#------------------------------------------------------------------------------
#$Date: 2021-04-16 12:21:18 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561863.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_1561863
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_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                   14.0029(4)
_cell_length_b                   14.0029(4)
_cell_length_c                   14.0029(4)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.249
_cell_measurement_theta_min      2.910
_cell_volume                     2745.71(14)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30718
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.299
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    58.292
_exptl_absorpt_correction_T_max  0.6493
_exptl_absorpt_correction_T_min  0.0782
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.195
_exptl_crystal_description       'rectangular column'
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.710
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.045
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(1.0000Fo²+0.0000Fc²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                516
_reflns_number_total             539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2745.7(2)
_cod_database_code               1561863
_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           2014/6
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 0.29338(2) 0.29338(2) 0.00528(10) Uani 1 4 d S T P . .
Cs1 Cs 0.0000 0.5000 0.5000 0.0067(2) Uani 1.003(3) 16 d S T P . .
Cs2 Cs 0.1322(5) 0.0000 0.0000 0.0465(17) Uani 0.1653(15) 8 d S T P . .
Se1 Se 0.12782(2) 0.12782(2) 0.31353(3) 0.00571(12) Uani 1 2 d S T P . .
Se2 Se 0.2500 0.0000 0.5000 0.00448(17) Uani 1 8 d S T P . .
Ti1 Ti 0.2500 0.2500 0.2500 0.0036(3) 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 77.354(18) 59 52
Se1 U1 Se1 74.935(18) 59 9
Se1 U1 Se1 121.41(2) 52 9
Se1 U1 Se1 121.41(2) 59 .
Se1 U1 Se1 74.935(18) 52 .
Se1 U1 Se1 77.354(18) 9 .
Se1 U1 Se2 75.183(9) 59 9
Se1 U1 Se2 142.258(9) 52 9
Se1 U1 Se2 75.183(9) 9 9
Se1 U1 Se2 142.258(9) . 9
Se1 U1 Se2 142.258(9) 59 77
Se1 U1 Se2 75.183(9) 52 77
Se1 U1 Se2 142.258(9) 9 77
Se1 U1 Se2 75.183(9) . 77
Se2 U1 Se2 113.713(8) 9 77
Se1 U1 Se1 140.640(7) 59 77
Se1 U1 Se1 140.640(7) 52 77
Se1 U1 Se1 74.266(14) 9 77
Se1 U1 Se1 74.266(14) . 77
Se2 U1 Se1 73.712(6) 9 77
Se2 U1 Se1 73.712(6) 77 77
Se1 U1 Se1 74.266(14) 59 30_455
Se1 U1 Se1 74.266(14) 52 30_455
Se1 U1 Se1 140.640(7) 9 30_455
Se1 U1 Se1 140.640(7) . 30_455
Se2 U1 Se1 73.712(6) 9 30_455
Se2 U1 Se1 73.712(6) 77 30_455
Se1 U1 Se1 118.273(19) 77 30_455
Se1 U1 Ti1 44.977(9) 59 28_455
Se1 U1 Ti1 44.977(9) 52 28_455
Se1 U1 Ti1 118.306(10) 9 28_455
Se1 U1 Ti1 118.306(10) . 28_455
Se2 U1 Ti1 97.487(1) 9 28_455
Se2 U1 Ti1 97.487(1) 77 28_455
Se1 U1 Ti1 162.924(12) 77 28_455
Se1 U1 Ti1 44.650(9) 30_455 28_455
Se1 U1 Ti1 118.306(10) 59 .
Se1 U1 Ti1 118.306(10) 52 .
Se1 U1 Ti1 44.977(9) 9 .
Se1 U1 Ti1 44.977(9) . .
Se2 U1 Ti1 97.487(1) 9 .
Se2 U1 Ti1 97.487(1) 77 .
Se1 U1 Ti1 44.650(9) 77 .
Se1 U1 Ti1 162.924(12) 30_455 .
Ti1 U1 Ti1 152.426(8) 28_455 .
Se1 U1 Cs1 119.295(10) 59 .
Se1 U1 Cs1 119.295(10) 52 .
Se1 U1 Cs1 119.295(10) 9 .
Se1 U1 Cs1 119.295(10) . .
Se2 U1 Cs1 56.857(4) 9 .
Se2 U1 Cs1 56.857(4) 77 .
Se1 U1 Cs1 59.137(9) 77 .
Se1 U1 Cs1 59.137(9) 30_455 .
Ti1 U1 Cs1 103.787(4) 28_455 .
Ti1 U1 Cs1 103.787(4) . .
Se1 U1 Cs2 49.88(5) 59 5
Se1 U1 Cs2 72.83(6) 52 5
Se1 U1 Cs2 49.88(5) 9 5
Se1 U1 Cs2 72.83(6) . 5
Se2 U1 Cs2 106.92(8) 9 5
Se2 U1 Cs2 139.36(8) 77 5
Se1 U1 Cs2 119.510(15) 77 5
Se1 U1 Cs2 119.510(15) 30_455 5
Ti1 U1 Cs2 76.772(7) 28_455 5
Ti1 U1 Cs2 76.772(7) . 5
Cs1 U1 Cs2 163.78(8) . 5
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 60.516(4) 57_566 78
Se2 Cs1 Se1 119.484(4) 9 78
Se2 Cs1 Se1 119.484(4) 77 78
Se2 Cs1 Se1 60.516(4) 29_455 78
Se2 Cs1 Se1 119.484(4) 57_566 30_455
Se2 Cs1 Se1 60.516(4) 9 30_455
Se2 Cs1 Se1 60.516(4) 77 30_455
Se2 Cs1 Se1 119.484(4) 29_455 30_455
Se1 Cs1 Se1 180.0 78 30_455
Se2 Cs1 Se1 119.484(4) 57_566 79_455
Se2 Cs1 Se1 60.516(4) 9 79_455
Se2 Cs1 Se1 119.484(4) 77 79_455
Se2 Cs1 Se1 60.516(4) 29_455 79_455
Se1 Cs1 Se1 121.032(9) 78 79_455
Se1 Cs1 Se1 58.968(9) 30_455 79_455
Se2 Cs1 Se1 60.516(5) 57_566 31
Se2 Cs1 Se1 119.484(4) 9 31
Se2 Cs1 Se1 60.516(4) 77 31
Se2 Cs1 Se1 119.484(4) 29_455 31
Se1 Cs1 Se1 58.968(9) 78 31
Se1 Cs1 Se1 121.032(9) 30_455 31
Se1 Cs1 Se1 180.0 79_455 31
Se2 Cs1 Se1 60.516(4) 57_566 80_455
Se2 Cs1 Se1 119.484(4) 9 80_455
Se2 Cs1 Se1 60.516(4) 77 80_455
Se2 Cs1 Se1 119.484(4) 29_455 80_455
Se1 Cs1 Se1 121.032(9) 78 80_455
Se1 Cs1 Se1 58.968(9) 30_455 80_455
Se1 Cs1 Se1 88.221(15) 79_455 80_455
Se1 Cs1 Se1 91.779(15) 31 80_455
Se2 Cs1 Se1 119.484(4) 57_566 32
Se2 Cs1 Se1 60.516(4) 9 32
Se2 Cs1 Se1 119.484(5) 77 32
Se2 Cs1 Se1 60.516(5) 29_455 32
Se1 Cs1 Se1 58.968(9) 78 32
Se1 Cs1 Se1 121.032(9) 30_455 32
Se1 Cs1 Se1 91.779(15) 79_455 32
Se1 Cs1 Se1 88.221(15) 31 32
Se1 Cs1 Se1 180.0 80_455 32
Se2 Cs1 Se1 60.516(4) 57_566 29_455
Se2 Cs1 Se1 119.484(5) 9 29_455
Se2 Cs1 Se1 119.484(5) 77 29_455
Se2 Cs1 Se1 60.516(5) 29_455 29_455
Se1 Cs1 Se1 91.779(15) 78 29_455
Se1 Cs1 Se1 88.221(15) 30_455 29_455
Se1 Cs1 Se1 58.968(9) 79_455 29_455
Se1 Cs1 Se1 121.032(9) 31 29_455
Se1 Cs1 Se1 58.968(9) 80_455 29_455
Se1 Cs1 Se1 121.032(9) 32 29_455
Se2 Cs1 Se1 119.484(4) 57_566 77
Se2 Cs1 Se1 60.516(4) 9 77
Se2 Cs1 Se1 60.516(5) 77 77
Se2 Cs1 Se1 119.484(4) 29_455 77
Se1 Cs1 Se1 88.221(15) 78 77
Se1 Cs1 Se1 91.779(15) 30_455 77
Se1 Cs1 Se1 121.032(9) 79_455 77
Se1 Cs1 Se1 58.968(9) 31 77
Se1 Cs1 Se1 121.032(9) 80_455 77
Se1 Cs1 Se1 58.968(9) 32 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 Se1 148.62(2) 57 5
Cs2 Cs2 Se1 148.62(2) 53 5
Cs2 Cs2 Se1 98.50(7) 9 5
Cs2 Cs2 Se1 98.50(7) 5 5
Cs2 Cs2 Se1 148.62(2) 57 56
Cs2 Cs2 Se1 98.50(7) 53 56
Cs2 Cs2 Se1 98.50(7) 9 56
Cs2 Cs2 Se1 148.62(2) 5 56
Se1 Cs2 Se1 59.90(9) 5 56
Cs2 Cs2 Se1 98.50(7) 57 55
Cs2 Cs2 Se1 148.62(2) 53 55
Cs2 Cs2 Se1 148.62(2) 9 55
Cs2 Cs2 Se1 98.50(7) 5 55
Se1 Cs2 Se1 59.90(9) 5 55
Se1 Cs2 Se1 89.83(16) 56 55
Cs2 Cs2 Se1 98.50(7) 57 6
Cs2 Cs2 Se1 98.50(7) 53 6
Cs2 Cs2 Se1 148.62(2) 9 6
Cs2 Cs2 Se1 148.62(2) 5 6
Se1 Cs2 Se1 89.83(16) 5 6
Se1 Cs2 Se1 59.90(9) 56 6
Se1 Cs2 Se1 59.90(9) 55 6
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
Se1 Cs2 Cs2 135.09(8) 5 49
Se1 Cs2 Cs2 135.09(8) 56 49
Se1 Cs2 Cs2 135.09(8) 55 49
Se1 Cs2 Cs2 135.09(8) 6 49
Cs2 Cs2 U1 109.90(5) 57 9
Cs2 Cs2 U1 163.78(8) 53 9
Cs2 Cs2 U1 109.90(5) 9 9
Cs2 Cs2 U1 73.78(8) 5 9
Se1 Cs2 U1 38.87(3) 5 9
Se1 Cs2 U1 95.54(13) 56 9
Se1 Cs2 U1 38.87(3) 55 9
Se1 Cs2 U1 95.54(13) 6 9
Cs2 Cs2 U1 118.78(8) 49 9
Cs2 Cs2 U1 163.78(8) 57 5
Cs2 Cs2 U1 109.90(5) 53 5
Cs2 Cs2 U1 73.78(8) 9 5
Cs2 Cs2 U1 109.90(5) 5 5
Se1 Cs2 U1 38.87(3) 5 5
Se1 Cs2 U1 38.87(3) 56 5
Se1 Cs2 U1 95.54(13) 55 5
Se1 Cs2 U1 95.54(13) 6 5
Cs2 Cs2 U1 118.78(8) 49 5
U1 Cs2 U1 76.60(7) 9 5
Cs2 Cs2 U1 109.90(5) 57 58
Cs2 Cs2 U1 73.78(8) 53 58
Cs2 Cs2 U1 109.90(5) 9 58
Cs2 Cs2 U1 163.78(8) 5 58
Se1 Cs2 U1 95.54(13) 5 58
Se1 Cs2 U1 38.87(3) 56 58
Se1 Cs2 U1 95.54(13) 55 58
Se1 Cs2 U1 38.87(3) 6 58
Cs2 Cs2 U1 118.78(8) 49 58
U1 Cs2 U1 122.44(16) 9 58
U1 Cs2 U1 76.60(7) 5 58
Ti1 Se1 U1 81.242(9) . .
Ti1 Se1 U1 81.241(9) . 5
U1 Se1 U1 161.688(18) . 5
Ti1 Se1 U1 79.325(13) . 81
U1 Se1 U1 90.985(10) . 81
U1 Se1 U1 90.984(10) 5 81
Ti1 Se1 Cs2 114.73(8) . 9
U1 Se1 Cs2 91.245(16) . 9
U1 Se1 Cs2 91.246(16) 5 9
U1 Se1 Cs2 165.95(8) 81 9
Ti1 Se1 Cs1 154.298(18) . 33_445
U1 Se1 Cs1 99.047(9) . 33_445
U1 Se1 Cs1 99.046(9) 5 33_445
U1 Se1 Cs1 74.973(11) 81 33_445
Cs2 Se1 Cs1 90.98(8) 9 33_445
U1 Se2 U1 92.420(2) 34_545 6_556
U1 Se2 U1 156.286(8) 34_545 81
U1 Se2 U1 92.420(2) 6_556 81
U1 Se2 U1 92.420(2) 34_545 5
U1 Se2 U1 156.286(8) 6_556 5
U1 Se2 U1 92.420(2) 81 5
U1 Se2 Cs1 78.143(4) 34_545 33_445
U1 Se2 Cs1 101.857(4) 6_556 33_445
U1 Se2 Cs1 78.143(4) 81 33_445
U1 Se2 Cs1 101.857(4) 5 33_445
U1 Se2 Cs1 101.857(4) 34_545 5
U1 Se2 Cs1 78.143(4) 6_556 5
U1 Se2 Cs1 101.857(4) 81 5
U1 Se2 Cs1 78.143(4) 5 5
Cs1 Se2 Cs1 180.0 33_445 5
Se1 Ti1 Se1 180.0 81 9
Se1 Ti1 Se1 91.009(15) 81 77
Se1 Ti1 Se1 88.991(15) 9 77
Se1 Ti1 Se1 88.991(15) 81 5
Se1 Ti1 Se1 91.009(15) 9 5
Se1 Ti1 Se1 180.000(11) 77 5
Se1 Ti1 Se1 88.991(15) 81 .
Se1 Ti1 Se1 91.009(15) 9 .
Se1 Ti1 Se1 88.991(15) 77 .
Se1 Ti1 Se1 91.009(15) 5 .
Se1 Ti1 Se1 91.009(15) 81 73
Se1 Ti1 Se1 88.991(15) 9 73
Se1 Ti1 Se1 91.009(15) 77 73
Se1 Ti1 Se1 88.991(15) 5 73
Se1 Ti1 Se1 180.000(11) . 73
Se1 Ti1 U1 126.218(2) 81 .
Se1 Ti1 U1 53.782(2) 9 .
Se1 Ti1 U1 56.025(12) 77 .
Se1 Ti1 U1 123.975(12) 5 .
Se1 Ti1 U1 53.782(2) . .
Se1 Ti1 U1 126.218(2) 73 .
Se1 Ti1 U1 123.975(12) 81 77
Se1 Ti1 U1 56.025(12) 9 77
Se1 Ti1 U1 53.782(2) 77 77
Se1 Ti1 U1 126.218(2) 5 77
Se1 Ti1 U1 126.218(2) . 77
Se1 Ti1 U1 53.782(2) 73 77
U1 Ti1 U1 72.607(4) . 77
Se1 Ti1 U1 56.025(12) 81 5
Se1 Ti1 U1 123.975(12) 9 5
Se1 Ti1 U1 126.218(2) 77 5
Se1 Ti1 U1 53.782(2) 5 5
Se1 Ti1 U1 53.782(2) . 5
Se1 Ti1 U1 126.218(2) 73 5
U1 Ti1 U1 107.393(4) . 5
U1 Ti1 U1 180.0 77 5
Se1 Ti1 U1 53.782(2) 81 81
Se1 Ti1 U1 126.218(2) 9 81
Se1 Ti1 U1 53.782(2) 77 81
Se1 Ti1 U1 126.218(2) 5 81
Se1 Ti1 U1 56.025(12) . 81
Se1 Ti1 U1 123.975(12) 73 81
U1 Ti1 U1 72.607(4) . 81
U1 Ti1 U1 107.393(4) 77 81
U1 Ti1 U1 72.607(4) 5 81
Se1 Ti1 U1 53.782(2) 81 73
Se1 Ti1 U1 126.218(2) 9 73
Se1 Ti1 U1 123.975(12) 77 73
Se1 Ti1 U1 56.025(12) 5 73
Se1 Ti1 U1 126.218(2) . 73
Se1 Ti1 U1 53.782(2) 73 73
U1 Ti1 U1 180.0 . 73
U1 Ti1 U1 107.393(4) 77 73
U1 Ti1 U1 72.607(4) 5 73
U1 Ti1 U1 107.393(4) 81 73
Se1 Ti1 U1 126.218(2) 81 9
Se1 Ti1 U1 53.782(2) 9 9
Se1 Ti1 U1 126.218(2) 77 9
Se1 Ti1 U1 53.782(2) 5 9
Se1 Ti1 U1 123.975(12) . 9
Se1 Ti1 U1 56.025(12) 73 9
U1 Ti1 U1 107.393(4) . 9
U1 Ti1 U1 72.607(4) 77 9
U1 Ti1 U1 107.393(4) 5 9
U1 Ti1 U1 180.0 81 9
U1 Ti1 U1 72.607(4) 73 9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Se1 2.94239(16) 59
U1 Se1 2.94239(16) 52
U1 Se1 2.94239(16) 9
U1 Se1 2.94239(16) .
U1 Se2 2.95637(16) 9
U1 Se2 2.95637(16) 77
U1 Se1 3.0419(5) 77
U1 Se1 3.0419(5) 30_455
U1 Ti1 3.60458(12) 28_455
U1 Ti1 3.60458(12) .
U1 Cs1 4.0917(3) .
U1 Cs2 4.687(4) 5
Cs1 Se2 3.50073(9) 57_566
Cs1 Se2 3.50073(10) 9
Cs1 Se2 3.50073(10) 77
Cs1 Se2 3.50072(9) 29_455
Cs1 Se1 3.6367(5) 78
Cs1 Se1 3.6367(5) 30_455
Cs1 Se1 3.6367(5) 79_455
Cs1 Se1 3.6367(5) 31
Cs1 Se1 3.6367(5) 80_455
Cs1 Se1 3.6367(5) 32
Cs1 Se1 3.6367(5) 29_455
Cs1 Se1 3.6367(5) 77
Cs2 Cs2 2.618(10) 57
Cs2 Cs2 2.618(10) 53
Cs2 Cs2 2.618(10) 9
Cs2 Cs2 2.618(10) 5
Cs2 Se1 3.585(5) 5
Cs2 Se1 3.585(5) 56
Cs2 Se1 3.585(5) 55
Cs2 Se1 3.585(5) 6
Cs2 Cs2 3.703(14) 49
Cs2 U1 4.687(4) 9
Cs2 U1 4.687(4) 5
Cs2 U1 4.687(4) 58
Se1 Ti1 2.5778(5) .
Se1 U1 2.94241(16) 5
Se1 U1 3.0418(5) 81
Se1 Cs2 3.585(5) 9
Se1 Cs1 3.6367(5) 33_445
Se2 U1 2.95635(16) 34_545
Se2 U1 2.95635(15) 6_556
Se2 U1 2.95635(16) 81
Se2 U1 2.95635(16) 5
Se2 Cs1 3.50073(10) 33_445
Se2 Cs1 3.50073(10) 5
Ti1 Se1 2.5778(5) 81
Ti1 Se1 2.5778(5) 9
Ti1 Se1 2.5778(5) 77
Ti1 Se1 2.5778(5) 5
Ti1 Se1 2.5778(5) 73
Ti1 U1 3.60459(12) 77
Ti1 U1 3.60459(12) 5
Ti1 U1 3.60459(12) 81
Ti1 U1 3.60459(12) 73
Ti1 U1 3.60459(12) 9
