#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340486.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_4340486
loop_
_publ_author_name
'Ward, Matthew D.'
'Mesbah, Adel'
'Lee, Minseong'
'Malliakas, Christos D.'
'Choi, Eun Sang'
'Ibers, James A.'
_publ_section_title
;
 Synthesis and Characterization of Two Quaternary Uranium Tellurides,
 RbTiU3Te9 and CsTiU3Te9.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7909
_journal_paper_doi               10.1021/ic500599d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Te9 Ti U3, Cs'
_chemical_formula_sum            'Cs Te9 Ti U3'
_chemical_formula_weight         2043.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.7780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2730(2)
_cell_length_b                   6.1154(2)
_cell_length_c                   17.4906(5)
_cell_measurement_reflns_used    6516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      2.48
_cell_volume                     878.71(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21048
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    44.652
_exptl_absorpt_correction_T_max  0.2248
_exptl_absorpt_correction_T_min  0.0542
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.055
_refine_diff_density_max         4.959
_refine_diff_density_min         -7.579
_refine_diff_density_rms         0.523
_refine_ls_extinction_coef       0.00080(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.744
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.744
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0327
_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 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0222P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                3278
_reflns_number_total             3623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500599d_si_001.cif
_cod_data_source_block           CsTiU3Te9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340485--4340486.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/m  '
_cod_database_code               4340486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
U1 U 0.0478(4) 0.2500 0.1868(2) 0.00617(9) Uani 0.1033(10) 2 d SP
U1A U 0.54634(4) 0.2500 0.18716(2) 0.00617(9) Uani 0.8967(10) 2 d SP
U2 U 0.10009(4) 0.2500 0.40286(2) 0.00461(8) Uani 1 2 d S
U3 U 0.60283(4) 0.2500 0.40799(2) 0.00454(8) Uani 1 2 d S
Te1 Te 0.33082(5) 0.00045(7) 0.30139(2) 0.00545(9) Uani 1 1 d .
Te2 Te 0.82017(5) 0.00052(7) 0.30073(2) 0.00549(9) Uani 1 1 d .
Te3 Te 0.26410(7) 0.2500 0.06309(4) 0.00709(12) Uani 1 2 d S
Te4 Te 0.38006(7) 0.2500 0.53536(3) 0.00508(11) Uani 1 2 d S
Te5 Te 0.76724(7) 0.2500 0.06323(4) 0.00714(12) Uani 1 2 d S
Te6 Te 0.88818(7) 0.2500 0.53787(4) 0.00514(11) Uani 1 2 d S
Te7 Te 0.96703(7) 0.2500 0.86989(4) 0.00978(12) Uani 0.1033(10) 2 d SP
Te7A Te 0.46643(7) 0.2500 0.86404(4) 0.00757(12) Uani 0.8967(10) 2 d SP
Cs1 Cs 0.46643(7) 0.2500 0.86404(4) 0.00757(12) Uani 0.1033(10) 2 d SP
Cs1A Cs 0.96703(7) 0.2500 0.86989(4) 0.00978(12) Uani 0.8967(10) 2 d SP
Ti1 Ti 0.0000 0.0000 0.0000 0.0048(3) Uani 0.1033(10) 2 d SP
Ti1A Ti 0.5000 0.0000 0.0000 0.0048(3) Uani 0.8967(10) 2 d SP
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'
Te Te -0.5308 1.6751 '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'
Cs Cs -0.3680 2.1192 '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
Te3 U1 Te5 87.51(9) . 1_455
Te3 U1 Cs1A 77.25(6) . 3_656
Te5 U1 Cs1A 77.18(6) 1_455 3_656
Te3 U1 Te7 77.25(6) . 3_656
Te5 U1 Te7 77.18(6) 1_455 3_656
Cs1A U1 Te7 0.00(3) 3_656 3_656
Te3 U1 Cs1A 77.25(6) . 3_666
Te5 U1 Cs1A 77.18(6) 1_455 3_666
Cs1A U1 Cs1A 144.32(12) 3_656 3_666
Te7 U1 Cs1A 144.32(12) 3_656 3_666
Te3 U1 Te7 77.25(6) . 3_666
Te5 U1 Te7 77.18(6) 1_455 3_666
Cs1A U1 Te7 144.32(12) 3_656 3_666
Te7 U1 Te7 144.32(12) 3_656 3_666
Cs1A U1 Te7 0.00(3) 3_666 3_666
Te3 U1 Te1 89.83(8) . .
Te5 U1 Te1 152.11(3) 1_455 .
Cs1A U1 Te1 75.15(3) 3_656 .
Te7 U1 Te1 75.15(3) 3_656 .
Cs1A U1 Te1 129.12(9) 3_666 .
Te7 U1 Te1 129.12(9) 3_666 .
Te3 U1 Te1 89.83(8) . 4_565
Te5 U1 Te1 152.11(3) 1_455 4_565
Cs1A U1 Te1 129.12(9) 3_656 4_565
Te7 U1 Te1 129.12(9) 3_656 4_565
Cs1A U1 Te1 75.15(3) 3_666 4_565
Te7 U1 Te1 75.15(3) 3_666 4_565
Te1 U1 Te1 55.55(6) . 4_565
Te3 U1 Te2 152.06(3) . 4_465
Te5 U1 Te2 89.25(8) 1_455 4_465
Cs1A U1 Te2 128.85(8) 3_656 4_465
Te7 U1 Te2 128.85(8) 3_656 4_465
Cs1A U1 Te2 74.97(3) 3_666 4_465
Te7 U1 Te2 74.97(3) 3_666 4_465
Te1 U1 Te2 105.38(10) . 4_465
Te1 U1 Te2 80.29(6) 4_565 4_465
Te3 U1 Te2 152.06(3) . 1_455
Te5 U1 Te2 89.25(8) 1_455 1_455
Cs1A U1 Te2 74.97(3) 3_656 1_455
Te7 U1 Te2 74.97(3) 3_656 1_455
Cs1A U1 Te2 128.85(8) 3_666 1_455
Te7 U1 Te2 128.85(8) 3_666 1_455
Te1 U1 Te2 80.28(6) . 1_455
Te1 U1 Te2 105.39(10) 4_565 1_455
Te2 U1 Te2 55.51(6) 4_465 1_455
Te3 U1 Ti1 49.21(5) . .
Te5 U1 Ti1 49.19(5) 1_455 .
Cs1A U1 Ti1 46.92(4) 3_656 .
Te7 U1 Ti1 46.92(4) 3_656 .
Cs1A U1 Ti1 97.40(8) 3_666 .
Te7 U1 Ti1 97.40(8) 3_666 .
Te1 U1 Ti1 110.67(5) . .
Te1 U1 Ti1 138.62(10) 4_565 .
Te2 U1 Ti1 138.02(10) 4_465 .
Te2 U1 Ti1 110.26(6) 1_455 .
Te3 U1 Ti1 49.21(5) . 2
Te5 U1 Ti1 49.19(5) 1_455 2
Cs1A U1 Ti1 97.40(8) 3_656 2
Te7 U1 Ti1 97.40(8) 3_656 2
Cs1A U1 Ti1 46.92(4) 3_666 2
Te7 U1 Ti1 46.92(4) 3_666 2
Te1 U1 Ti1 138.62(10) . 2
Te1 U1 Ti1 110.67(5) 4_565 2
Te2 U1 Ti1 110.26(6) 4_465 2
Te2 U1 Ti1 138.02(10) 1_455 2
Ti1 U1 Ti1 50.47(5) . 2
Te3 U1A Te5 88.04(2) . .
Te3 U1A Cs1 78.406(13) . 3_656
Te5 U1A Cs1 78.425(13) . 3_656
Te3 U1A Te7A 78.406(13) . 3_656
Te5 U1A Te7A 78.425(13) . 3_656
Cs1 U1A Te7A 0.00(3) 3_656 3_656
Te3 U1A Cs1 78.406(13) . 3_666
Te5 U1A Cs1 78.425(13) . 3_666
Cs1 U1A Cs1 147.57(3) 3_656 3_666
Te7A U1A Cs1 147.57(3) 3_656 3_666
Te3 U1A Te7A 78.406(13) . 3_666
Te5 U1A Te7A 78.425(13) . 3_666
Cs1 U1A Te7A 147.57(3) 3_656 3_666
Te7A U1A Te7A 147.57(3) 3_656 3_666
Cs1 U1A Te7A 0.00(3) 3_666 3_666
Te3 U1A Te1 90.466(15) . 4_565
Te5 U1A Te1 151.635(8) . 4_565
Cs1 U1A Te1 128.901(16) 3_656 4_565
Te7A U1A Te1 128.901(16) 3_656 4_565
Cs1 U1A Te1 73.536(13) 3_666 4_565
Te7A U1A Te1 73.536(13) 3_666 4_565
Te3 U1A Te1 90.466(15) . .
Te5 U1A Te1 151.635(8) . .
Cs1 U1A Te1 73.536(13) 3_656 .
Te7A U1A Te1 73.536(13) 3_656 .
Cs1 U1A Te1 128.901(16) 3_666 .
Te7A U1A Te1 128.901(16) 3_666 .
Te1 U1A Te1 56.663(16) 4_565 .
Te3 U1A Te2 151.625(8) . 4_565
Te5 U1A Te2 90.087(15) . 4_565
Cs1 U1A Te2 128.813(16) 3_656 4_565
Te7A U1A Te2 128.813(16) 3_656 4_565
Cs1 U1A Te2 73.486(14) 3_666 4_565
Te7A U1A Te2 73.486(14) 3_666 4_565
Te1 U1A Te2 78.050(12) 4_565 4_565
Te1 U1A Te2 104.075(15) . 4_565
Te3 U1A Te2 151.624(8) . .
Te5 U1A Te2 90.088(15) . .
Cs1 U1A Te2 73.486(14) 3_656 .
Te7A U1A Te2 73.486(14) 3_656 .
Cs1 U1A Te2 128.813(16) 3_666 .
Te7A U1A Te2 128.813(16) 3_666 .
Te1 U1A Te2 104.075(15) 4_565 .
Te1 U1A Te2 78.050(12) . .
Te2 U1A Te2 56.638(16) 4_565 .
Te3 U1A Ti1A 49.407(11) . .
Te5 U1A Ti1A 49.397(11) . .
Cs1 U1A Ti1A 48.596(12) 3_656 .
Te7A U1A Ti1A 48.596(12) 3_656 .
Cs1 U1A Ti1A 98.973(15) 3_666 .
Te7A U1A Ti1A 98.973(15) 3_666 .
Te1 U1A Ti1A 139.534(14) 4_565 .
Te1 U1A Ti1A 110.906(10) . .
Te2 U1A Ti1A 139.146(13) 4_565 .
Te2 U1A Ti1A 110.646(10) . .
Te3 U1A Ti1A 49.407(11) . 2_655
Te5 U1A Ti1A 49.397(12) . 2_655
Cs1 U1A Ti1A 98.973(15) 3_656 2_655
Te7A U1A Ti1A 98.973(15) 3_656 2_655
Cs1 U1A Ti1A 48.596(12) 3_666 2_655
Te7A U1A Ti1A 48.596(12) 3_666 2_655
Te1 U1A Ti1A 110.906(10) 4_565 2_655
Te1 U1A Ti1A 139.534(14) . 2_655
Te2 U1A Ti1A 110.646(10) 4_565 2_655
Te2 U1A Ti1A 139.146(13) . 2_655
Ti1A U1A Ti1A 50.377(6) . 2_655
Te4 U2 Te6 82.502(17) . 1_455
Te4 U2 Te2 149.943(9) . 1_455
Te6 U2 Te2 89.312(14) 1_455 1_455
Te4 U2 Te2 149.943(9) . 4_465
Te6 U2 Te2 89.312(14) 1_455 4_465
Te2 U2 Te2 57.992(16) 1_455 4_465
Te4 U2 Te1 88.397(14) . .
Te6 U2 Te1 149.680(9) 1_455 .
Te2 U2 Te1 84.234(12) 1_455 .
Te2 U2 Te1 111.670(15) 4_465 .
Te4 U2 Te1 88.397(14) . 4_565
Te6 U2 Te1 149.680(9) 1_455 4_565
Te2 U2 Te1 111.670(15) 1_455 4_565
Te2 U2 Te1 84.235(12) 4_465 4_565
Te1 U2 Te1 57.958(16) . 4_565
Te4 U2 Te6 76.504(12) . 3_666
Te6 U2 Te6 75.744(12) 1_455 3_666
Te2 U2 Te6 129.344(15) 1_455 3_666
Te2 U2 Te6 73.451(13) 4_465 3_666
Te1 U2 Te6 130.012(15) . 3_666
Te1 U2 Te6 74.016(13) 4_565 3_666
Te4 U2 Te6 76.504(12) . 3_656
Te6 U2 Te6 75.744(12) 1_455 3_656
Te2 U2 Te6 73.451(13) 1_455 3_656
Te2 U2 Te6 129.344(15) 4_465 3_656
Te1 U2 Te6 74.016(13) . 3_656
Te1 U2 Te6 130.012(15) 4_565 3_656
Te6 U2 Te6 142.78(2) 3_666 3_656
Te4 U2 U1 138.21(5) . .
Te6 U2 U1 139.29(5) 1_455 .
Te2 U2 U1 55.85(4) 1_455 .
Te2 U2 U1 55.85(4) 4_465 .
Te1 U2 U1 55.82(4) . .
Te1 U2 U1 55.82(4) 4_565 .
Te6 U2 U1 108.606(12) 3_666 .
Te6 U2 U1 108.606(12) 3_656 .
Te4 U3 Te6 86.440(17) . .
Te4 U3 Te2 150.741(8) . .
Te6 U3 Te2 89.861(14) . .
Te4 U3 Te2 150.741(8) . 4_565
Te6 U3 Te2 89.861(14) . 4_565
Te2 U3 Te2 58.084(16) . 4_565
Te4 U3 Te1 88.927(14) . 4_565
Te6 U3 Te1 150.594(8) . 4_565
Te2 U3 Te1 107.554(15) . 4_565
Te2 U3 Te1 80.223(12) 4_565 4_565
Te4 U3 Te1 88.927(14) . .
Te6 U3 Te1 150.594(8) . .
Te2 U3 Te1 80.224(12) . .
Te2 U3 Te1 107.554(15) 4_565 .
Te1 U3 Te1 58.095(16) 4_565 .
Te4 U3 Te4 77.492(12) . 3_666
Te6 U3 Te4 76.718(12) . 3_666
Te2 U3 Te4 129.700(15) . 3_666
Te2 U3 Te4 73.414(13) 4_565 3_666
Te1 U3 Te4 73.929(13) 4_565 3_666
Te1 U3 Te4 130.357(15) . 3_666
Te4 U3 Te4 77.492(12) . 3_656
Te6 U3 Te4 76.718(12) . 3_656
Te2 U3 Te4 73.414(13) . 3_656
Te2 U3 Te4 129.699(15) 4_565 3_656
Te1 U3 Te4 130.357(15) 4_565 3_656
Te1 U3 Te4 73.929(13) . 3_656
Te4 U3 Te4 144.32(2) 3_666 3_656
Te4 U3 U1A 136.240(16) . .
Te6 U3 U1A 137.321(15) . .
Te2 U3 U1A 53.781(10) . .
Te2 U3 U1A 53.781(10) 4_565 .
Te1 U3 U1A 53.773(10) 4_565 .
Te1 U3 U1A 53.773(10) . .
Te4 U3 U1A 107.837(12) 3_666 .
Te4 U3 U1A 107.837(12) 3_656 .
Te1 Te1 Te1 180.0 4_565 4
Te1 Te1 U3 60.952(8) 4_565 .
Te1 Te1 U3 119.047(8) 4 .
Te1 Te1 U2 61.021(8) 4_565 .
Te1 Te1 U2 118.980(8) 4 .
U3 Te1 U2 82.506(12) . .
Te1 Te1 U1A 61.668(8) 4_565 .
Te1 Te1 U1A 118.331(8) 4 .
U3 Te1 U1A 74.185(12) . .
U2 Te1 U1A 122.511(13) . .
Te1 Te1 U1 62.22(3) 4_565 .
Te1 Te1 U1 117.78(3) 4 .
U3 Te1 U1 123.17(3) . .
U2 Te1 U1 71.46(6) . .
U1A Te1 U1 78.89(5) . .
Te1 Te1 Cs1 113.564(7) 4_565 3_656
Te1 Te1 Cs1 66.435(7) 4 3_656
U3 Te1 Cs1 107.186(14) . 3_656
U2 Te1 Cs1 165.395(17) . 3_656
U1A Te1 Cs1 52.856(8) . 3_656
U1 Te1 Cs1 93.96(6) . 3_656
Te1 Te1 Cs1A 112.778(7) 4_565 3_656
Te1 Te1 Cs1A 67.223(7) 4 3_656
U3 Te1 Cs1A 167.306(16) . 3_656
U2 Te1 Cs1A 104.452(14) . 3_656
U1A Te1 Cs1A 93.135(14) . 3_656
U1 Te1 Cs1A 51.71(3) . 3_656
Cs1 Te1 Cs1A 64.047(13) 3_656 3_656
Te2 Te2 Te2 180.0 4_565 4
Te2 Te2 U3 60.958(8) 4_565 .
Te2 Te2 U3 119.043(8) 4 .
Te2 Te2 U2 61.004(8) 4_565 1_655
Te2 Te2 U2 118.996(8) 4 1_655
U3 Te2 U2 81.972(12) . 1_655
Te2 Te2 U1A 61.681(8) 4_565 .
Te2 Te2 U1A 118.319(8) 4 .
U3 Te2 U1A 74.186(12) . .
U2 Te2 U1A 122.554(14) 1_655 .
Te2 Te2 U1 62.24(3) 4_565 1_655
Te2 Te2 U1 117.76(3) 4 1_655
U3 Te2 U1 123.20(3) . 1_655
U2 Te2 U1 71.48(6) 1_655 1_655
U1A Te2 U1 79.44(5) . 1_655
Te2 Te2 Cs1 113.585(7) 4_565 3_656
Te2 Te2 Cs1 66.414(7) 4 3_656
U3 Te2 Cs1 107.244(14) . 3_656
U2 Te2 Cs1 165.920(16) 1_655 3_656
U1A Te2 Cs1 52.877(8) . 3_656
U1 Te2 Cs1 94.46(6) 1_655 3_656
Te2 Te2 Cs1A 112.829(7) 4_565 3_756
Te2 Te2 Cs1A 67.171(7) 4 3_756
U3 Te2 Cs1A 167.696(16) . 3_756
U2 Te2 Cs1A 104.669(14) 1_655 3_756
U1A Te2 Cs1A 93.533(14) . 3_756
U1 Te2 Cs1A 51.78(3) 1_655 3_756
Cs1 Te2 Cs1A 64.383(13) 3_656 3_756
Ti1 Te3 Ti1 66.575(14) . 2
Ti1 Te3 Ti1A 133.85(3) . 2_655
Ti1 Te3 Ti1A 95.429(12) 2 2_655
Ti1 Te3 Ti1A 95.429(12) . .
Ti1 Te3 Ti1A 133.85(3) 2 .
Ti1A Te3 Ti1A 66.036(13) 2_655 .
Ti1 Te3 U1 77.07(5) . .
Ti1 Te3 U1 77.07(5) 2 .
Ti1A Te3 U1 142.61(3) 2_655 .
Ti1A Te3 U1 142.61(3) . .
Ti1 Te3 U1A 142.675(13) . .
Ti1 Te3 U1A 142.675(13) 2 .
Ti1A Te3 U1A 76.461(14) 2_655 .
Ti1A Te3 U1A 76.461(14) . .
U1 Te3 U1A 87.57(7) . .
Ti1 Te3 Cs1A 44.948(11) . 3_656
Ti1 Te3 Cs1A 99.295(16) 2 3_656
Ti1A Te3 Cs1A 160.609(15) 2_655 3_656
Ti1A Te3 Cs1A 94.603(7) . 3_656
U1 Te3 Cs1A 54.232(17) . 3_656
U1A Te3 Cs1A 98.729(16) . 3_656
Ti1 Te3 Cs1A 99.295(16) . 3_666
Ti1 Te3 Cs1A 44.948(11) 2 3_666
Ti1A Te3 Cs1A 94.603(7) 2_655 3_666
Ti1A Te3 Cs1A 160.609(15) . 3_666
U1 Te3 Cs1A 54.232(17) . 3_666
U1A Te3 Cs1A 98.729(16) . 3_666
Cs1A Te3 Cs1A 104.728(19) 3_656 3_666
Ti1 Te3 Cs1 161.653(15) . 3_666
Ti1 Te3 Cs1 95.183(7) 2 3_666
Ti1A Te3 Cs1 46.009(11) 2_655 3_666
Ti1A Te3 Cs1 99.097(16) . 3_666
U1 Te3 Cs1 97.60(4) . 3_666
U1A Te3 Cs1 52.957(10) . 3_666
Cs1A Te3 Cs1 143.56(2) 3_656 3_666
Cs1A Te3 Cs1 64.232(10) 3_666 3_666
Ti1 Te3 Cs1 95.183(7) . 3_656
Ti1 Te3 Cs1 161.653(15) 2 3_656
Ti1A Te3 Cs1 99.097(16) 2_655 3_656
Ti1A Te3 Cs1 46.009(11) . 3_656
U1 Te3 Cs1 97.60(4) . 3_656
U1A Te3 Cs1 52.957(10) . 3_656
Cs1A Te3 Cs1 64.232(10) 3_656 3_656
Cs1A Te3 Cs1 143.56(2) 3_666 3_656
Cs1 Te3 Cs1 102.961(19) 3_666 3_656
Ti1 Te3 Cs1A 43.861(11) . 1_454
Ti1 Te3 Cs1A 43.861(11) 2 1_454
Ti1A Te3 Cs1A 93.163(18) 2_655 1_454
Ti1A Te3 Cs1A 93.163(18) . 1_454
U1 Te3 Cs1A 104.87(7) . 1_454
U1A Te3 Cs1A 167.56(2) . 1_454
Cs1A Te3 Cs1A 88.809(15) 3_656 1_454
Cs1A Te3 Cs1A 88.809(15) 3_666 1_454
Cs1 Te3 Cs1A 123.658(12) 3_666 1_454
Cs1 Te3 Cs1A 123.658(12) 3_656 1_454
Ti1 Te3 Cs1 92.524(18) . 1_554
Ti1 Te3 Cs1 92.524(18) 2 1_554
Ti1A Te3 Cs1 44.143(10) 2_655 1_554
Ti1A Te3 Cs1 44.143(10) . 1_554
U1 Te3 Cs1 167.50(7) . 1_554
U1A Te3 Cs1 104.937(18) . 1_554
Cs1A Te3 Cs1 122.166(13) 3_656 1_554
Cs1A Te3 Cs1 122.166(13) 3_666 1_554
Cs1 Te3 Cs1 90.151(14) 3_666 1_554
Cs1 Te3 Cs1 90.151(14) 3_656 1_554
Cs1A Te3 Cs1 62.623(16) 1_454 1_554
U3 Te4 U2 85.182(17) . .
U3 Te4 U3 102.508(12) . 3_666
U2 Te4 U3 103.542(12) . 3_666
U3 Te4 U3 102.508(12) . 3_656
U2 Te4 U3 103.542(12) . 3_656
U3 Te4 U3 144.32(2) 3_666 3_656
Ti1 Te5 Ti1 66.519(13) 2_655 1_655
Ti1 Te5 Ti1A 133.76(3) 2_655 .
Ti1 Te5 Ti1A 95.386(12) 1_655 .
Ti1 Te5 Ti1A 95.386(12) 2_655 2_655
Ti1 Te5 Ti1A 133.76(3) 1_655 2_655
Ti1A Te5 Ti1A 66.041(13) . 2_655
Ti1 Te5 U1 76.83(5) 2_655 1_655
Ti1 Te5 U1 76.83(5) 1_655 1_655
Ti1A Te5 U1 142.78(3) . 1_655
Ti1A Te5 U1 142.78(3) 2_655 1_655
Ti1 Te5 U1A 142.753(13) 2_655 .
Ti1 Te5 U1A 142.753(13) 1_655 .
Ti1A Te5 U1A 76.443(14) . .
Ti1A Te5 U1A 76.443(14) 2_655 .
U1 Te5 U1A 87.98(7) 1_655 .
Ti1 Te5 Cs1A 44.883(11) 2_655 3_766
Ti1 Te5 Cs1A 99.151(17) 1_655 3_766
Ti1A Te5 Cs1A 160.709(15) . 3_766
Ti1A Te5 Cs1A 94.691(7) 2_655 3_766
U1 Te5 Cs1A 54.118(17) 1_655 3_766
U1A Te5 Cs1A 98.903(16) . 3_766
Ti1 Te5 Cs1A 99.151(17) 2_655 3_756
Ti1 Te5 Cs1A 44.883(11) 1_655 3_756
Ti1A Te5 Cs1A 94.691(7) . 3_756
Ti1A Te5 Cs1A 160.709(15) 2_655 3_756
U1 Te5 Cs1A 54.118(17) 1_655 3_756
U1A Te5 Cs1A 98.903(16) . 3_756
Cs1A Te5 Cs1A 104.55(2) 3_766 3_756
Ti1 Te5 Cs1 161.665(14) 2_655 3_656
Ti1 Te5 Cs1 95.244(7) 1_655 3_656
Ti1A Te5 Cs1 45.987(11) . 3_656
Ti1A Te5 Cs1 99.065(16) 2_655 3_656
U1 Te5 Cs1 97.86(4) 1_655 3_656
U1A Te5 Cs1 52.932(10) . 3_656
Cs1A Te5 Cs1 143.66(2) 3_766 3_656
Cs1A Te5 Cs1 64.424(10) 3_756 3_656
Ti1 Te5 Cs1 95.244(7) 2_655 3_666
Ti1 Te5 Cs1 161.665(15) 1_655 3_666
Ti1A Te5 Cs1 99.065(16) . 3_666
Ti1A Te5 Cs1 45.987(11) 2_655 3_666
U1 Te5 Cs1 97.86(4) 1_655 3_666
U1A Te5 Cs1 52.932(10) . 3_666
Cs1A Te5 Cs1 64.424(10) 3_766 3_666
Cs1A Te5 Cs1 143.66(2) 3_756 3_666
Cs1 Te5 Cs1 102.904(19) 3_656 3_666
Ti1 Te5 Cs1A 43.883(10) 2_655 1_554
Ti1 Te5 Cs1A 43.883(10) 1_655 1_554
Ti1A Te5 Cs1A 93.018(18) . 1_554
Ti1A Te5 Cs1A 93.018(18) 2_655 1_554
U1 Te5 Cs1A 104.66(6) 1_655 1_554
U1A Te5 Cs1A 167.37(2) . 1_554
Cs1A Te5 Cs1A 88.766(15) 3_766 1_554
Cs1A Te5 Cs1A 88.766(15) 3_756 1_554
Cs1 Te5 Cs1A 123.612(12) 3_656 1_554
Cs1 Te5 Cs1A 123.612(12) 3_666 1_554
Ti1 Te5 Cs1 92.406(18) 2_655 1_554
Ti1 Te5 Cs1 92.406(18) 1_655 1_554
Ti1A Te5 Cs1 44.168(11) . 1_554
Ti1A Te5 Cs1 44.168(11) 2_655 1_554
U1 Te5 Cs1 167.07(7) 1_655 1_554
U1A Te5 Cs1 104.953(19) . 1_554
Cs1A Te5 Cs1 122.138(13) 3_766 1_554
Cs1A Te5 Cs1 122.138(13) 3_756 1_554
Cs1 Te5 Cs1 90.155(15) 3_656 1_554
Cs1 Te5 Cs1 90.155(15) 3_666 1_554
Cs1A Te5 Cs1 62.413(15) 1_554 1_554
U3 Te6 U2 83.759(17) . 1_655
U3 Te6 U2 103.211(12) . 3_666
U2 Te6 U2 104.257(12) 1_655 3_666
U3 Te6 U2 103.211(12) . 3_656
U2 Te6 U2 104.257(12) 1_655 3_656
U2 Te6 U2 142.78(2) 3_666 3_656
Ti1 Te7 Ti1 68.162(15) 2_656 1_656
Ti1 Te7 U1 141.92(6) 2_656 3_656
Ti1 Te7 U1 73.76(6) 1_656 3_656
Ti1 Te7 U1 73.76(6) 2_656 3_666
Ti1 Te7 U1 141.92(6) 1_656 3_666
U1 Te7 U1 144.32(12) 3_656 3_666
Ti1 Te7 Cs1 91.077(15) 2_656 1_655
Ti1 Te7 Cs1 91.077(15) 1_656 1_655
U1 Te7 Cs1 89.67(6) 3_656 1_655
U1 Te7 Cs1 89.67(6) 3_666 1_655
Ti1A Te7A Ti1A 65.840(14) 2_656 1_556
Ti1A Te7A U1A 139.14(2) 2_656 3_656
Ti1A Te7A U1A 73.297(8) 1_556 3_656
Ti1A Te7A U1A 73.296(8) 2_656 3_666
Ti1A Te7A U1A 139.14(2) 1_556 3_666
U1A Te7A U1A 147.57(3) 3_656 3_666
Ti1A Te7A Cs1A 88.760(15) 2_656 1_455
Ti1A Te7A Cs1A 88.760(15) 1_556 1_455
U1A Te7A Cs1A 90.394(13) 3_656 1_455
U1A Te7A Cs1A 90.394(13) 3_666 1_455
Cs1A Ti1 Cs1A 180.000(16) 3_656 1_454
Cs1A Ti1 Te7 0.00(3) 3_656 3_656
Cs1A Ti1 Te7 180.00(3) 1_454 3_656
Cs1A Ti1 Te7 180.000(16) 3_656 1_454
Cs1A Ti1 Te7 0.000(16) 1_454 1_454
Te7 Ti1 Te7 180.000(16) 3_656 1_454
Cs1A Ti1 Te3 88.890(16) 3_656 .
Cs1A Ti1 Te3 91.110(16) 1_454 .
Te7 Ti1 Te3 88.890(16) 3_656 .
Te7 Ti1 Te3 91.110(16) 1_454 .
Cs1A Ti1 Te3 91.110(16) 3_656 3
Cs1A Ti1 Te3 88.890(16) 1_454 3
Te7 Ti1 Te3 91.110(16) 3_656 3
Te7 Ti1 Te3 88.890(16) 1_454 3
Te3 Ti1 Te3 180.0 . 3
Cs1A Ti1 Te5 88.979(16) 3_656 1_455
Cs1A Ti1 Te5 91.021(16) 1_454 1_455
Te7 Ti1 Te5 88.979(16) 3_656 1_455
Te7 Ti1 Te5 91.021(16) 1_454 1_455
Te3 Ti1 Te5 95.054(13) . 1_455
Te3 Ti1 Te5 84.946(14) 3 1_455
Cs1A Ti1 Te5 91.021(16) 3_656 3_655
Cs1A Ti1 Te5 88.979(16) 1_454 3_655
Te7 Ti1 Te5 91.021(16) 3_656 3_655
Te7 Ti1 Te5 88.979(16) 1_454 3_655
Te3 Ti1 Te5 84.946(13) . 3_655
Te3 Ti1 Te5 95.054(14) 3 3_655
Te5 Ti1 Te5 180.00(3) 1_455 3_655
Cs1A Ti1 Ti1 124.081(8) 3_656 2
Cs1A Ti1 Ti1 55.919(8) 1_454 2
Te7 Ti1 Ti1 124.081(8) 3_656 2
Te7 Ti1 Ti1 55.919(8) 1_454 2
Te3 Ti1 Ti1 56.713(7) . 2
Te3 Ti1 Ti1 123.287(7) 3 2
Te5 Ti1 Ti1 56.740(7) 1_455 2
Te5 Ti1 Ti1 123.260(7) 3_655 2
Cs1A Ti1 Ti1 55.919(8) 3_656 2_545
Cs1A Ti1 Ti1 124.081(8) 1_454 2_545
Te7 Ti1 Ti1 55.919(8) 3_656 2_545
Te7 Ti1 Ti1 124.081(8) 1_454 2_545
Te3 Ti1 Ti1 123.287(7) . 2_545
Te3 Ti1 Ti1 56.713(7) 3 2_545
Te5 Ti1 Ti1 123.260(7) 1_455 2_545
Te5 Ti1 Ti1 56.740(7) 3_655 2_545
Ti1 Ti1 Ti1 180.0 2 2_545
Cs1A Ti1 U1 120.68(2) 3_656 3
Cs1A Ti1 U1 59.32(2) 1_454 3
Te7 Ti1 U1 120.68(2) 3_656 3
Te7 Ti1 U1 59.32(2) 1_454 3
Te3 Ti1 U1 126.28(5) . 3
Te3 Ti1 U1 53.72(5) 3 3
Te5 Ti1 U1 126.03(5) 1_455 3
Te5 Ti1 U1 53.97(5) 3_655 3
Ti1 Ti1 U1 115.24(2) 2 3
Ti1 Ti1 U1 64.76(2) 2_545 3
Cs1A Ti1 U1 59.32(2) 3_656 .
Cs1A Ti1 U1 120.68(2) 1_454 .
Te7 Ti1 U1 59.32(2) 3_656 .
Te7 Ti1 U1 120.68(2) 1_454 .
Te3 Ti1 U1 53.72(5) . .
Te3 Ti1 U1 126.28(5) 3 .
Te5 Ti1 U1 53.97(5) 1_455 .
Te5 Ti1 U1 126.03(5) 3_655 .
Ti1 Ti1 U1 64.76(2) 2 .
Ti1 Ti1 U1 115.24(2) 2_545 .
U1 Ti1 U1 180.0 3 .
Te5 Ti1A Te5 180.0 3_655 .
Te5 Ti1A Te3 95.762(13) 3_655 3_655
Te5 Ti1A Te3 84.238(13) . 3_655
Te5 Ti1A Te3 84.238(13) 3_655 .
Te5 Ti1A Te3 95.762(13) . .
Te3 Ti1A Te3 180.0 3_655 .
Te5 Ti1A Cs1 91.812(15) 3_655 3_656
Te5 Ti1A Cs1 88.187(15) . 3_656
Te3 Ti1A Cs1 91.861(15) 3_655 3_656
Te3 Ti1A Cs1 88.139(15) . 3_656
Te5 Ti1A Cs1 88.188(15) 3_655 1_554
Te5 Ti1A Cs1 91.813(15) . 1_554
Te3 Ti1A Cs1 88.139(15) 3_655 1_554
Te3 Ti1A Cs1 91.861(15) . 1_554
Cs1 Ti1A Cs1 180.000(14) 3_656 1_554
Te5 Ti1A Te7A 91.812(15) 3_655 3_656
Te5 Ti1A Te7A 88.187(15) . 3_656
Te3 Ti1A Te7A 91.861(15) 3_655 3_656
Te3 Ti1A Te7A 88.139(15) . 3_656
Cs1 Ti1A Te7A 0.00(3) 3_656 3_656
Cs1 Ti1A Te7A 180.00(3) 1_554 3_656
Te5 Ti1A Te7A 88.188(15) 3_655 1_554
Te5 Ti1A Te7A 91.813(15) . 1_554
Te3 Ti1A Te7A 88.139(15) 3_655 1_554
Te3 Ti1A Te7A 91.861(15) . 1_554
Cs1 Ti1A Te7A 180.000(14) 3_656 1_554
Cs1 Ti1A Te7A 0.00(3) 1_554 1_554
Te7A Ti1A Te7A 180.000(14) 3_656 1_554
Te5 Ti1A Ti1A 123.021(7) 3_655 2_655
Te5 Ti1A Ti1A 56.980(7) . 2_655
Te3 Ti1A Ti1A 123.018(7) 3_655 2_655
Te3 Ti1A Ti1A 56.982(7) . 2_655
Cs1 Ti1A Ti1A 122.920(7) 3_656 2_655
Cs1 Ti1A Ti1A 57.080(7) 1_554 2_655
Te7A Ti1A Ti1A 122.920(7) 3_656 2_655
Te7A Ti1A Ti1A 57.080(7) 1_554 2_655
Te5 Ti1A Ti1A 56.979(7) 3_655 2_645
Te5 Ti1A Ti1A 123.020(7) . 2_645
Te3 Ti1A Ti1A 56.982(7) 3_655 2_645
Te3 Ti1A Ti1A 123.018(7) . 2_645
Cs1 Ti1A Ti1A 57.080(7) 3_656 2_645
Cs1 Ti1A Ti1A 122.920(7) 1_554 2_645
Te7A Ti1A Ti1A 57.080(7) 3_656 2_645
Te7A Ti1A Ti1A 122.920(7) 1_554 2_645
Ti1A Ti1A Ti1A 180.0 2_655 2_645
Te5 Ti1A U1A 125.839(14) 3_655 .
Te5 Ti1A U1A 54.160(14) . .
Te3 Ti1A U1A 125.868(14) 3_655 .
Te3 Ti1A U1A 54.132(14) . .
Cs1 Ti1A U1A 58.108(8) 3_656 .
Cs1 Ti1A U1A 121.892(8) 1_554 .
Te7A Ti1A U1A 58.108(8) 3_656 .
Te7A Ti1A U1A 121.892(8) 1_554 .
Ti1A Ti1A U1A 64.812(3) 2_655 .
Ti1A Ti1A U1A 115.188(3) 2_645 .
Te5 Ti1A U1A 54.162(14) 3_655 3_655
Te5 Ti1A U1A 125.839(14) . 3_655
Te3 Ti1A U1A 54.132(14) 3_655 3_655
Te3 Ti1A U1A 125.868(14) . 3_655
Cs1 Ti1A U1A 121.892(8) 3_656 3_655
Cs1 Ti1A U1A 58.108(8) 1_554 3_655
Te7A Ti1A U1A 121.892(8) 3_656 3_655
Te7A Ti1A U1A 58.108(8) 1_554 3_655
Ti1A Ti1A U1A 115.188(3) 2_655 3_655
Ti1A Ti1A U1A 64.812(3) 2_645 3_655
U1A Ti1A U1A 180.0 . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Te3 2.966(3) .
U1 Te5 2.978(3) 1_455
U1 Cs1A 3.2122(11) 3_656
U1 Te7 3.2122(11) 3_656
U1 Cs1A 3.2122(11) 3_666
U1 Te7 3.2122(11) 3_666
U1 Te1 3.275(3) .
U1 Te1 3.275(3) 4_565
U1 Te2 3.276(3) 4_465
U1 Te2 3.276(3) 1_455
U1 Ti1 3.586(3) .
U1 Ti1 3.586(3) 2
U1A Te3 2.9943(7) .
U1A Te5 2.9956(7) .
U1A Cs1 3.1844(2) 3_656
U1A Te7A 3.1844(2) 3_656
U1A Cs1 3.1844(2) 3_666
U1A Te7A 3.1844(2) 3_666
U1A Te1 3.2157(5) 4_565
U1A Te1 3.2158(5) .
U1A Te2 3.2161(5) 4_565
U1A Te2 3.2161(5) .
U1A Ti1A 3.5923(4) .
U1A Ti1A 3.5923(4) 2_655
U2 Te4 3.0771(7) .
U2 Te6 3.1027(7) 1_455
U2 Te2 3.1472(5) 1_455
U2 Te2 3.1472(5) 4_465
U2 Te1 3.1499(5) .
U2 Te1 3.1499(5) 4_565
U2 Te6 3.2264(2) 3_666
U2 Te6 3.2264(2) 3_656
U3 Te4 3.0543(6) .
U3 Te6 3.0770(7) .
U3 Te2 3.1427(5) .
U3 Te2 3.1427(5) 4_565
U3 Te1 3.1431(5) 4_565
U3 Te1 3.1431(5) .
U3 Te4 3.2122(2) 3_666
U3 Te4 3.2122(2) 3_656
Te1 Te1 3.0522(8) 4_565
Te1 Te1 3.0632(8) 4
Te1 Cs1 3.8311(7) 3_656
Te1 Cs1A 3.9561(7) 3_656
Te2 Te2 3.0513(8) 4_565
Te2 Te2 3.0641(8) 4
Te2 U2 3.1473(5) 1_655
Te2 U1 3.276(3) 1_655
Te2 Cs1 3.8290(7) 3_656
Te2 Cs1A 3.9488(7) 3_756
Te3 Ti1 2.7856(5) .
Te3 Ti1 2.7856(5) 2
Te3 Ti1A 2.8057(5) 2_655
Te3 Ti1A 2.8057(5) .
Te3 Cs1A 3.8612(5) 3_656
Te3 Cs1A 3.8612(5) 3_666
Te3 Cs1 3.9081(5) 3_666
Te3 Cs1 3.9081(5) 3_656
Te3 Cs1A 3.9367(9) 1_454
Te3 Cs1 4.0372(9) 1_554
Te4 U3 3.2122(2) 3_666
Te4 U3 3.2122(2) 3_656
Te5 Ti1 2.7877(5) 2_655
Te5 Ti1 2.7877(5) 1_655
Te5 Ti1A 2.8056(5) .
Te5 Ti1A 2.8056(5) 2_655
Te5 U1 2.978(3) 1_655
Te5 Cs1A 3.8657(5) 3_766
Te5 Cs1A 3.8657(5) 3_756
Te5 Cs1 3.9097(5) 3_656
Te5 Cs1 3.9097(5) 3_666
Te5 Cs1A 3.9352(9) 1_554
Te5 Cs1 4.0354(9) 1_554
Te6 U2 3.1027(7) 1_655
Te6 U2 3.2264(2) 3_666
Te6 U2 3.2264(2) 3_656
Te7 Ti1 2.7283(5) 2_656
Te7 Ti1 2.7283(5) 1_656
Te7 U1 3.2121(11) 3_656
Te7 U1 3.2121(11) 3_666
Te7 Cs1 4.1449(7) 1_655
Te7A Ti1A 2.8132(5) 2_656
Te7A Ti1A 2.8132(5) 1_556
Te7A U1A 3.1844(2) 3_656
Te7A U1A 3.1844(2) 3_666
Te7A Cs1A 4.1448(7) 1_455
Ti1 Cs1A 2.7283(5) 3_656
Ti1 Cs1A 2.7283(5) 1_454
Ti1 Te7 2.7283(5) 3_656
Ti1 Te7 2.7283(5) 1_454
Ti1 Te3 2.7856(5) 3
Ti1 Te5 2.7877(5) 1_455
Ti1 Te5 2.7877(5) 3_655
Ti1 Ti1 3.0577 2
Ti1 Ti1 3.0577 2_545
Ti1 U1 3.586(3) 3
Ti1A Te5 2.8055(5) 3_655
Ti1A Te3 2.8057(5) 3_655
Ti1A Cs1 2.8132(5) 3_656
Ti1A Cs1 2.8132(5) 1_554
Ti1A Te7A 2.8132(5) 3_656
Ti1A Te7A 2.8132(5) 1_554
Ti1A Ti1A 3.0577 2_655
Ti1A Ti1A 3.0577 2_645
Ti1A U1A 3.5923(4) 3_655
