#------------------------------------------------------------------------------
#$Date: 2021-04-16 12:22:31 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561864.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_1561864
loop_
_publ_author_name
'Ward, Matthew D.'
'Oh, George N.'
'Mesbah, Adel'
'Lee, Minseong'
'Sang Choi, Eun'
'Ibers, James A.'
_publ_section_title
;
 Syntheses and characterization of the cubic uranium chalcogenides
 Rh2U6S15, Cs2Ti2U6Se15, Cs2Cr2U6Se15, and Cs2Ti2U6Te15
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              14
_journal_page_last               19
_journal_paper_doi               10.1016/j.jssc.2015.04.005
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'Se15 Ti2 U6, 0.06(Cs12), 1.24(Cs)'
_chemical_formula_sum            'Cs2 Se15 Ti2 U6'
_chemical_formula_weight         2974.20
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9062(8)
_cell_length_b                   13.9062(8)
_cell_length_c                   13.9062(8)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.93
_cell_volume                     2689.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.236
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    59.516
_exptl_absorpt_correction_T_max  0.0322
_exptl_absorpt_correction_T_min  0.0032
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.346
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.164
_refine_diff_density_max         2.365
_refine_diff_density_min         -3.364
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       0.00054(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   2.835
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         553
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.832
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²] where P=(1.0000Fo²+0.0000Fc²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                543
_reflns_number_total             553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_original_cell_volume        2689.2(5)
_cod_database_code               1561864
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, 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+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, 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+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+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, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-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+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -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+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -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+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+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, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.29372(2) 0.29372(2) 0.00525(13) Uani 1 4 d S T P . .
Cs1 Cs 0.0000 0.5000 0.5000 0.0077(3) Uani 0.829(4) 16 d S T P . .
Cs2 Cs 0.0000 0.0000 0.1096(9) 0.132(6) Uani 0.2524(18) 8 d S T P . .
Se1 Se 0.12750(3) 0.12750(3) 0.31362(5) 0.00518(15) Uani 1 2 d S T P . .
Se2 Se 0.2500 0.0000 0.5000 0.0066(2) Uani 1 8 d S T P . .
Ti1 Ti 0.2500 0.2500 0.2500 0.0056(4) Uani 1 12 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
Se1 U1 Se1 121.10(3) . 59
Se1 U1 Se1 74.59(2) . 52
Se1 U1 Se1 77.42(2) 59 52
Se1 U1 Se1 77.42(2) . 9
Se1 U1 Se1 74.59(2) 59 9
Se1 U1 Se1 121.10(3) 52 9
Se1 U1 Se2 142.404(12) . 9
Se1 U1 Se2 75.150(12) 59 9
Se1 U1 Se2 142.405(12) 52 9
Se1 U1 Se2 75.150(12) 9 9
Se1 U1 Se2 75.151(12) . 77
Se1 U1 Se2 142.405(12) 59 77
Se1 U1 Se2 75.150(12) 52 77
Se1 U1 Se2 142.405(12) 9 77
Se2 U1 Se2 113.936(11) 9 77
Se1 U1 Se1 74.465(18) . 77
Se1 U1 Se1 140.565(10) 59 77
Se1 U1 Se1 140.565(10) 52 77
Se1 U1 Se1 74.466(18) 9 77
Se2 U1 Se1 73.760(8) 9 77
Se2 U1 Se1 73.760(8) 77 77
Se1 U1 Se1 140.566(10) . 30_455
Se1 U1 Se1 74.466(18) 59 30_455
Se1 U1 Se1 74.466(18) 52 30_455
Se1 U1 Se1 140.565(10) 9 30_455
Se2 U1 Se1 73.760(8) 9 30_455
Se2 U1 Se1 73.760(8) 77 30_455
Se1 U1 Se1 118.27(3) 77 30_455
Se1 U1 Ti1 118.043(14) . 28_455
Se1 U1 Ti1 45.071(12) 59 28_455
Se1 U1 Ti1 45.071(12) 52 28_455
Se1 U1 Ti1 118.042(14) 9 28_455
Se2 U1 Ti1 97.521(2) 9 28_455
Se2 U1 Ti1 97.521(2) 77 28_455
Se1 U1 Ti1 163.026(16) 77 28_455
Se1 U1 Ti1 44.760(11) 30_455 28_455
Se1 U1 Ti1 45.070(12) . .
Se1 U1 Ti1 118.042(14) 59 .
Se1 U1 Ti1 118.042(14) 52 .
Se1 U1 Ti1 45.071(12) 9 .
Se2 U1 Ti1 97.521(2) 9 .
Se2 U1 Ti1 97.521(2) 77 .
Se1 U1 Ti1 44.760(11) 77 .
Se1 U1 Ti1 163.026(16) 30_455 .
Ti1 U1 Ti1 152.214(10) 28_455 .
Se1 U1 Cs1 119.452(13) . .
Se1 U1 Cs1 119.452(13) 59 .
Se1 U1 Cs1 119.452(13) 52 .
Se1 U1 Cs1 119.452(14) 9 .
Se2 U1 Cs1 56.968(5) 9 .
Se2 U1 Cs1 56.968(5) 77 .
Se1 U1 Cs1 59.133(13) 77 .
Se1 U1 Cs1 59.133(13) 30_455 .
Ti1 U1 Cs1 103.893(5) 28_455 .
Ti1 U1 Cs1 103.893(5) . .
Se1 U1 Cs2 70.16(9) . 9
Se1 U1 Cs2 51.75(8) 59 9
Se1 U1 Cs2 70.16(9) 52 9
Se1 U1 Cs2 51.75(8) 9 9
Se2 U1 Cs2 110.12(12) 9 9
Se2 U1 Cs2 135.95(12) 77 9
Se1 U1 Cs2 120.00(2) 77 9
Se1 U1 Cs2 120.00(2) 30_455 9
Ti1 U1 Cs2 76.465(8) 28_455 9
Ti1 U1 Cs2 76.465(8) . 9
Cs1 U1 Cs2 167.08(12) . 9
Se2 Cs1 Se2 180.0 57_566 9
Se2 Cs1 Se2 90.0 57_566 77
Se2 Cs1 Se2 90.0 9 77
Se2 Cs1 Se2 90.0 57_566 29_455
Se2 Cs1 Se2 90.0 9 29_455
Se2 Cs1 Se2 180.0 77 29_455
Se2 Cs1 Se1 60.550(6) 57_566 78
Se2 Cs1 Se1 119.450(6) 9 78
Se2 Cs1 Se1 119.450(6) 77 78
Se2 Cs1 Se1 60.550(6) 29_455 78
Se2 Cs1 Se1 119.450(6) 57_566 30_455
Se2 Cs1 Se1 60.550(6) 9 30_455
Se2 Cs1 Se1 60.550(6) 77 30_455
Se2 Cs1 Se1 119.450(6) 29_455 30_455
Se1 Cs1 Se1 180.000(12) 78 30_455
Se2 Cs1 Se1 60.550(6) 57_566 80_455
Se2 Cs1 Se1 119.450(6) 9 80_455
Se2 Cs1 Se1 60.550(6) 77 80_455
Se2 Cs1 Se1 119.450(6) 29_455 80_455
Se1 Cs1 Se1 121.100(11) 78 80_455
Se1 Cs1 Se1 58.900(12) 30_455 80_455
Se2 Cs1 Se1 119.450(6) 57_566 32
Se2 Cs1 Se1 60.550(6) 9 32
Se2 Cs1 Se1 119.450(6) 77 32
Se2 Cs1 Se1 60.550(6) 29_455 32
Se1 Cs1 Se1 58.900(12) 78 32
Se1 Cs1 Se1 121.100(11) 30_455 32
Se1 Cs1 Se1 180.000(12) 80_455 32
Se2 Cs1 Se1 119.450(6) 57_566 79_455
Se2 Cs1 Se1 60.550(6) 9 79_455
Se2 Cs1 Se1 119.450(6) 77 79_455
Se2 Cs1 Se1 60.550(6) 29_455 79_455
Se1 Cs1 Se1 121.100(11) 78 79_455
Se1 Cs1 Se1 58.900(11) 30_455 79_455
Se1 Cs1 Se1 88.11(2) 80_455 79_455
Se1 Cs1 Se1 91.89(2) 32 79_455
Se2 Cs1 Se1 60.550(6) 57_566 31
Se2 Cs1 Se1 119.450(6) 9 31
Se2 Cs1 Se1 60.550(6) 77 31
Se2 Cs1 Se1 119.450(6) 29_455 31
Se1 Cs1 Se1 58.900(11) 78 31
Se1 Cs1 Se1 121.100(12) 30_455 31
Se1 Cs1 Se1 91.89(2) 80_455 31
Se1 Cs1 Se1 88.11(2) 32 31
Se1 Cs1 Se1 180.0 79_455 31
Se2 Cs1 Se1 60.550(6) 57_566 29_455
Se2 Cs1 Se1 119.450(6) 9 29_455
Se2 Cs1 Se1 119.450(6) 77 29_455
Se2 Cs1 Se1 60.550(6) 29_455 29_455
Se1 Cs1 Se1 91.89(2) 78 29_455
Se1 Cs1 Se1 88.11(2) 30_455 29_455
Se1 Cs1 Se1 58.900(11) 80_455 29_455
Se1 Cs1 Se1 121.100(11) 32 29_455
Se1 Cs1 Se1 58.900(11) 79_455 29_455
Se1 Cs1 Se1 121.100(11) 31 29_455
Se2 Cs1 Se1 119.450(6) 57_566 77
Se2 Cs1 Se1 60.550(6) 9 77
Se2 Cs1 Se1 60.550(6) 77 77
Se2 Cs1 Se1 119.450(6) 29_455 77
Se1 Cs1 Se1 88.11(2) 78 77
Se1 Cs1 Se1 91.89(2) 30_455 77
Se1 Cs1 Se1 121.100(12) 80_455 77
Se1 Cs1 Se1 58.900(12) 32 77
Se1 Cs1 Se1 121.100(11) 79_455 77
Se1 Cs1 Se1 58.900(12) 31 77
Se1 Cs1 Se1 180.0 29_455 77
Cs2 Cs2 Cs2 60.0 57 53
Cs2 Cs2 Cs2 90.0 57 9
Cs2 Cs2 Cs2 60.0 53 9
Cs2 Cs2 Cs2 60.0 57 5
Cs2 Cs2 Cs2 90.0 53 5
Cs2 Cs2 Cs2 60.0 9 5
Cs2 Cs2 Cs2 45.0 57 49
Cs2 Cs2 Cs2 45.0 53 49
Cs2 Cs2 Cs2 45.0 9 49
Cs2 Cs2 Cs2 45.0 5 49
Cs2 Cs2 Se1 149.42(2) 57 52
Cs2 Cs2 Se1 101.46(10) 53 52
Cs2 Cs2 Se1 101.46(10) 9 52
Cs2 Cs2 Se1 149.42(2) 5 52
Cs2 Cs2 Se1 138.53(12) 49 52
Cs2 Cs2 Se1 101.46(10) 57 51
Cs2 Cs2 Se1 149.42(2) 53 51
Cs2 Cs2 Se1 149.42(2) 9 51
Cs2 Cs2 Se1 101.46(10) 5 51
Cs2 Cs2 Se1 138.53(12) 49 51
Se1 Cs2 Se1 82.9(2) 52 51
Cs2 Cs2 Se1 101.46(10) 57 2
Cs2 Cs2 Se1 101.46(10) 53 2
Cs2 Cs2 Se1 149.42(2) 9 2
Cs2 Cs2 Se1 149.42(2) 5 2
Cs2 Cs2 Se1 138.53(12) 49 2
Se1 Cs2 Se1 55.84(14) 52 2
Se1 Cs2 Se1 55.84(14) 51 2
Cs2 Cs2 Se1 149.42(2) 57 .
Cs2 Cs2 Se1 149.42(2) 53 .
Cs2 Cs2 Se1 101.46(10) 9 .
Cs2 Cs2 Se1 101.46(10) 5 .
Cs2 Cs2 Se1 138.53(12) 49 .
Se1 Cs2 Se1 55.84(14) 52 .
Se1 Cs2 Se1 55.84(14) 51 .
Se1 Cs2 Se1 82.9(2) 2 .
Cs2 Cs2 U1 112.06(8) 57 5
Cs2 Cs2 U1 167.08(12) 53 5
Cs2 Cs2 U1 112.06(8) 9 5
Cs2 Cs2 U1 77.08(12) 5 5
Cs2 Cs2 U1 122.08(12) 49 5
Se1 Cs2 U1 89.9(2) 52 5
Se1 Cs2 U1 37.37(6) 51 5
Se1 Cs2 U1 89.9(2) 2 5
Se1 Cs2 U1 37.37(6) . 5
Cs2 Cs2 U1 112.06(8) 57 54
Cs2 Cs2 U1 77.08(12) 53 54
Cs2 Cs2 U1 112.06(8) 9 54
Cs2 Cs2 U1 167.08(12) 5 54
Cs2 Cs2 U1 122.08(12) 49 54
Se1 Cs2 U1 37.37(6) 52 54
Se1 Cs2 U1 89.9(2) 51 54
Se1 Cs2 U1 37.37(6) 2 54
Se1 Cs2 U1 89.9(2) . 54
U1 Cs2 U1 115.8(2) 5 54
Cs2 Cs2 U1 77.08(12) 57 2
Cs2 Cs2 U1 112.06(8) 53 2
Cs2 Cs2 U1 167.08(12) 9 2
Cs2 Cs2 U1 112.06(8) 5 2
Cs2 Cs2 U1 122.08(12) 49 2
Se1 Cs2 U1 89.9(2) 52 2
Se1 Cs2 U1 37.37(6) 51 2
Se1 Cs2 U1 37.37(6) 2 2
Se1 Cs2 U1 89.9(2) . 2
U1 Cs2 U1 73.61(11) 5 2
U1 Cs2 U1 73.61(11) 54 2
Ti1 Se1 U1 81.100(12) . 5
Ti1 Se1 U1 81.100(12) . .
U1 Se1 U1 161.49(2) 5 .
Ti1 Se1 U1 79.299(17) . 81
U1 Se1 U1 90.826(13) 5 81
U1 Se1 U1 90.825(13) . 81
Ti1 Se1 Cs1 154.22(2) . 33_445
U1 Se1 Cs1 99.114(12) 5 33_445
U1 Se1 Cs1 99.114(12) . 33_445
U1 Se1 Cs1 74.919(14) 81 33_445
Ti1 Se1 Cs2 111.30(12) . .
U1 Se1 Cs2 90.88(2) 5 .
U1 Se1 Cs2 90.88(2) . .
U1 Se1 Cs2 169.40(12) 81 .
Cs1 Se1 Cs2 94.48(12) 33_445 .
U1 Se2 U1 92.464(2) 34_545 6_556
U1 Se2 U1 156.065(11) 34_545 81
U1 Se2 U1 92.464(2) 6_556 81
U1 Se2 U1 92.464(2) 34_545 5
U1 Se2 U1 156.065(11) 6_556 5
U1 Se2 U1 92.464(2) 81 5
U1 Se2 Cs1 78.032(5) 34_545 33_445
U1 Se2 Cs1 101.968(5) 6_556 33_445
U1 Se2 Cs1 78.032(5) 81 33_445
U1 Se2 Cs1 101.968(5) 5 33_445
U1 Se2 Cs1 101.968(5) 34_545 5
U1 Se2 Cs1 78.032(5) 6_556 5
U1 Se2 Cs1 101.968(5) 81 5
U1 Se2 Cs1 78.032(5) 5 5
Cs1 Se2 Cs1 180.0 33_445 5
Se1 Ti1 Se1 89.02(2) . 81
Se1 Ti1 Se1 90.98(2) . 9
Se1 Ti1 Se1 180.0 81 9
Se1 Ti1 Se1 89.02(2) . 77
Se1 Ti1 Se1 90.98(2) 81 77
Se1 Ti1 Se1 89.02(2) 9 77
Se1 Ti1 Se1 90.98(2) . 5
Se1 Ti1 Se1 89.02(2) 81 5
Se1 Ti1 Se1 90.98(2) 9 5
Se1 Ti1 Se1 180.000(14) 77 5
Se1 Ti1 Se1 180.0 . 73
Se1 Ti1 Se1 90.98(2) 81 73
Se1 Ti1 Se1 89.02(2) 9 73
Se1 Ti1 Se1 90.98(2) 77 73
Se1 Ti1 Se1 89.02(2) 5 73
Se1 Ti1 U1 126.170(2) . 73
Se1 Ti1 U1 53.830(2) 81 73
Se1 Ti1 U1 126.170(2) 9 73
Se1 Ti1 U1 124.058(15) 77 73
Se1 Ti1 U1 55.942(15) 5 73
Se1 Ti1 U1 53.830(2) 73 73
Se1 Ti1 U1 53.830(2) . 5
Se1 Ti1 U1 55.942(15) 81 5
Se1 Ti1 U1 124.058(15) 9 5
Se1 Ti1 U1 126.170(2) 77 5
Se1 Ti1 U1 53.830(2) 5 5
Se1 Ti1 U1 126.170(2) 73 5
U1 Ti1 U1 72.494(5) 73 5
Se1 Ti1 U1 126.170(2) . 77
Se1 Ti1 U1 124.058(15) 81 77
Se1 Ti1 U1 55.942(15) 9 77
Se1 Ti1 U1 53.830(2) 77 77
Se1 Ti1 U1 126.170(2) 5 77
Se1 Ti1 U1 53.830(2) 73 77
U1 Ti1 U1 107.506(5) 73 77
U1 Ti1 U1 180.0 5 77
Se1 Ti1 U1 55.942(15) . 81
Se1 Ti1 U1 53.830(2) 81 81
Se1 Ti1 U1 126.170(2) 9 81
Se1 Ti1 U1 53.830(2) 77 81
Se1 Ti1 U1 126.170(2) 5 81
Se1 Ti1 U1 124.058(15) 73 81
U1 Ti1 U1 107.506(5) 73 81
U1 Ti1 U1 72.494(5) 5 81
U1 Ti1 U1 107.506(5) 77 81
Se1 Ti1 U1 124.058(15) . 9
Se1 Ti1 U1 126.170(2) 81 9
Se1 Ti1 U1 53.830(2) 9 9
Se1 Ti1 U1 126.170(2) 77 9
Se1 Ti1 U1 53.830(2) 5 9
Se1 Ti1 U1 55.942(15) 73 9
U1 Ti1 U1 72.494(5) 73 9
U1 Ti1 U1 107.506(5) 5 9
U1 Ti1 U1 72.494(5) 77 9
U1 Ti1 U1 180.0 81 9
Se1 Ti1 U1 53.830(2) . .
Se1 Ti1 U1 126.170(2) 81 .
Se1 Ti1 U1 53.830(2) 9 .
Se1 Ti1 U1 55.941(15) 77 .
Se1 Ti1 U1 124.059(15) 5 .
Se1 Ti1 U1 126.170(2) 73 .
U1 Ti1 U1 180.0 73 .
U1 Ti1 U1 107.506(5) 5 .
U1 Ti1 U1 72.494(5) 77 .
U1 Ti1 U1 72.494(5) 81 .
U1 Ti1 U1 107.506(5) 9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Se1 2.9263(2) .
U1 Se1 2.9263(2) 59
U1 Se1 2.9263(2) 52
U1 Se1 2.9263(2) 9
U1 Se2 2.9322(2) 9
U1 Se2 2.9322(2) 77
U1 Se1 3.0195(7) 77
U1 Se1 3.0195(7) 30_455
U1 Ti1 3.5813(2) 28_455
U1 Ti1 3.5813(2) .
U1 Cs1 4.0567(4) .
U1 Cs2 4.821(6) 9
Cs1 Se2 3.4765(2) 57_566
Cs1 Se2 3.4765(2) 9
Cs1 Se2 3.4765(2) 77
Cs1 Se2 3.4765(2) 29_455
Cs1 Se1 3.6063(6) 78
Cs1 Se1 3.6063(6) 30_455
Cs1 Se1 3.6063(6) 80_455
Cs1 Se1 3.6063(6) 32
Cs1 Se1 3.6063(6) 79_455
Cs1 Se1 3.6063(6) 31
Cs1 Se1 3.6063(6) 29_455
Cs1 Se1 3.6063(6) 77
Cs2 Cs2 2.155(17) 57
Cs2 Cs2 2.155(17) 53
Cs2 Cs2 2.155(17) 9
Cs2 Cs2 2.155(17) 5
Cs2 Cs2 3.05(2) 49
Cs2 Se1 3.787(9) 52
Cs2 Se1 3.787(9) 51
Cs2 Se1 3.787(9) 2
Cs2 Se1 3.787(9) .
Cs2 U1 4.821(6) 5
Cs2 U1 4.821(6) 54
Cs2 U1 4.821(6) 2
Se1 Ti1 2.5663(6) .
Se1 U1 2.9263(2) 5
Se1 U1 3.0195(7) 81
Se1 Cs1 3.6063(6) 33_445
Se2 U1 2.9322(2) 34_545
Se2 U1 2.9323(2) 6_556
Se2 U1 2.9322(2) 81
Se2 U1 2.9322(2) 5
Se2 Cs1 3.4765(2) 33_445
Se2 Cs1 3.4765(2) 5
Ti1 Se1 2.5664(6) 81
Ti1 Se1 2.5664(6) 9
Ti1 Se1 2.5664(6) 77
Ti1 Se1 2.5664(6) 5
Ti1 Se1 2.5664(6) 73
Ti1 U1 3.5813(2) 73
Ti1 U1 3.5813(2) 5
Ti1 U1 3.5813(2) 77
Ti1 U1 3.5813(2) 81
Ti1 U1 3.5813(2) 9
