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#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319305.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_4319305
loop_
_publ_author_name
'Fu Qiang Huang'
'James A. Ibers'
_publ_section_title
;
 Polar Titanium Polychalcogenides: Syntheses and Characterization of
 Cs6Ti6S27, Cs4BaTi6Se27, Rb5AgTi6Se27, and Cs5AgTi6Se27
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              865
_journal_page_last               869
_journal_paper_doi               10.1021/ic000843r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ag Cs5 Se27 Ti6'
_chemical_formula_weight         3191.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.5713(4)
_cell_length_b                   13.5713(4)
_cell_length_c                   13.9367(6)
_cell_measurement_temperature    153(2)
_cell_volume                     2222.97(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20098
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    27.602
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.061
_exptl_crystal_density_diffrn    4.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_coef       0.00058(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0199
_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+(0.0300P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                3460
_reflns_number_total             3660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000843r_2.cif
_cod_data_source_block           cstiagse
_cod_database_code               4319305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.34911(3) 0.38150(3) 0.24251(3) 0.02414(9) Uani 1 1 d . . .
Cs2 Cs 0.3333 0.6667 0.08689(4) 0.01547(12) Uani 1 3 d S . .
Cs3 Cs 0.3333 0.6667 0.44948(5) 0.01890(13) Uani 1 3 d S . .
Ag Ag 0.0000 0.0000 0.00479(6) 0.01923(15) Uani 1 3 d S . .
Ti1 Ti 0.01498(8) 0.33983(8) 0.39428(7) 0.01143(19) Uani 1 1 d . . .
Ti2 Ti 0.00811(8) 0.32625(8) 0.13378(8) 0.01185(19) Uani 1 1 d . . .
Se1 Se -0.01418(5) 0.46996(5) 0.01859(4) 0.01465(11) Uani 1 1 d . . .
Se2 Se 0.09027(5) 0.19673(5) 0.12120(4) 0.01450(11) Uani 1 1 d . . .
Se3 Se 0.08155(5) 0.19318(5) 0.38737(4) 0.01505(11) Uani 1 1 d . . .
Se4 Se 0.13683(5) 0.46434(5) 0.26007(4) 0.01263(11) Uani 1 1 d . . .
Se5 Se 0.15795(5) 0.34925(5) 0.01275(4) 0.01304(11) Uani 1 1 d . . .
Se6 Se 0.31768(5) 0.11869(5) 0.26536(4) 0.01481(11) Uani 1 1 d . . .
Se7 Se 0.33572(4) 0.15858(4) 0.00642(4) 0.01346(11) Uani 1 1 d . . .
Se8 Se 0.49200(5) 0.18699(5) 0.18150(4) 0.01851(12) Uani 1 1 d . . .
Se9 Se 0.53621(5) 0.12812(5) 0.39874(4) 0.01603(12) 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
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'
Ag Ag -0.8971 1.1015 '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
_geom_angle_publ_flag
Se6 Cs1 Se4 145.747(17) . 2_665 ?
Se6 Cs1 Se2 75.092(15) . . ?
Se4 Cs1 Se2 137.366(17) 2_665 . ?
Se6 Cs1 Se4 128.715(17) . . ?
Se4 Cs1 Se4 83.22(2) 2_665 . ?
Se2 Cs1 Se4 65.725(14) . . ?
Se6 Cs1 Se9 83.371(15) . 3_665 ?
Se4 Cs1 Se9 64.806(14) 2_665 3_665 ?
Se2 Cs1 Se9 157.825(17) . 3_665 ?
Se4 Cs1 Se9 127.647(18) . 3_665 ?
Se6 Cs1 Se3 70.608(14) . . ?
Se4 Cs1 Se3 129.329(17) 2_665 . ?
Se2 Cs1 Se3 60.355(13) . . ?
Se4 Cs1 Se3 61.869(13) . . ?
Se9 Cs1 Se3 107.626(17) 3_665 . ?
Se6 Cs1 Se1 106.948(16) . 2_665 ?
Se4 Cs1 Se1 65.549(13) 2_665 2_665 ?
Se2 Cs1 Se1 96.920(16) . 2_665 ?
Se4 Cs1 Se1 109.344(16) . 2_665 ?
Se9 Cs1 Se1 94.311(15) 3_665 2_665 ?
Se3 Cs1 Se1 157.221(16) . 2_665 ?
Se6 Cs1 Se5 103.082(15) . . ?
Se4 Cs1 Se5 104.161(15) 2_665 . ?
Se2 Cs1 Se5 35.542(12) . . ?
Se4 Cs1 Se5 60.715(13) . . ?
Se9 Cs1 Se5 162.241(17) 3_665 . ?
Se3 Cs1 Se5 90.133(14) . . ?
Se1 Cs1 Se5 68.033(14) 2_665 . ?
Se6 Cs1 Se8 35.625(12) . . ?
Se4 Cs1 Se8 116.052(16) 2_665 . ?
Se2 Cs1 Se8 93.799(15) . . ?
Se4 Cs1 Se8 159.280(16) . . ?
Se9 Cs1 Se8 70.801(14) 3_665 . ?
Se3 Cs1 Se8 106.200(14) . . ?
Se1 Cs1 Se8 74.821(14) 2_665 . ?
Se5 Cs1 Se8 104.756(15) . . ?
Se6 Cs1 Se8 88.624(15) . 3_665 ?
Se4 Cs1 Se8 61.272(13) 2_665 3_665 ?
Se2 Cs1 Se8 134.352(17) . 3_665 ?
Se4 Cs1 Se8 142.593(16) . 3_665 ?
Se9 Cs1 Se8 48.579(13) 3_665 3_665 ?
Se3 Cs1 Se8 151.277(16) . 3_665 ?
Se1 Cs1 Se8 47.147(12) 2_665 3_665 ?
Se5 Cs1 Se8 114.409(16) . 3_665 ?
Se8 Cs1 Se8 54.930(16) . 3_665 ?
Se6 Cs1 Ti2 122.310(19) . 2_665 ?
Se4 Cs1 Ti2 33.832(16) 2_665 2_665 ?
Se2 Cs1 Ti2 130.58(2) . 2_665 ?
Se4 Cs1 Ti2 108.316(18) . 2_665 ?
Se9 Cs1 Ti2 66.251(16) 3_665 2_665 ?
Se3 Cs1 Ti2 163.053(19) . 2_665 ?
Se1 Cs1 Ti2 35.992(16) 2_665 2_665 ?
Se5 Cs1 Ti2 96.704(17) . 2_665 ?
Se8 Cs1 Ti2 87.082(17) . 2_665 ?
Se8 Cs1 Ti2 34.521(14) 3_665 2_665 ?
Se6 Cs1 Cs2 155.308(16) . . ?
Se4 Cs1 Cs2 51.825(11) 2_665 . ?
Se2 Cs1 Cs2 85.582(12) . . ?
Se4 Cs1 Cs2 51.457(11) . . ?
Se9 Cs1 Cs2 116.585(13) 3_665 . ?
Se3 Cs1 Cs2 112.966(12) . . ?
Se1 Cs1 Cs2 59.707(11) 2_665 . ?
Se5 Cs1 Cs2 53.583(10) . . ?
Se8 Cs1 Cs2 134.006(14) . . ?
Se8 Cs1 Cs2 94.265(11) 3_665 . ?
Ti2 Cs1 Cs2 60.645(13) 2_665 . ?
Se9 Cs2 Se9 72.332(17) 4_554 5_564 ?
Se9 Cs2 Se9 72.332(17) 4_554 6_664 ?
Se9 Cs2 Se9 72.332(17) 5_564 6_664 ?
Se9 Cs2 Se4 123.578(12) 4_554 3_565 ?
Se9 Cs2 Se4 90.991(12) 5_564 3_565 ?
Se9 Cs2 Se4 152.975(12) 6_664 3_565 ?
Se9 Cs2 Se4 90.991(12) 4_554 . ?
Se9 Cs2 Se4 152.975(12) 5_564 . ?
Se9 Cs2 Se4 123.578(12) 6_664 . ?
Se4 Cs2 Se4 80.545(16) 3_565 . ?
Se9 Cs2 Se4 152.975(12) 4_554 2_665 ?
Se9 Cs2 Se4 123.578(12) 5_564 2_665 ?
Se9 Cs2 Se4 90.991(12) 6_664 2_665 ?
Se4 Cs2 Se4 80.545(16) 3_565 2_665 ?
Se4 Cs2 Se4 80.545(16) . 2_665 ?
Se9 Cs2 Se5 66.806(13) 4_554 3_565 ?
Se9 Cs2 Se5 50.378(13) 5_564 3_565 ?
Se9 Cs2 Se5 116.519(19) 6_664 3_565 ?
Se4 Cs2 Se5 61.687(12) 3_565 3_565 ?
Se4 Cs2 Se5 103.831(13) . 3_565 ?
Se4 Cs2 Se5 140.104(15) 2_665 3_565 ?
Se9 Cs2 Se5 50.378(13) 4_554 . ?
Se9 Cs2 Se5 116.518(19) 5_564 . ?
Se9 Cs2 Se5 66.806(13) 6_664 . ?
Se4 Cs2 Se5 140.104(15) 3_565 . ?
Se4 Cs2 Se5 61.687(12) . . ?
Se4 Cs2 Se5 103.831(13) 2_665 . ?
Se5 Cs2 Se5 113.172(10) 3_565 . ?
Se9 Cs2 Se5 116.519(19) 4_554 2_665 ?
Se9 Cs2 Se5 66.806(13) 5_564 2_665 ?
Se9 Cs2 Se5 50.378(13) 6_664 2_665 ?
Se4 Cs2 Se5 103.831(13) 3_565 2_665 ?
Se4 Cs2 Se5 140.104(15) . 2_665 ?
Se4 Cs2 Se5 61.687(12) 2_665 2_665 ?
Se5 Cs2 Se5 113.172(10) 3_565 2_665 ?
Se5 Cs2 Se5 113.172(10) . 2_665 ?
Se9 Cs2 Se1 34.176(12) 4_554 . ?
Se9 Cs2 Se1 96.867(15) 5_564 . ?
Se9 Cs2 Se1 102.165(15) 6_664 . ?
Se4 Cs2 Se1 100.809(12) 3_565 . ?
Se4 Cs2 Se1 60.222(12) . . ?
Se4 Cs2 Se1 139.554(15) 2_665 . ?
Se5 Cs2 Se1 65.508(11) 3_565 . ?
Se5 Cs2 Se1 50.496(11) . . ?
Se5 Cs2 Se1 150.430(19) 2_665 . ?
Se9 Cs2 Se1 102.165(15) 4_554 3_565 ?
Se9 Cs2 Se1 34.176(12) 5_564 3_565 ?
Se9 Cs2 Se1 96.867(15) 6_664 3_565 ?
Se4 Cs2 Se1 60.222(12) 3_565 3_565 ?
Se4 Cs2 Se1 139.554(15) . 3_565 ?
Se4 Cs2 Se1 100.809(12) 2_665 3_565 ?
Se5 Cs2 Se1 50.496(11) 3_565 3_565 ?
Se5 Cs2 Se1 150.430(19) . 3_565 ?
Se5 Cs2 Se1 65.508(11) 2_665 3_565 ?
Se1 Cs2 Se1 115.033(8) . 3_565 ?
Se9 Cs2 Se1 96.867(15) 4_554 2_665 ?
Se9 Cs2 Se1 102.165(15) 5_564 2_665 ?
Se9 Cs2 Se1 34.176(12) 6_664 2_665 ?
Se4 Cs2 Se1 139.554(15) 3_565 2_665 ?
Se4 Cs2 Se1 100.809(12) . 2_665 ?
Se4 Cs2 Se1 60.222(12) 2_665 2_665 ?
Se5 Cs2 Se1 150.430(19) 3_565 2_665 ?
Se5 Cs2 Se1 65.508(11) . 2_665 ?
Se5 Cs2 Se1 50.496(11) 2_665 2_665 ?
Se1 Cs2 Se1 115.033(8) . 2_665 ?
Se1 Cs2 Se1 115.033(8) 3_565 2_665 ?
Se4 Cs3 Se4 76.639(17) . 3_565 ?
Se4 Cs3 Se4 76.639(17) . 2_665 ?
Se4 Cs3 Se4 76.639(17) 3_565 2_665 ?
Se4 Cs3 Se1 138.836(17) . 4_565 ?
Se4 Cs3 Se1 63.475(12) 3_565 4_565 ?
Se4 Cs3 Se1 102.294(13) 2_665 4_565 ?
Se4 Cs3 Se1 63.475(12) . 6 ?
Se4 Cs3 Se1 102.294(13) 3_565 6 ?
Se4 Cs3 Se1 138.835(17) 2_665 6 ?
Se1 Cs3 Se1 114.069(10) 4_565 6 ?
Se4 Cs3 Se1 102.294(12) . 5_665 ?
Se4 Cs3 Se1 138.836(17) 3_565 5_665 ?
Se4 Cs3 Se1 63.475(12) 2_665 5_665 ?
Se1 Cs3 Se1 114.069(10) 4_565 5_665 ?
Se1 Cs3 Se1 114.069(10) 6 5_665 ?
Se4 Cs3 Se8 137.131(13) . 5_565 ?
Se4 Cs3 Se8 100.192(12) 3_565 5_565 ?
Se4 Cs3 Se8 145.174(13) 2_665 5_565 ?
Se1 Cs3 Se8 48.896(13) 4_565 5_565 ?
Se1 Cs3 Se8 75.975(15) 6 5_565 ?
Se1 Cs3 Se8 106.574(18) 5_665 5_565 ?
Se4 Cs3 Se8 145.174(13) . 6_665 ?
Se4 Cs3 Se8 137.131(13) 3_565 6_665 ?
Se4 Cs3 Se8 100.192(12) 2_665 6_665 ?
Se1 Cs3 Se8 75.975(15) 4_565 6_665 ?
Se1 Cs3 Se8 106.574(18) 6 6_665 ?
Se1 Cs3 Se8 48.896(13) 5_665 6_665 ?
Se8 Cs3 Se8 58.377(16) 5_565 6_665 ?
Se4 Cs3 Se8 100.192(12) . 4 ?
Se4 Cs3 Se8 145.174(13) 3_565 4 ?
Se4 Cs3 Se8 137.131(13) 2_665 4 ?
Se1 Cs3 Se8 106.574(18) 4_565 4 ?
Se1 Cs3 Se8 48.896(13) 6 4 ?
Se1 Cs3 Se8 75.975(15) 5_665 4 ?
Se8 Cs3 Se8 58.377(16) 5_565 4 ?
Se8 Cs3 Se8 58.377(16) 6_665 4 ?
Se4 Cs3 Se7 100.366(13) . 5_565 ?
Se4 Cs3 Se7 60.839(12) 3_565 5_565 ?
Se4 Cs3 Se7 136.536(17) 2_665 5_565 ?
Se1 Cs3 Se7 52.012(12) 4_565 5_565 ?
Se1 Cs3 Se7 64.753(12) 6 5_565 ?
Se1 Cs3 Se7 153.31(2) 5_665 5_565 ?
Se8 Cs3 Se7 46.735(13) 5_565 5_565 ?
Se8 Cs3 Se7 104.726(17) 6_665 5_565 ?
Se8 Cs3 Se7 86.322(16) 4 5_565 ?
Se4 Cs3 Se7 136.536(17) . 6_665 ?
Se4 Cs3 Se7 100.366(13) 3_565 6_665 ?
Se4 Cs3 Se7 60.839(12) 2_665 6_665 ?
Se1 Cs3 Se7 64.753(12) 4_565 6_665 ?
Se1 Cs3 Se7 153.31(2) 6 6_665 ?
Se1 Cs3 Se7 52.012(12) 5_665 6_665 ?
Se8 Cs3 Se7 86.322(16) 5_565 6_665 ?
Se8 Cs3 Se7 46.735(13) 6_665 6_665 ?
Se8 Cs3 Se7 104.726(17) 4 6_665 ?
Se7 Cs3 Se7 116.111(8) 5_565 6_665 ?
Se4 Cs3 Se7 60.839(12) . 4 ?
Se4 Cs3 Se7 136.536(17) 3_565 4 ?
Se4 Cs3 Se7 100.366(13) 2_665 4 ?
Se1 Cs3 Se7 153.31(2) 4_565 4 ?
Se1 Cs3 Se7 52.012(12) 6 4 ?
Se1 Cs3 Se7 64.753(12) 5_665 4 ?
Se8 Cs3 Se7 104.726(17) 5_565 4 ?
Se8 Cs3 Se7 86.322(16) 6_665 4 ?
Se8 Cs3 Se7 46.735(13) 4 4 ?
Se7 Cs3 Se7 116.112(8) 5_565 4 ?
Se7 Cs3 Se7 116.111(8) 6_665 4 ?
Se3 Ag Se3 89.42(3) 5_554 4_554 ?
Se3 Ag Se3 89.42(3) 5_554 6_554 ?
Se3 Ag Se3 89.42(3) 4_554 6_554 ?
Se3 Ag Se2 173.559(17) 5_554 . ?
Se3 Ag Se2 94.816(16) 4_554 . ?
Se3 Ag Se2 85.780(16) 6_554 . ?
Se3 Ag Se2 94.816(16) 5_554 3 ?
Se3 Ag Se2 85.780(16) 4_554 3 ?
Se3 Ag Se2 173.559(17) 6_554 3 ?
Se2 Ag Se2 90.34(3) . 3 ?
Se3 Ag Se2 85.780(16) 5_554 2 ?
Se3 Ag Se2 173.559(16) 4_554 2 ?
Se3 Ag Se2 94.816(16) 6_554 2 ?
Se2 Ag Se2 90.34(3) . 2 ?
Se2 Ag Se2 90.34(3) 3 2 ?
Se4 Ti1 Se7 102.75(4) . 4 ?
Se4 Ti1 Se9 98.02(4) . 2 ?
Se7 Ti1 Se9 137.27(5) 4 2 ?
Se4 Ti1 Se3 97.20(4) . . ?
Se7 Ti1 Se3 55.26(3) 4 . ?
Se9 Ti1 Se3 156.21(4) 2 . ?
Se4 Ti1 Se6 87.85(4) . 2 ?
Se7 Ti1 Se6 132.69(4) 4 2 ?
Se9 Ti1 Se6 84.54(3) 2 2 ?
Se3 Ti1 Se6 77.87(3) . 2 ?
Se4 Ti1 Se1 103.73(4) . 6 ?
Se7 Ti1 Se1 84.19(4) 4 6 ?
Se9 Ti1 Se1 54.58(3) 2 6 ?
Se3 Ti1 Se1 137.69(5) . 6 ?
Se6 Ti1 Se1 138.39(4) 2 6 ?
Se4 Ti1 Se5 167.06(5) . 6 ?
Se7 Ti1 Se5 89.85(4) 4 6 ?
Se9 Ti1 Se5 74.00(3) 2 6 ?
Se3 Ti1 Se5 87.50(3) . 6 ?
Se6 Ti1 Se5 81.34(3) 2 6 ?
Se1 Ti1 Se5 80.21(3) 6 6 ?
Se4 Ti1 Ti2 143.40(4) . 6 ?
Se7 Ti1 Ti2 54.54(3) 4 6 ?
Se9 Ti1 Ti2 87.28(3) 2 6 ?
Se3 Ti1 Ti2 91.32(4) . 6 ?
Se6 Ti1 Ti2 128.75(4) 2 6 ?
Se1 Ti1 Ti2 51.08(3) 6 6 ?
Se5 Ti1 Ti2 47.92(3) 6 6 ?
Se4 Ti1 Cs3 58.17(2) . . ?
Se7 Ti1 Cs3 62.51(2) 4 . ?
Se9 Ti1 Cs3 99.85(3) 2 . ?
Se3 Ti1 Cs3 103.70(3) . . ?
Se6 Ti1 Cs3 146.01(4) 2 . ?
Se1 Ti1 Cs3 60.32(2) 6 . ?
Se5 Ti1 Cs3 132.42(4) 6 . ?
Ti2 Ti1 Cs3 85.23(3) 6 . ?
Se2 Ti2 Se6 87.77(4) . 2 ?
Se2 Ti2 Se4 100.55(4) . . ?
Se6 Ti2 Se4 89.04(4) 2 . ?
Se2 Ti2 Se5 55.37(3) . . ?
Se6 Ti2 Se5 143.07(4) 2 . ?
Se4 Ti2 Se5 99.05(4) . . ?
Se2 Ti2 Se8 136.26(4) . 2 ?
Se6 Ti2 Se8 55.19(3) 2 2 ?
Se4 Ti2 Se8 101.06(4) . 2 ?
Se5 Ti2 Se8 153.08(5) . 2 ?
Se2 Ti2 Se1 136.37(5) . . ?
Se6 Ti2 Se1 130.85(4) 2 . ?
Se4 Ti2 Se1 99.59(4) . . ?
Se5 Ti2 Se1 83.48(3) . . ?
Se8 Ti2 Se1 75.69(3) 2 . ?
Se2 Ti2 Se7 86.03(3) . 2 ?
Se6 Ti2 Se7 86.42(3) 2 2 ?
Se4 Ti2 Se7 171.86(4) . 2 ?
Se5 Ti2 Se7 88.61(4) . 2 ?
Se8 Ti2 Se7 70.80(3) 2 2 ?
Se1 Ti2 Se7 78.43(3) . 2 ?
Se2 Ti2 Ti1 89.97(4) . 6_554 ?
Se6 Ti2 Ti1 133.77(4) 2 6_554 ?
Se4 Ti2 Ti1 136.53(4) . 6_554 ?
Se5 Ti2 Ti1 53.55(3) . 6_554 ?
Se8 Ti2 Ti1 99.60(4) 2 6_554 ?
Se1 Ti2 Ti1 50.06(3) . 6_554 ?
Se7 Ti2 Ti1 47.37(3) 2 6_554 ?
Se2 Ti2 Cs1 149.81(4) . 3_565 ?
Se6 Ti2 Cs1 96.68(3) 2 3_565 ?
Se4 Ti2 Cs1 49.93(2) . 3_565 ?
Se5 Ti2 Cs1 116.11(3) . 3_565 ?
Se8 Ti2 Cs1 66.17(2) 2 3_565 ?
Se1 Ti2 Cs1 57.72(2) . 3_565 ?
Se7 Ti2 Cs1 123.96(3) 2 3_565 ?
Ti1 Ti2 Cs1 107.51(3) 6_554 3_565 ?
Se2 Ti2 Cs1 50.95(2) . . ?
Se6 Ti2 Cs1 99.21(3) 2 . ?
Se4 Ti2 Cs1 51.57(2) . . ?
Se5 Ti2 Cs1 61.05(2) . . ?
Se8 Ti2 Cs1 145.66(4) 2 . ?
Se1 Ti2 Cs1 123.95(3) . . ?
Se7 Ti2 Cs1 135.94(3) 2 . ?
Ti1 Ti2 Cs1 114.59(3) 6_554 . ?
Cs1 Ti2 Cs1 98.92(2) 3_565 . ?
Se2 Ti2 Cs2 98.92(3) . . ?
Se6 Ti2 Cs2 141.41(4) 2 . ?
Se4 Ti2 Cs2 52.38(2) . . ?
Se5 Ti2 Cs2 58.06(2) . . ?
Se8 Ti2 Cs2 124.31(3) 2 . ?
Se1 Ti2 Cs2 65.06(2) . . ?
Se7 Ti2 Cs2 131.73(3) 2 . ?
Ti1 Ti2 Cs2 84.47(3) 6_554 . ?
Cs1 Ti2 Cs2 59.907(13) 3_565 . ?
Cs1 Ti2 Cs2 59.559(13) . . ?
Se9 Se1 Ti1 60.93(3) 4_554 6_554 ?
Se9 Se1 Ti2 109.55(3) 4_554 . ?
Ti1 Se1 Ti2 78.87(3) 6_554 . ?
Se9 Se1 Cs1 119.41(2) 4_554 3_565 ?
Ti1 Se1 Cs1 163.78(3) 6_554 3_565 ?
Ti2 Se1 Cs1 86.29(3) . 3_565 ?
Se9 Se1 Cs3 120.67(3) 4_554 4_454 ?
Ti1 Se1 Cs3 83.84(3) 6_554 4_454 ?
Ti2 Se1 Cs3 107.96(3) . 4_454 ?
Cs1 Se1 Cs3 107.201(16) 3_565 4_454 ?
Se9 Se1 Cs2 58.333(19) 4_554 . ?
Ti1 Se1 Cs2 102.05(3) 6_554 . ?
Ti2 Se1 Cs2 79.98(2) . . ?
Cs1 Se1 Cs2 68.575(12) 3_565 . ?
Cs3 Se1 Cs2 171.064(15) 4_454 . ?
Se5 Se2 Ti2 62.83(3) . . ?
Se5 Se2 Ag 104.89(3) . . ?
Ti2 Se2 Ag 124.47(3) . . ?
Se5 Se2 Cs1 82.61(2) . . ?
Ti2 Se2 Cs1 95.78(3) . . ?
Ag Se2 Cs1 138.31(2) . . ?
Se7 Se3 Ti1 61.39(3) 4 . ?
Se7 Se3 Ag 99.32(3) 4 4 ?
Ti1 Se3 Ag 125.13(3) . 4 ?
Se7 Se3 Cs1 86.54(2) 4 . ?
Ti1 Se3 Cs1 94.97(3) . . ?
Ag Se3 Cs1 137.238(19) 4 . ?
Ti1 Se4 Ti2 92.37(3) . . ?
Ti1 Se4 Cs1 99.88(3) . 3_565 ?
Ti2 Se4 Cs1 96.24(3) . 3_565 ?
Ti1 Se4 Cs1 101.66(3) . . ?
Ti2 Se4 Cs1 94.92(3) . . ?
Cs1 Se4 Cs1 155.24(2) 3_565 . ?
Ti1 Se4 Cs2 173.51(3) . . ?
Ti2 Se4 Cs2 94.12(3) . . ?
Cs1 Se4 Cs2 79.328(13) 3_565 . ?
Cs1 Se4 Cs2 77.884(13) . . ?
Ti1 Se4 Cs3 87.52(3) . . ?
Ti2 Se4 Cs3 178.54(3) . . ?
Cs1 Se4 Cs3 85.212(13) 3_565 . ?
Cs1 Se4 Cs3 83.678(13) . . ?
Cs2 Se4 Cs3 85.996(15) . . ?
Se2 Se5 Ti2 61.81(3) . . ?
Se2 Se5 Ti1 110.25(3) . 6_554 ?
Ti2 Se5 Ti1 78.53(3) . 6_554 ?
Se2 Se5 Cs2 124.07(2) . . ?
Ti2 Se5 Cs2 88.20(3) . . ?
Ti1 Se5 Cs2 107.85(3) 6_554 . ?
Se2 Se5 Cs1 61.843(19) . . ?
Ti2 Se5 Cs1 85.27(3) . . ?
Ti1 Se5 Cs1 163.76(3) 6_554 . ?
Cs2 Se5 Cs1 70.201(12) . . ?
Se8 Se6 Ti2 64.24(3) . 3 ?
Se8 Se6 Ti1 103.66(3) . 3 ?
Ti2 Se6 Ti1 90.73(3) 3 3 ?
Se8 Se6 Cs1 88.07(2) . . ?
Ti2 Se6 Cs1 127.53(3) 3 . ?
Ti1 Se6 Cs1 140.67(3) 3 . ?
Se3 Se7 Ti1 63.35(3) 4_554 4_554 ?
Se3 Se7 Ti2 111.67(3) 4_554 3 ?
Ti1 Se7 Ti2 78.08(3) 4_554 3 ?
Se3 Se7 Cs3 123.78(3) 4_554 4_554 ?
Ti1 Se7 Cs3 83.23(3) 4_554 4_554 ?
Ti2 Se7 Cs3 102.94(2) 3 4_554 ?
Se6 Se8 Ti2 60.57(3) . 3 ?
Se6 Se8 Cs3 146.93(3) . 4_554 ?
Ti2 Se8 Cs3 108.43(3) 3 4_554 ?
Se6 Se8 Cs1 56.303(19) . . ?
Ti2 Se8 Cs1 103.27(3) 3 . ?
Cs3 Se8 Cs1 101.981(15) 4_554 . ?
Se6 Se8 Cs1 107.72(2) . 2_655 ?
Ti2 Se8 Cs1 79.31(3) 3 2_655 ?
Cs3 Se8 Cs1 99.699(15) 4_554 2_655 ?
Cs1 Se8 Cs1 155.97(2) . 2_655 ?
Se1 Se9 Ti1 64.49(3) 4 3 ?
Se1 Se9 Cs2 87.49(2) 4 4 ?
Ti1 Se9 Cs2 122.91(3) 3 4 ?
Se1 Se9 Cs1 92.23(2) 4 2_655 ?
Ti1 Se9 Cs1 95.47(3) 3 2_655 ?
Cs2 Se9 Cs1 136.472(17) 4 2_655 ?
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
Cs1 Se6 3.3887(6) . ?
Cs1 Se4 3.4738(6) 2_665 ?
Cs1 Se2 3.5606(7) . ?
Cs1 Se4 3.5863(6) . ?
Cs1 Se9 3.6286(7) 3_665 ?
Cs1 Se3 3.8095(7) . ?
Cs1 Se1 3.8231(7) 2_665 ?
Cs1 Se5 4.0050(7) . ?
Cs1 Se8 4.0708(8) . ?
Cs1 Se8 4.2007(8) 3_665 ?
Cs1 Ti2 4.5127(10) 2_665 ?
Cs1 Cs2 4.5338(5) . ?
Cs2 Se9 3.5827(7) 4_554 ?
Cs2 Se9 3.5827(7) 5_564 ?
Cs2 Se9 3.5827(7) 6_664 ?
Cs2 Se4 3.6269(7) 3_565 ?
Cs2 Se4 3.6269(7) . ?
Cs2 Se4 3.6269(7) 2_665 ?
Cs2 Se5 3.8777(6) 3_565 ?
Cs2 Se5 3.8777(6) . ?
Cs2 Se5 3.8777(6) 2_665 ?
Cs2 Se1 4.2054(6) . ?
Cs2 Se1 4.2054(6) 3_565 ?
Cs2 Se1 4.2054(6) 2_665 ?
Cs3 Se4 3.7812(7) . ?
Cs3 Se4 3.7812(7) 3_565 ?
Cs3 Se4 3.7812(7) 2_665 ?
Cs3 Se1 3.8852(6) 4_565 ?
Cs3 Se1 3.8852(6) 6 ?
Cs3 Se1 3.8852(6) 5_665 ?
Cs3 Se8 3.9130(7) 5_565 ?
Cs3 Se8 3.9130(7) 6_665 ?
Cs3 Se8 3.9130(7) 4 ?
Cs3 Se7 3.9718(5) 5_565 ?
Cs3 Se7 3.9718(5) 6_665 ?
Cs3 Se7 3.9718(5) 4 ?
Ag Se3 2.8062(7) 5_554 ?
Ag Se3 2.8062(7) 4_554 ?
Ag Se3 2.8062(7) 6_554 ?
Ag Se2 2.8267(7) . ?
Ag Se2 2.8267(7) 3 ?
Ag Se2 2.8267(7) 2 ?
Ti1 Se4 2.5087(11) . ?
Ti1 Se7 2.5205(12) 4 ?
Ti1 Se9 2.5362(11) 2 ?
Ti1 Se3 2.5660(11) . ?
Ti1 Se6 2.5894(11) 2 ?
Ti1 Se1 2.6189(11) 6 ?
Ti1 Se5 2.7508(11) 6 ?
Ti1 Ti2 3.3517(13) 6 ?
Ti2 Se2 2.5147(11) . ?
Ti2 Se6 2.5169(11) 2 ?
Ti2 Se4 2.5275(11) . ?
Ti2 Se5 2.5383(11) . ?
Ti2 Se8 2.6025(11) 2 ?
Ti2 Se1 2.6576(11) . ?
Ti2 Se7 2.7902(12) 2 ?
Ti2 Ti1 3.3517(13) 6_554 ?
Ti2 Cs1 4.5127(10) 3_565 ?
Se1 Se9 2.3646(8) 4_554 ?
Se1 Ti1 2.6189(11) 6_554 ?
Se1 Cs1 3.8231(7) 3_565 ?
Se1 Cs3 3.8852(6) 4_454 ?
Se2 Se5 2.3476(8) . ?
Se3 Se7 2.3592(8) 4 ?
Se3 Ag 2.8062(7) 4 ?
Se4 Cs1 3.4738(6) 3_565 ?
Se5 Ti1 2.7508(11) 6_554 ?
Se6 Se8 2.3725(8) . ?
Se6 Ti2 2.5169(11) 3 ?
Se6 Ti1 2.5894(11) 3 ?
Se7 Se3 2.3592(8) 4_554 ?
Se7 Ti1 2.5205(12) 4_554 ?
Se7 Ti2 2.7902(12) 3 ?
Se7 Cs3 3.9718(5) 4_554 ?
Se8 Ti2 2.6025(11) 3 ?
Se8 Cs3 3.9130(7) 4_554 ?
Se8 Cs1 4.2007(8) 2_655 ?
Se9 Se1 2.3646(8) 4 ?
Se9 Ti1 2.5362(11) 3 ?
Se9 Cs2 3.5827(7) 4 ?
Se9 Cs1 3.6286(7) 2_655 ?
