#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319304.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_4319304
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            'Ba Cs4 Se27 Ti6'
_chemical_formula_weight         3088.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            3
_cell_length_a                   13.8039(16)
_cell_length_b                   13.8039(16)
_cell_length_c                   20.850(2)
_cell_measurement_temperature    153(2)
_cell_volume                     3440.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13675
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    26.393
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.031
_exptl_crystal_density_diffrn    4.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3978
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.038
_refine_diff_density_max         4.904
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.320
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.634(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0372
_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 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0400P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3440
_reflns_number_total             3753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000843r_1.cif
_cod_data_source_block           final
_cod_original_cell_volume        3440.7(7)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4319304
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.36528(6) 0.37174(7) 0.20213(12) 0.03252(19) Uani 1 1 d . . .
Cs2 Cs 0.0000 0.0000 0.76914(12) 0.0204(2) Uani 1 3 d S . .
Ba1 Ba 0.0000 0.0000 0.34918(15) 0.0186(5) Uani 0.553(3) 3 d SP . .
Ba2 Ba 0.0000 0.0000 0.0000 0.0152(6) Uani 0.447(3) 3 d SP . .
Ti1 Ti 0.68859(15) 0.67601(15) 0.14869(14) 0.0153(3) Uani 1 1 d . . .
Ti2 Ti 0.68933(15) 0.64321(16) 0.32019(13) 0.0164(4) Uani 1 1 d . . .
Se1 Se 0.66676(9) 0.52469(8) 0.22363(12) 0.0166(2) Uani 1 1 d . . .
Se2 Se 0.89213(9) 0.82409(9) 0.17565(12) 0.0212(2) Uani 1 1 d . . .
Se3 Se 0.81209(9) 0.65651(9) 0.05679(12) 0.0183(2) Uani 1 1 d . . .
Se4 Se 0.89764(9) 0.72409(11) 0.33425(12) 0.0269(3) Uani 1 1 d . . .
Se5 Se 0.74901(9) 0.81312(9) 0.24183(12) 0.0204(2) Uani 1 1 d . . .
Se6 Se 0.74998(10) 0.86415(9) 0.07246(12) 0.0232(2) Uani 1 1 d . . .
Se7 Se 0.69594(10) 0.79929(9) 0.40262(12) 0.0204(2) Uani 1 1 d . . .
Se8 Se 0.50126(10) 0.63862(10) 0.31142(12) 0.0242(2) Uani 1 1 d . . .
Se9 Se 0.49905(9) 0.65983(10) 0.15136(12) 0.0248(2) 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'
Ti Ti 0.2776 0.4457 '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'
Ba Ba -0.3244 2.2819 '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
Se9 Cs1 Se1 65.73(3) . . ?
Se9 Cs1 Se4 147.81(4) . 2_655 ?
Se1 Cs1 Se4 101.71(3) . 2_655 ?
Se9 Cs1 Se2 152.35(3) . 2_655 ?
Se1 Cs1 Se2 129.10(3) . 2_655 ?
Se4 Cs1 Se2 58.67(3) 2_655 2_655 ?
Se9 Cs1 Se5 113.65(3) . 3_565 ?
Se1 Cs1 Se5 158.86(3) . 3_565 ?
Se4 Cs1 Se5 67.12(3) 2_655 3_565 ?
Se2 Cs1 Se5 61.84(3) 2_655 3_565 ?
Se9 Cs1 Se7 37.51(3) . 8_654 ?
Se1 Cs1 Se7 63.38(3) . 8_654 ?
Se4 Cs1 Se7 162.19(4) 2_655 8_654 ?
Se2 Cs1 Se7 121.86(3) 2_655 8_654 ?
Se5 Cs1 Se7 130.16(3) 3_565 8_654 ?
Se9 Cs1 Se8 52.68(3) . . ?
Se1 Cs1 Se8 60.72(3) . . ?
Se4 Cs1 Se8 95.14(3) 2_655 . ?
Se2 Cs1 Se8 152.17(3) 2_655 . ?
Se5 Cs1 Se8 101.22(3) 3_565 . ?
Se7 Cs1 Se8 85.96(3) 8_654 . ?
Se9 Cs1 Se6 97.01(3) . 3_565 ?
Se1 Cs1 Se6 145.06(3) . 3_565 ?
Se4 Cs1 Se6 107.24(3) 2_655 3_565 ?
Se2 Cs1 Se6 57.12(3) 2_655 3_565 ?
Se5 Cs1 Se6 55.10(2) 3_565 3_565 ?
Se7 Cs1 Se6 84.25(3) 8_654 3_565 ?
Se8 Cs1 Se6 133.46(3) . 3_565 ?
Se9 Cs1 Se3 113.02(3) . 2_655 ?
Se1 Cs1 Se3 99.08(3) . 2_655 ?
Se4 Cs1 Se3 97.85(3) 2_655 2_655 ?
Se2 Cs1 Se3 47.38(2) 2_655 2_655 ?
Se5 Cs1 Se3 100.21(3) 3_565 2_655 ?
Se7 Cs1 Se3 76.30(3) 8_654 2_655 ?
Se8 Cs1 Se3 157.97(3) . 2_655 ?
Se6 Cs1 Se3 58.30(2) 3_565 2_655 ?
Se9 Cs1 Se9 62.32(4) . 3_565 ?
Se1 Cs1 Se9 127.45(3) . 3_565 ?
Se4 Cs1 Se9 117.89(3) 2_655 3_565 ?
Se2 Cs1 Se9 101.59(3) 2_655 3_565 ?
Se5 Cs1 Se9 53.30(3) 3_565 3_565 ?
Se7 Cs1 Se9 79.88(3) 8_654 3_565 ?
Se8 Cs1 Se9 81.59(3) . 3_565 ?
Se6 Cs1 Se9 51.90(2) 3_565 3_565 ?
Se3 Cs1 Se9 107.53(3) 2_655 3_565 ?
Se9 Cs1 Se1 133.63(3) . 2_655 ?
Se1 Cs1 Se1 71.43(3) . 2_655 ?
Se4 Cs1 Se1 57.44(3) 2_655 2_655 ?
Se2 Cs1 Se1 58.34(2) 2_655 2_655 ?
Se5 Cs1 Se1 112.71(3) 3_565 2_655 ?
Se7 Cs1 Se1 106.44(3) 8_654 2_655 ?
Se8 Cs1 Se1 117.83(3) . 2_655 ?
Se6 Cs1 Se1 108.59(3) 3_565 2_655 ?
Se3 Cs1 Se1 57.01(2) 2_655 2_655 ?
Se9 Cs1 Se1 159.54(3) 3_565 2_655 ?
Se9 Cs1 Ti1 34.10(3) . . ?
Se1 Cs1 Ti1 33.96(3) . . ?
Se4 Cs1 Ti1 134.29(4) 2_655 . ?
Se2 Cs1 Ti1 146.28(4) 2_655 . ?
Se5 Cs1 Ti1 147.42(4) 3_565 . ?
Se7 Cs1 Ti1 34.37(3) 8_654 . ?
Se8 Cs1 Ti1 58.60(3) . . ?
Se6 Cs1 Ti1 117.97(3) 3_565 . ?
Se3 Cs1 Ti1 99.92(3) 2_655 . ?
Se9 Cs1 Ti1 96.10(3) 3_565 . ?
Se1 Cs1 Ti1 99.72(3) 2_655 . ?
Se8 Cs2 Se8 74.49(3) 4_445 6_455 ?
Se8 Cs2 Se8 74.49(3) 4_445 5 ?
Se8 Cs2 Se8 74.49(3) 6_455 5 ?
Se8 Cs2 Se1 143.36(3) 4_445 7_445 ?
Se8 Cs2 Se1 133.39(3) 6_455 7_445 ?
Se8 Cs2 Se1 89.64(2) 5 7_445 ?
Se8 Cs2 Se1 133.39(3) 4_445 8_545 ?
Se8 Cs2 Se1 89.64(2) 6_455 8_545 ?
Se8 Cs2 Se1 143.36(3) 5 8_545 ?
Se1 Cs2 Se1 77.49(3) 7_445 8_545 ?
Se8 Cs2 Se1 89.64(2) 4_445 9 ?
Se8 Cs2 Se1 143.36(3) 6_455 9 ?
Se8 Cs2 Se1 133.40(3) 5 9 ?
Se1 Cs2 Se1 77.48(3) 7_445 9 ?
Se1 Cs2 Se1 77.48(3) 8_545 9 ?
Se8 Cs2 Se3 87.56(3) 4_445 7_445 ?
Se8 Cs2 Se3 109.99(3) 6_455 7_445 ?
Se8 Cs2 Se3 35.69(2) 5 7_445 ?
Se1 Cs2 Se3 62.49(2) 7_445 7_445 ?
Se1 Cs2 Se3 138.72(3) 8_545 7_445 ?
Se1 Cs2 Se3 101.89(2) 9 7_445 ?
Se8 Cs2 Se3 109.99(3) 4_445 8_545 ?
Se8 Cs2 Se3 35.69(2) 6_455 8_545 ?
Se8 Cs2 Se3 87.56(3) 5 8_545 ?
Se1 Cs2 Se3 101.89(2) 7_445 8_545 ?
Se1 Cs2 Se3 62.49(2) 8_545 8_545 ?
Se1 Cs2 Se3 138.72(3) 9 8_545 ?
Se3 Cs2 Se3 114.478(16) 7_445 8_545 ?
Se8 Cs2 Se3 35.69(2) 4_445 9 ?
Se8 Cs2 Se3 87.56(3) 6_455 9 ?
Se8 Cs2 Se3 110.00(3) 5 9 ?
Se1 Cs2 Se3 138.72(3) 7_445 9 ?
Se1 Cs2 Se3 101.88(2) 8_545 9 ?
Se1 Cs2 Se3 62.49(2) 9 9 ?
Se3 Cs2 Se3 114.476(16) 7_445 9 ?
Se3 Cs2 Se3 114.476(16) 8_545 9 ?
Se8 Cs2 Ba2 135.66(2) 4_445 1_556 ?
Se8 Cs2 Ba2 135.66(2) 6_455 1_556 ?
Se8 Cs2 Ba2 135.66(2) 5 1_556 ?
Se1 Cs2 Ba2 46.272(19) 7_445 1_556 ?
Se1 Cs2 Ba2 46.27(2) 8_545 1_556 ?
Se1 Cs2 Ba2 46.273(19) 9 1_556 ?
Se3 Cs2 Ba2 103.83(2) 7_445 1_556 ?
Se3 Cs2 Ba2 103.83(2) 8_545 1_556 ?
Se3 Cs2 Ba2 103.83(2) 9 1_556 ?
Se8 Cs2 Cs1 159.32(3) 4_445 7_445 ?
Se8 Cs2 Cs1 88.29(2) 6_455 7_445 ?
Se8 Cs2 Cs1 90.13(2) 5 7_445 ?
Se1 Cs2 Cs1 47.44(2) 7_445 7_445 ?
Se1 Cs2 Cs1 55.95(2) 8_545 7_445 ?
Se1 Cs2 Cs1 111.03(3) 9 7_445 ?
Se3 Cs2 Cs1 87.710(18) 7_445 7_445 ?
Se3 Cs2 Cs1 54.522(18) 8_545 7_445 ?
Se3 Cs2 Cs1 157.48(2) 9 7_445 ?
Ba2 Cs2 Cs1 64.967(15) 1_556 7_445 ?
Se8 Cs2 Cs1 90.13(2) 4_445 9 ?
Se8 Cs2 Cs1 159.32(3) 6_455 9 ?
Se8 Cs2 Cs1 88.29(2) 5 9 ?
Se1 Cs2 Cs1 55.95(2) 7_445 9 ?
Se1 Cs2 Cs1 111.03(3) 8_545 9 ?
Se1 Cs2 Cs1 47.44(2) 9 9 ?
Se3 Cs2 Cs1 54.521(18) 7_445 9 ?
Se3 Cs2 Cs1 157.48(2) 8_545 9 ?
Se3 Cs2 Cs1 87.708(18) 9 9 ?
Ba2 Cs2 Cs1 64.967(15) 1_556 9 ?
Cs1 Cs2 Cs1 103.382(18) 7_445 9 ?
Se4 Ba1 Se4 119.146(13) 2_655 1_445 ?
Se4 Ba1 Se4 119.146(13) 2_655 3_565 ?
Se4 Ba1 Se4 119.146(13) 1_445 3_565 ?
Se4 Ba1 Se9 65.73(3) 2_655 4_445 ?
Se4 Ba1 Se9 87.49(4) 1_445 4_445 ?
Se4 Ba1 Se9 132.04(6) 3_565 4_445 ?
Se4 Ba1 Se9 132.04(6) 2_655 6_455 ?
Se4 Ba1 Se9 65.74(3) 1_445 6_455 ?
Se4 Ba1 Se9 87.49(4) 3_565 6_455 ?
Se9 Ba1 Se9 66.99(4) 4_445 6_455 ?
Se4 Ba1 Se9 87.49(4) 2_655 5 ?
Se4 Ba1 Se9 132.04(6) 1_445 5 ?
Se4 Ba1 Se9 65.73(3) 3_565 5 ?
Se9 Ba1 Se9 66.99(4) 4_445 5 ?
Se9 Ba1 Se9 66.99(4) 6_455 5 ?
Se6 Ba2 Se6 101.26(5) 3_565 1_445 ?
Se6 Ba2 Se6 101.26(5) 3_565 2_655 ?
Se6 Ba2 Se6 101.26(5) 1_445 2_655 ?
Se6 Ba2 Se1 72.21(3) 3_565 7_444 ?
Se6 Ba2 Se1 109.21(3) 1_445 7_444 ?
Se6 Ba2 Se1 149.50(4) 2_655 7_444 ?
Se6 Ba2 Se1 149.51(4) 3_565 8_544 ?
Se6 Ba2 Se1 72.21(3) 1_445 8_544 ?
Se6 Ba2 Se1 109.21(3) 2_655 8_544 ?
Se1 Ba2 Se1 81.78(5) 7_444 8_544 ?
Se6 Ba2 Se1 109.21(3) 3_565 9_554 ?
Se6 Ba2 Se1 149.50(4) 1_445 9_554 ?
Se6 Ba2 Se1 72.21(3) 2_655 9_554 ?
Se1 Ba2 Se1 81.78(5) 7_444 9_554 ?
Se1 Ba2 Se1 81.78(5) 8_544 9_554 ?
Se6 Ba2 Cs2 116.79(4) 3_565 1_554 ?
Se6 Ba2 Cs2 116.79(4) 1_445 1_554 ?
Se6 Ba2 Cs2 116.79(4) 2_655 1_554 ?
Se1 Ba2 Cs2 49.10(3) 7_444 1_554 ?
Se1 Ba2 Cs2 49.10(3) 8_544 1_554 ?
Se1 Ba2 Cs2 49.10(3) 9_554 1_554 ?
Se1 Ti1 Se9 103.09(7) . . ?
Se1 Ti1 Se7 100.54(7) . 8_654 ?
Se9 Ti1 Se7 55.88(5) . 8_654 ?
Se1 Ti1 Se5 90.12(7) . . ?
Se9 Ti1 Se5 89.35(7) . . ?
Se7 Ti1 Se5 145.04(9) 8_654 . ?
Se1 Ti1 Se2 98.88(7) . . ?
Se9 Ti1 Se2 137.67(9) . . ?
Se7 Ti1 Se2 151.69(9) 8_654 . ?
Se5 Ti1 Se2 54.66(5) . . ?
Se1 Ti1 Se3 100.41(7) . . ?
Se9 Ti1 Se3 134.18(8) . . ?
Se7 Ti1 Se3 81.53(6) 8_654 . ?
Se5 Ti1 Se3 129.45(8) . . ?
Se2 Ti1 Se3 74.83(6) . . ?
Se1 Ti1 Se6 170.37(9) . . ?
Se9 Ti1 Se6 85.04(6) . . ?
Se7 Ti1 Se6 88.27(6) 8_654 . ?
Se5 Ti1 Se6 84.74(6) . . ?
Se2 Ti1 Se6 71.51(6) . . ?
Se3 Ti1 Se6 76.86(6) . . ?
Se1 Ti1 Cs1 54.15(4) . . ?
Se9 Ti1 Cs1 53.56(4) . . ?
Se7 Ti1 Cs1 56.45(4) 8_654 . ?
Se5 Ti1 Cs1 108.07(6) . . ?
Se2 Ti1 Cs1 150.39(7) . . ?
Se3 Ti1 Cs1 118.15(6) . . ?
Se6 Ti1 Cs1 135.31(6) . . ?
Se1 Ti2 Se4 97.11(7) . . ?
Se1 Ti2 Se6 105.66(8) . 6_565 ?
Se4 Ti2 Se6 54.82(5) . 6_565 ?
Se1 Ti2 Se8 97.58(7) . . ?
Se4 Ti2 Se8 158.52(9) . . ?
Se6 Ti2 Se8 134.35(8) 6_565 . ?
Se1 Ti2 Se3 104.86(7) . 6_565 ?
Se4 Ti2 Se3 135.58(8) . 6_565 ?
Se6 Ti2 Se3 81.98(6) 6_565 6_565 ?
Se8 Ti2 Se3 53.98(5) . 6_565 ?
Se1 Ti2 Se5 87.96(6) . . ?
Se4 Ti2 Se5 84.16(7) . . ?
Se6 Ti2 Se5 137.60(8) 6_565 . ?
Se8 Ti2 Se5 80.80(6) . . ?
Se3 Ti2 Se5 133.89(8) 6_565 . ?
Se1 Ti2 Se7 164.85(9) . . ?
Se4 Ti2 Se7 89.81(7) . . ?
Se6 Ti2 Se7 89.34(6) 6_565 . ?
Se8 Ti2 Se7 72.44(6) . . ?
Se3 Ti2 Se7 78.84(6) 6_565 . ?
Se5 Ti2 Se7 79.33(6) . . ?
Ti1 Se1 Ti2 91.88(7) . . ?
Ti1 Se1 Ba2 173.70(6) . 4 ?
Ti2 Se1 Ba2 85.45(6) . 4 ?
Ti1 Se1 Cs1 91.89(5) . . ?
Ti2 Se1 Cs1 102.14(5) . . ?
Ba2 Se1 Cs1 94.25(3) 4 . ?
Ti1 Se1 Cs2 97.36(5) . 4_554 ?
Ti2 Se1 Cs2 168.32(6) . 4_554 ?
Ba2 Se1 Cs2 84.63(4) 4 4_554 ?
Cs1 Se1 Cs2 84.74(3) . 4_554 ?
Ti1 Se1 Cs1 89.12(5) . 3_665 ?
Ti2 Se1 Cs1 95.64(5) . 3_665 ?
Ba2 Se1 Cs1 85.47(2) 4 3_665 ?
Cs1 Se1 Cs1 162.15(3) . 3_665 ?
Cs2 Se1 Cs1 77.46(2) 4_554 3_665 ?
Se5 Se2 Ti1 61.93(5) . . ?
Se5 Se2 Cs1 120.47(5) . 3_665 ?
Ti1 Se2 Cs1 98.79(5) . 3_665 ?
Se8 Se3 Ti2 61.93(5) 8_654 8_654 ?
Se8 Se3 Ti1 109.84(6) 8_654 . ?
Ti2 Se3 Ti1 80.33(6) 8_654 . ?
Se8 Se3 Cs2 63.81(4) 8_654 4_554 ?
Ti2 Se3 Cs2 115.21(5) 8_654 4_554 ?
Ti1 Se3 Cs2 87.23(5) . 4_554 ?
Se8 Se3 Cs1 132.98(5) 8_654 3_665 ?
Ti2 Se3 Cs1 163.81(5) 8_654 3_665 ?
Ti1 Se3 Cs1 87.24(5) . 3_665 ?
Cs2 Se3 Cs1 74.15(2) 4_554 3_665 ?
Se6 Se4 Ti2 63.09(6) 6_565 . ?
Se6 Se4 Ba1 127.52(6) 6_565 1_665 ?
Ti2 Se4 Ba1 104.65(6) . 1_665 ?
Se6 Se4 Cs1 115.58(6) 6_565 3_665 ?
Ti2 Se4 Cs1 109.51(6) . 3_665 ?
Ba1 Se4 Cs1 116.44(5) 1_665 3_665 ?
Se2 Se5 Ti1 63.40(5) . . ?
Se2 Se5 Ti2 107.49(6) . . ?
Ti1 Se5 Ti2 88.33(7) . . ?
Se2 Se5 Cs1 118.02(5) . 2_665 ?
Ti1 Se5 Cs1 103.79(5) . 2_665 ?
Ti2 Se5 Cs1 133.66(6) . 2_665 ?
Se4 Se6 Ti2 62.09(6) 8_654 8_654 ?
Se4 Se6 Ti1 112.81(7) 8_654 . ?
Ti2 Se6 Ti1 79.22(6) 8_654 . ?
Se4 Se6 Ba2 109.98(6) 8_654 1_665 ?
Ti2 Se6 Ba2 87.94(6) 8_654 1_665 ?
Ti1 Se6 Ba2 121.73(6) . 1_665 ?
Se4 Se6 Cs1 89.41(4) 8_654 2_665 ?
Ti2 Se6 Cs1 142.59(6) 8_654 2_665 ?
Ti1 Se6 Cs1 91.74(5) . 2_665 ?
Ba2 Se6 Cs1 126.42(4) 1_665 2_665 ?
Se9 Se7 Ti1 61.72(6) 6_565 6_565 ?
Se9 Se7 Ti2 109.73(6) 6_565 . ?
Ti1 Se7 Ti2 80.94(6) 6_565 . ?
Se9 Se7 Cs1 68.33(4) 6_565 6_565 ?
Ti1 Se7 Cs1 89.18(5) 6_565 6_565 ?
Ti2 Se7 Cs1 169.35(5) . 6_565 ?
Se3 Se8 Ti2 64.09(5) 6_565 . ?
Se3 Se8 Cs2 80.50(4) 6_565 7_554 ?
Ti2 Se8 Cs2 129.64(5) . 7_554 ?
Se3 Se8 Cs1 85.63(4) 6_565 . ?
Ti2 Se8 Cs1 93.88(5) . . ?
Cs2 Se8 Cs1 119.00(3) 7_554 . ?
Se7 Se9 Ti1 62.39(6) 8_654 . ?
Se7 Se9 Cs1 74.16(4) 8_654 . ?
Ti1 Se9 Cs1 92.34(5) . . ?
Se7 Se9 Ba1 76.25(4) 8_654 7_554 ?
Ti1 Se9 Ba1 128.02(6) . 7_554 ?
Cs1 Se9 Ba1 105.82(3) . 7_554 ?
Se7 Se9 Cs1 135.52(5) 8_654 2_665 ?
Ti1 Se9 Cs1 93.23(5) . 2_665 ?
Cs1 Se9 Cs1 147.80(4) . 2_665 ?
Ba1 Se9 Cs1 95.46(3) 7_554 2_665 ?
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 Se9 3.6057(15) . ?
Cs1 Se1 3.6320(14) . ?
Cs1 Se4 3.6360(14) 2_655 ?
Cs1 Se2 3.7087(14) 2_655 ?
Cs1 Se5 3.7172(14) 3_565 ?
Cs1 Se7 3.7326(13) 8_654 ?
Cs1 Se8 3.9209(15) . ?
Cs1 Se6 4.0402(13) 3_565 ?
Cs1 Se3 4.1568(13) 2_655 ?
Cs1 Se9 4.1600(16) 3_565 ?
Cs1 Se1 4.1683(14) 2_655 ?
Cs1 Ti1 4.478(2) . ?
Cs2 Se8 3.6257(13) 4_445 ?
Cs2 Se8 3.6257(13) 6_455 ?
Cs2 Se8 3.6258(13) 5 ?
Cs2 Se1 3.6545(12) 7_445 ?
Cs2 Se1 3.6545(12) 8_545 ?
Cs2 Se1 3.6545(12) 9 ?
Cs2 Se3 3.9853(12) 7_445 ?
Cs2 Se3 3.9853(12) 8_545 ?
Cs2 Se3 3.9854(12) 9 ?
Cs2 Ba2 4.814(3) 1_556 ?
Cs2 Cs1 4.9104(10) 7_445 ?
Cs2 Cs1 4.9105(10) 9 ?
Ba1 Se4 3.3492(14) 2_655 ?
Ba1 Se4 3.3492(14) 1_445 ?
Ba1 Se4 3.3492(14) 3_565 ?
Ba1 Se9 3.6662(19) 4_445 ?
Ba1 Se9 3.6662(19) 6_455 ?
Ba1 Se9 3.6663(19) 5 ?
Ba2 Se6 3.3524(16) 3_565 ?
Ba2 Se6 3.3524(16) 1_445 ?
Ba2 Se6 3.3524(16) 2_655 ?
Ba2 Se1 3.4938(18) 7_444 ?
Ba2 Se1 3.4938(18) 8_544 ?
Ba2 Se1 3.4939(18) 9_554 ?
Ba2 Cs2 4.814(3) 1_554 ?
Ti1 Se1 2.503(2) . ?
Ti1 Se9 2.513(2) . ?
Ti1 Se7 2.529(2) 8_654 ?
Ti1 Se5 2.544(2) . ?
Ti1 Se2 2.578(2) . ?
Ti1 Se3 2.666(2) . ?
Ti1 Se6 2.791(2) . ?
Ti2 Se1 2.514(2) . ?
Ti2 Se4 2.528(2) . ?
Ti2 Se6 2.551(2) 6_565 ?
Ti2 Se8 2.572(2) . ?
Ti2 Se3 2.622(2) 6_565 ?
Ti2 Se5 2.630(2) . ?
Ti2 Se7 2.722(2) . ?
Se1 Ba2 3.4938(18) 4 ?
Se1 Cs2 3.6545(12) 4_554 ?
Se1 Cs1 4.1683(14) 3_665 ?
Se2 Se5 2.3517(15) . ?
Se2 Cs1 3.7087(14) 3_665 ?
Se3 Se8 2.3572(15) 8_654 ?
Se3 Ti2 2.621(2) 8_654 ?
Se3 Cs2 3.9853(12) 4_554 ?
Se3 Cs1 4.1568(13) 3_665 ?
Se4 Se6 2.3382(17) 6_565 ?
Se4 Ba1 3.3492(14) 1_665 ?
Se4 Cs1 3.6360(14) 3_665 ?
Se5 Cs1 3.7172(14) 2_665 ?
Se6 Se4 2.3381(17) 8_654 ?
Se6 Ti2 2.551(2) 8_654 ?
Se6 Ba2 3.3524(16) 1_665 ?
Se6 Cs1 4.0402(14) 2_665 ?
Se7 Se9 2.3622(16) 6_565 ?
Se7 Ti1 2.529(2) 6_565 ?
Se7 Cs1 3.7326(13) 6_565 ?
Se8 Se3 2.3572(15) 6_565 ?
Se8 Cs2 3.6257(13) 7_554 ?
Se9 Se7 2.3623(16) 8_654 ?
Se9 Ba1 3.6662(19) 7_554 ?
Se9 Cs1 4.1600(16) 2_665 ?
