
Tl7 Se6 3.300(7) 2_666 ?
Tl7 Tl2 3.744(4) 2_666 ?
Tl8 Se7 2.944(6) . ?
Tl8 Se8 3.037(7) . ?
Tl8 Se5 3.176(7) . ?
Tl8 Se10 3.274(6) . ?
Tl8 Tl1 3.747(4) 2_656 ?
Tl9 Se9 2.945(6) . ?
Tl9 Se7 3.000(7) 2_665 ?
Tl9 Se3 3.177(7) 2_665 ?
Tl9 Tl10 3.725(4) 1_565 ?
Tl10 Se3 3.005(6) 1_655 ?
Tl10 Se9 3.112(6) . ?
Tl10 Se5 3.155(6) 2_655 ?
Tl10 Se10 3.283(6) . ?
Tl10 Tl9 3.725(4) 1_545 ?
Hf1 Se1 2.619(6) 2_566 ?
Hf1 Se8 2.634(7) 2_666 ?
Hf1 Se2 2.670(6) 2_566 ?
Hf1 Se10 2.693(6) 2_666 ?
Hf1 Se2 2.705(6) . ?
Hf1 Se6 2.748(6) 2_566 ?
Hf2 Se7 2.620(7) . ?
Hf2 Se5 2.630(6) . ?
Hf2 Se3 2.691(6) . ?
Hf2 Se6 2.692(6) . ?
Hf2 Se10 2.726(6) 1_455 ?
Hf2 Se4 2.771(6) . ?
Hf3 Se3 2.693(5) . ?
Hf3 Se3 2.693(5) 2_565 ?
Hf3 Se9 2.698(6) 2_665 ?
Hf3 Se9 2.698(6) 1_455 ?
Hf3 Se4 2.706(5) 2_565 ?
Hf3 Se4 2.706(5) . ?
Se1 Hf1 2.619(6) 2_566 ?
Se1 Tl3 2.930(7) 2_556 ?
Se1 Tl1 3.053(7) 2_556 ?
Se2 Hf1 2.670(6) 2_566 ?
Se2 Tl2 3.055(6) 2_566 ?
Se3 Tl10 3.005(6) 1_455 ?
Se3 Tl9 3.177(7) 2_665 ?
Se4 Tl4 3.120(6) 2_566 ?
Se5 Tl1 2.973(7) 2_556 ?
Se5 Tl10 3.155(6) 2_655 ?
Se6 Hf1 2.748(6) 2_566 ?
Se6 Tl7 3.300(7) 2_666 ?
Se7 Tl9 3.000(7) 2_665 ?
Se7 Tl7 3.171(7) 2_666 ?
Se8 Hf1 2.634(7) 2_666 ?
Se8 Tl7 2.962(7) 2_666 ?
Se8 Tl2 3.109(7) 2_666 ?
Se8 Tl3 3.177(7) 2_656 ?
Se9 Hf3 2.698(6) 1_655 ?
Se9 Tl6 2.998(6) 2_665 ?
Se9 Tl4 3.064(6) 2_666 ?
Se10 Hf1 2.693(6) 2_666 ?
Se10 Hf2 2.726(6) 1_655 ?
Se10 Tl4 3.013(6) 2_666 ?
Se10 Tl1 3.190(6) 2_656 ?
