#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316790.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_4316790
loop_
_publ_author_name
'Sandy L. Nguyen'
'Joon I. Jang'
'John B. Ketterson'
'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
Northwestern University
Department of Chemistry
2145 Sheridan Rd.
Evanston, IL 60208
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Mercouri Kanatzidis'
_publ_section_title
;
 (Ag2TeS3)2.A2S6 (A = Rb, Cs): Layers of Silver Thiotellurite Intergrown
 with Alkali-Metal Polysulfides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9098
_journal_page_last               9100
_journal_paper_doi               10.1021/ic1011346
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ag2 Cs S6 Te'
_chemical_formula_sum            'Ag2 Cs S6 Te'
_chemical_formula_weight         668.61
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-08-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   19.410(3)
_cell_length_b                   19.410(3)
_cell_length_c                   14.829(3)
_cell_measurement_reflns_used    28441
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.36
_cell_measurement_theta_min      6.66
_cell_volume                     4838.3(14)
_computing_cell_refinement       'Stoe X-Area 1.52'
_computing_data_collection       'Stoe X-Area 1.52'
_computing_data_reduction        'Stoe X-Area 1.52'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'CIFTool 1.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'Ω scan'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35030
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    10.734
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.7187
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red32'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal rod'
_exptl_crystal_F_000             5346
_exptl_crystal_size_max          0.0294
_exptl_crystal_size_mid          0.0231
_exptl_crystal_size_min          0.0170
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.904
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(7)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0754
_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 w=1/[σ²(Fo²)+(0.0310P)²+149.7943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                3734
_reflns_number_total             4298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011346_si_002.cif
_cod_data_source_block           1133-3
_cod_database_code               4316790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.83356(9) 0.89679(11) 0.0307(4) Uani 1 2 d S . .
Cs2 Cs 0.50048(6) 0.83332(6) 0.89285(8) 0.0269(2) Uani 1 1 d . . .
Te1 Te 0.33371(8) 0.0000 0.16948(13) 0.0284(4) Uani 1 2 d S . .
Te2 Te 0.0000 0.0000 0.1272(2) 0.0195(5) Uani 1 6 d SU . .
Te3 Te 0.6667 0.3333 0.1488(3) 0.0537(8) Uani 1 3 d S . .
Te4 Te 0.66711(8) 0.0000 0.11841(10) 0.0205(4) Uani 1 2 d S . .
Ag1 Ag 0.55286(11) 0.11084(8) 0.14101(11) 0.0355(4) Uani 1 1 d . . .
Ag2 Ag 0.22318(10) 0.11413(12) 0.14715(12) 0.0413(4) Uani 1 1 d . . .
Ag3 Ag 0.44393(11) 0.22095(13) 0.14304(14) 0.0472(5) Uani 1 1 d . . .
S1 S 0.3339(2) 0.1064(2) 0.2415(3) 0.0167(7) Uani 1 1 d . . .
S2 S 0.6670(2) 0.1876(2) 0.5248(3) 0.0234(7) Uani 1 1 d . . .
S3 S 0.6672(2) 0.8958(3) 0.0437(4) 0.0331(11) Uani 1 1 d . . .
S4 S 0.6655(2) 0.2240(2) 0.2313(3) 0.0249(8) Uani 1 1 d . . .
S5 S 0.1349(6) 0.1349(6) 0.2583(6) 0.064(3) Uani 1 2 d S . .
S6 S 0.4445(2) 0.0000 0.2395(4) 0.0143(9) Uani 1 2 d S . .
S7 S 0.5581(4) 0.0000 0.0436(5) 0.0371(15) Uani 1 2 d S . .
S8 S 0.1185(5) 0.0000 0.0491(6) 0.052(2) Uani 1 2 d SU . .
S9 S 0.7233(4) 0.1115(4) 0.3627(6) 0.0271(12) Uani 0.574(9) 1 d PU A 1
S10 S 0.2796(5) 0.2203(6) 0.4179(10) 0.0397(17) Uani 0.470(10) 1 d PU . 1
S11 S 0.6265(9) 0.0831(11) 0.4413(10) 0.058(2) Uani 0.400(11) 1 d PU . 1
S9' S 0.7039(6) 0.1271(5) 0.4423(7) 0.0271(12) Uani 0.426(9) 1 d PU A 2
S10' S 0.2443(5) 0.2068(5) 0.3461(8) 0.0397(17) Uani 0.530(10) 1 d PU . 2
S11' S 0.6222(6) 0.0747(7) 0.3471(7) 0.058(2) Uani 0.600(11) 1 d PU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Te Te -0.5308 1.6751 '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
S3 Cs1 S3 58.82(18) 2_666 10_456 ?
S3 Cs1 S10' 133.54(19) 2_666 7_565 ?
S3 Cs1 S10' 74.82(19) 10_456 7_565 ?
S3 Cs1 S10' 74.82(19) 2_666 5_565 ?
S3 Cs1 S10' 133.54(19) 10_456 5_565 ?
S10' Cs1 S10' 151.0(4) 7_565 5_565 ?
S3 Cs1 S5 170.3(2) 2_666 4_565 ?
S3 Cs1 S5 111.7(2) 10_456 4_565 ?
S10' Cs1 S5 36.9(3) 7_565 4_565 ?
S10' Cs1 S5 114.5(3) 5_565 4_565 ?
S3 Cs1 S5 111.7(2) 2_666 5_565 ?
S3 Cs1 S5 170.3(2) 10_456 5_565 ?
S10' Cs1 S5 114.5(3) 7_565 5_565 ?
S10' Cs1 S5 36.9(3) 5_565 5_565 ?
S5 Cs1 S5 77.8(4) 4_565 5_565 ?
S3 Cs1 S8 73.11(14) 2_666 1_566 ?
S3 Cs1 S8 104.12(15) 10_456 1_566 ?
S10' Cs1 S8 125.3(2) 7_565 1_566 ?
S10' Cs1 S8 61.6(2) 5_565 1_566 ?
S5 Cs1 S8 112.94(19) 4_565 1_566 ?
S5 Cs1 S8 72.95(18) 5_565 1_566 ?
S3 Cs1 S8 104.12(15) 2_666 3_566 ?
S3 Cs1 S8 73.11(14) 10_456 3_566 ?
S10' Cs1 S8 61.6(2) 7_565 3_566 ?
S10' Cs1 S8 125.3(2) 5_565 3_566 ?
S5 Cs1 S8 72.95(18) 4_565 3_566 ?
S5 Cs1 S8 112.94(19) 5_565 3_566 ?
S8 Cs1 S8 65.9(3) 1_566 3_566 ?
S3 Cs1 S1 104.33(9) 2_666 7_565 ?
S3 Cs1 S1 76.58(11) 10_456 7_565 ?
S10' Cs1 S1 58.62(17) 7_565 7_565 ?
S10' Cs1 S1 115.14(19) 5_565 7_565 ?
S5 Cs1 S1 70.01(14) 4_565 7_565 ?
S5 Cs1 S1 105.73(15) 5_565 7_565 ?
S8 Cs1 S1 176.11(18) 1_566 7_565 ?
S8 Cs1 S1 117.79(17) 3_566 7_565 ?
S3 Cs1 S1 76.57(10) 2_666 5_565 ?
S3 Cs1 S1 104.32(9) 10_456 5_565 ?
S10' Cs1 S1 115.14(19) 7_565 5_565 ?
S10' Cs1 S1 58.62(17) 5_565 5_565 ?
S5 Cs1 S1 105.73(15) 4_565 5_565 ?
S5 Cs1 S1 70.01(14) 5_565 5_565 ?
S8 Cs1 S1 117.79(17) 1_566 5_565 ?
S8 Cs1 S1 176.11(18) 3_566 5_565 ?
S1 Cs1 S1 58.46(11) 7_565 5_565 ?
S3 Cs1 S10 56.6(2) 2_666 5_565 ?
S3 Cs1 S10 115.3(2) 10_456 5_565 ?
S10' Cs1 S10 169.8(3) 7_565 5_565 ?
S10' Cs1 S10 19.1(3) 5_565 5_565 ?
S5 Cs1 S10 133.0(3) 4_565 5_565 ?
S5 Cs1 S10 55.3(3) 5_565 5_565 ?
S8 Cs1 S10 54.2(2) 1_566 5_565 ?
S8 Cs1 S10 120.0(3) 3_566 5_565 ?
S1 Cs1 S10 122.0(2) 7_565 5_565 ?
S1 Cs1 S10 63.7(2) 5_565 5_565 ?
S3 Cs1 S10 115.3(2) 2_666 7_565 ?
S3 Cs1 S10 56.6(2) 10_456 7_565 ?
S10' Cs1 S10 19.1(3) 7_565 7_565 ?
S10' Cs1 S10 169.8(3) 5_565 7_565 ?
S5 Cs1 S10 55.3(3) 4_565 7_565 ?
S5 Cs1 S10 133.0(3) 5_565 7_565 ?
S8 Cs1 S10 120.0(3) 1_566 7_565 ?
S8 Cs1 S10 54.2(3) 3_566 7_565 ?
S1 Cs1 S10 63.7(2) 7_565 7_565 ?
S1 Cs1 S10 122.0(2) 5_565 7_565 ?
S10 Cs1 S10 170.2(5) 5_565 7_565 ?
S9' Cs2 S1 74.92(17) 6 4_665 ?
S9' Cs2 S3 59.4(2) 6 1_556 ?
S1 Cs2 S3 76.84(10) 4_665 1_556 ?
S9' Cs2 S2 33.23(17) 6 6 ?
S1 Cs2 S2 108.13(8) 4_665 6 ?
S3 Cs2 S2 69.33(10) 1_556 6 ?
S9' Cs2 S7 116.8(2) 6 1_566 ?
S1 Cs2 S7 105.55(9) 4_665 1_566 ?
S3 Cs2 S7 59.51(16) 1_556 1_566 ?
S2 Cs2 S7 108.06(14) 6 1_566 ?
S9' Cs2 S11 152.2(3) 6 4_665 ?
S1 Cs2 S11 132.2(2) 4_665 4_665 ?
S3 Cs2 S11 114.9(3) 1_556 4_665 ?
S2 Cs2 S11 119.4(2) 6 4_665 ?
S7 Cs2 S11 56.9(3) 1_566 4_665 ?
S9' Cs2 S2 118.18(18) 6 4_665 ?
S1 Cs2 S2 166.80(8) 4_665 4_665 ?
S3 Cs2 S2 107.77(12) 1_556 4_665 ?
S2 Cs2 S2 85.02(11) 6 4_665 ?
S7 Cs2 S2 68.11(12) 1_566 4_665 ?
S11 Cs2 S2 34.6(2) 4_665 4_665 ?
S9' Cs2 S6 135.29(18) 6 4_665 ?
S1 Cs2 S6 60.39(10) 4_665 4_665 ?
S3 Cs2 S6 105.81(8) 1_556 4_665 ?
S2 Cs2 S6 168.51(10) 6 4_665 ?
S7 Cs2 S6 76.69(13) 1_566 4_665 ?
S11 Cs2 S6 72.0(2) 4_665 4_665 ?
S2 Cs2 S6 106.46(9) 4_665 4_665 ?
S9' Cs2 S11' 167.0(2) 6 4_665 ?
S1 Cs2 S11' 114.59(14) 4_665 4_665 ?
S3 Cs2 S11' 129.8(2) 1_556 4_665 ?
S2 Cs2 S11' 136.02(15) 6 4_665 ?
S7 Cs2 S11' 70.5(2) 1_566 4_665 ?
S11 Cs2 S11' 22.1(3) 4_665 4_665 ?
S2 Cs2 S11' 52.79(14) 4_665 4_665 ?
S6 Cs2 S11' 55.21(15) 4_665 4_665 ?
S9' Cs2 S4 121.7(2) 6 4_665 ?
S1 Cs2 S4 101.25(10) 4_665 4_665 ?
S3 Cs2 S4 177.60(11) 1_556 4_665 ?
S2 Cs2 S4 112.81(9) 6 4_665 ?
S7 Cs2 S4 120.02(14) 1_566 4_665 ?
S11 Cs2 S4 65.2(3) 4_665 4_665 ?
S2 Cs2 S4 73.76(9) 4_665 4_665 ?
S6 Cs2 S4 71.88(10) 4_665 4_665 ?
S11' Cs2 S4 49.6(2) 4_665 4_665 ?
S9' Cs2 S4 64.66(19) 6 6 ?
S1 Cs2 S4 73.60(9) 4_665 6 ?
S3 Cs2 S4 121.53(10) 1_556 6 ?
S2 Cs2 S4 73.74(10) 6 6 ?
S7 Cs2 S4 178.19(13) 1_566 6 ?
S11 Cs2 S4 122.4(3) 4_665 6 ?
S2 Cs2 S4 112.39(9) 4_665 6 ?
S6 Cs2 S4 101.52(11) 4_665 6 ?
S11' Cs2 S4 108.3(2) 4_665 6 ?
S4 Cs2 S4 58.87(11) 4_665 6 ?
S9' Cs2 S9 20.6(2) 6 6 ?
S1 Cs2 S9 55.65(12) 4_665 6 ?
S3 Cs2 S9 65.78(16) 1_556 6 ?
S2 Cs2 S9 52.87(12) 6 6 ?
S7 Cs2 S9 125.09(18) 1_566 6 ?
S11 Cs2 S9 172.0(2) 4_665 6 ?
S2 Cs2 S9 137.54(13) 4_665 6 ?
S6 Cs2 S9 115.74(13) 4_665 6 ?
S11' Cs2 S9 162.0(2) 4_665 6 ?
S4 Cs2 S9 114.44(15) 4_665 6 ?
S4 Cs2 S9 55.83(14) 6 6 ?
S1 Te1 S1 100.7(2) 11 . ?
S1 Te1 S6 101.47(14) 11 . ?
S1 Te1 S6 101.47(14) . . ?
S8 Te2 S8 101.3(2) . 3 ?
S8 Te2 S8 101.3(2) . 2 ?
S8 Te2 S8 101.3(2) 3 2 ?
S4 Te3 S4 97.10(18) . 2_655 ?
S4 Te3 S4 97.10(18) . 3_665 ?
S4 Te3 S4 97.10(18) 2_655 3_665 ?
S3 Te4 S3 98.8(2) 1_545 11_665 ?
S3 Te4 S7 99.56(18) 1_545 . ?
S3 Te4 S7 99.56(18) 11_665 . ?
S2 Ag1 S4 101.85(12) 8_654 . ?
S2 Ag1 S6 122.22(15) 8_654 . ?
S4 Ag1 S6 114.12(17) . . ?
S2 Ag1 S7 103.1(2) 8_654 . ?
S4 Ag1 S7 128.30(19) . . ?
S6 Ag1 S7 88.72(15) . . ?
S2 Ag1 Cs2 60.27(10) 8_654 11_664 ?
S4 Ag1 Cs2 97.08(11) . 11_664 ?
S6 Ag1 Cs2 145.66(11) . 11_664 ?
S7 Ag1 Cs2 59.57(13) . 11_664 ?
S2 Ag1 Cs2 106.76(11) 8_654 4_664 ?
S4 Ag1 Cs2 61.71(11) . 4_664 ?
S6 Ag1 Cs2 60.26(10) . 4_664 ?
S7 Ag1 Cs2 145.16(15) . 4_664 ?
Cs2 Ag1 Cs2 153.85(4) 11_664 4_664 ?
S5 Ag2 S8 101.4(4) . . ?
S5 Ag2 S1 107.3(2) . . ?
S8 Ag2 S1 124.5(2) . . ?
S5 Ag2 S3 124.1(3) . 12_655 ?
S8 Ag2 S3 110.5(2) . 12_655 ?
S1 Ag2 S3 91.09(13) . 12_655 ?
S5 Ag2 Cs1 104.99(18) . 2_664 ?
S8 Ag2 Cs1 60.86(13) . 2_664 ?
S1 Ag2 Cs1 144.67(11) . 2_664 ?
S3 Ag2 Cs1 58.56(11) 12_655 2_664 ?
S5 Ag2 Cs1 59.36(14) . 6_654 ?
S8 Ag2 Cs1 99.15(16) . 6_654 ?
S1 Ag2 Cs1 60.25(10) . 6_654 ?
S3 Ag2 Cs1 147.51(12) 12_655 6_654 ?
Cs1 Ag2 Cs1 153.43(6) 2_664 6_654 ?
S4 Ag3 S2 101.57(13) 3_665 8_654 ?
S4 Ag3 S1 115.57(16) 3_665 . ?
S2 Ag3 S1 119.50(14) 8_654 . ?
S4 Ag3 S3 127.44(16) 3_665 12_655 ?
S2 Ag3 S3 102.79(18) 8_654 12_655 ?
S1 Ag3 S3 90.91(14) . 12_655 ?
S4 Ag3 Cs2 62.55(10) 3_665 4_664 ?
S2 Ag3 Cs2 106.71(11) 8_654 4_664 ?
S1 Ag3 Cs2 59.46(10) . 4_664 ?
S3 Ag3 Cs2 145.74(13) 12_655 4_664 ?
S4 Ag3 Cs2 96.83(11) 3_665 12_654 ?
S2 Ag3 Cs2 59.58(11) 8_654 12_654 ?
S1 Ag3 Cs2 145.81(11) . 12_654 ?
S3 Ag3 Cs2 59.07(12) 12_655 12_654 ?
Cs2 Ag3 Cs2 153.97(5) 4_664 12_654 ?
Te1 S1 Ag3 97.83(15) . . ?
Te1 S1 Ag2 99.67(16) . . ?
Ag3 S1 Ag2 89.89(14) . . ?
Te1 S1 Cs2 100.33(12) . 4_664 ?
Ag3 S1 Cs2 81.68(10) . 4_664 ?
Ag2 S1 Cs2 159.16(13) . 4_664 ?
Te1 S1 Cs1 100.43(12) . 6_654 ?
Ag3 S1 Cs1 160.77(13) . 6_654 ?
Ag2 S1 Cs1 81.18(10) . 6_654 ?
Cs2 S1 Cs1 100.81(11) 4_664 6_654 ?
S9' S2 S11 36.0(5) . . ?
S9' S2 Ag1 119.5(3) . 8_655 ?
S11 S2 Ag1 91.8(5) . 8_655 ?
S9' S2 Ag3 93.8(3) . 8_655 ?
S11 S2 Ag3 119.4(4) . 8_655 ?
Ag1 S2 Ag3 91.60(18) 8_655 8_655 ?
S9' S2 Cs2 72.1(3) . 5_554 ?
S11 S2 Cs2 100.7(5) . 5_554 ?
Ag1 S2 Cs2 167.45(14) 8_655 5_554 ?
Ag3 S2 Cs2 82.42(10) 8_655 5_554 ?
S9' S2 Cs2 99.4(3) . 4_664 ?
S11 S2 Cs2 72.6(4) . 4_664 ?
Ag1 S2 Cs2 82.21(10) 8_655 4_664 ?
Ag3 S2 Cs2 166.80(14) 8_655 4_664 ?
Cs2 S2 Cs2 101.28(12) 5_554 4_664 ?
Te4 S3 Ag2 96.0(2) 1_565 12_665 ?
Te4 S3 Ag3 97.88(19) 1_565 12_665 ?
Ag2 S3 Ag3 88.09(17) 12_665 12_665 ?
Te4 S3 Cs1 101.14(15) 1_565 3_564 ?
Ag2 S3 Cs1 81.91(12) 12_665 3_564 ?
Ag3 S3 Cs1 159.31(19) 12_665 3_564 ?
Te4 S3 Cs2 101.44(15) 1_565 1_554 ?
Ag2 S3 Cs2 160.67(19) 12_665 1_554 ?
Ag3 S3 Cs2 81.42(12) 12_665 1_554 ?
Cs1 S3 Cs2 102.55(14) 3_564 1_554 ?
Te3 S4 Ag1 96.66(16) . . ?
Te3 S4 Ag3 96.69(16) . 2_655 ?
Ag1 S4 Ag3 95.47(16) . 2_655 ?
Te3 S4 Cs2 102.28(13) . 4_664 ?
Ag1 S4 Cs2 80.77(10) . 4_664 ?
Ag3 S4 Cs2 160.95(15) 2_655 4_664 ?
Te3 S4 Cs2 101.73(13) . 5_554 ?
Ag1 S4 Cs2 161.41(14) . 5_554 ?
Ag3 S4 Cs2 79.77(10) 2_655 5_554 ?
Cs2 S4 Cs2 97.83(12) 4_664 5_554 ?
S10' S5 S10' 32.1(5) . 10 ?
S10' S5 Ag2 88.4(4) . . ?
S10' S5 Ag2 111.7(5) 10 . ?
S10' S5 Ag2 111.7(5) . 10 ?
S10' S5 Ag2 88.4(4) 10 10 ?
Ag2 S5 Ag2 91.9(3) . 10 ?
S10' S5 Cs1 96.0(4) . 4_564 ?
S10' S5 Cs1 71.1(3) 10 4_564 ?
Ag2 S5 Cs1 174.4(3) . 4_564 ?
Ag2 S5 Cs1 83.23(7) 10 4_564 ?
S10' S5 Cs1 71.1(3) . 6_654 ?
S10' S5 Cs1 96.0(4) 10 6_654 ?
Ag2 S5 Cs1 83.23(7) . 6_654 ?
Ag2 S5 Cs1 174.4(3) 10 6_654 ?
Cs1 S5 Cs1 101.5(2) 4_564 6_654 ?
Te1 S6 Ag1 96.46(16) . 11 ?
Te1 S6 Ag1 96.46(16) . . ?
Ag1 S6 Ag1 92.41(19) 11 . ?
Te1 S6 Cs2 97.79(11) . 4_664 ?
Ag1 S6 Cs2 165.15(16) 11 4_664 ?
Ag1 S6 Cs2 81.86(5) . 4_664 ?
Te1 S6 Cs2 97.79(11) . 8_544 ?
Ag1 S6 Cs2 81.86(5) 11 8_544 ?
Ag1 S6 Cs2 165.15(16) . 8_544 ?
Cs2 S6 Cs2 100.29(14) 4_664 8_544 ?
Te4 S7 Ag1 98.1(2) . . ?
Te4 S7 Ag1 98.1(2) . 11 ?
Ag1 S7 Ag1 90.0(2) . 11 ?
Te4 S7 Cs2 99.47(17) . 1_544 ?
Ag1 S7 Cs2 161.4(3) . 1_544 ?
Ag1 S7 Cs2 81.54(6) 11 1_544 ?
Te4 S7 Cs2 99.47(17) . 11_664 ?
Ag1 S7 Cs2 81.54(6) . 11_664 ?
Ag1 S7 Cs2 161.4(3) 11 11_664 ?
Cs2 S7 Cs2 101.5(2) 1_544 11_664 ?
Te2 S8 Ag2 93.8(3) . . ?
Te2 S8 Ag2 93.8(3) . 11 ?
Ag2 S8 Ag2 96.1(3) . 11 ?
Te2 S8 Cs1 96.4(2) . 1_544 ?
Ag2 S8 Cs1 169.6(4) . 1_544 ?
Ag2 S8 Cs1 81.16(7) 11 1_544 ?
Te2 S8 Cs1 96.4(2) . 2_664 ?
Ag2 S8 Cs1 81.16(7) . 2_664 ?
Ag2 S8 Cs1 169.6(4) 11 2_664 ?
Cs1 S8 Cs1 99.72(19) 1_544 2_664 ?
S10 S9 S11 107.1(6) 2_655 . ?
S10 S9 Cs2 112.9(4) 2_655 5_554 ?
S11 S9 Cs2 99.3(5) . 5_554 ?
S10 S10 S9 116.0(4) 10 3_665 ?
S10 S10 Cs1 118.97(14) 10 6_654 ?
S9 S10 Cs1 116.8(5) 3_665 6_654 ?
S9 S11 S2 102.7(8) . . ?
S9 S11 Cs2 120.3(7) . 4_664 ?
S2 S11 Cs2 72.8(4) . 4_664 ?
S11' S9' S2 107.4(6) . . ?
S11' S9' Cs2 111.2(5) . 5_554 ?
S2 S9' Cs2 74.6(3) . 5_554 ?
S10' S10' S5 74.0(2) 10 . ?
S10' S10' Cs1 127.13(13) 10 6_654 ?
S5 S10' Cs1 72.1(3) . 6_654 ?
S9' S11' S11' 116.4(5) . 11 ?
S9' S11' Cs2 99.5(4) . 4_664 ?
S11' S11' Cs2 114.81(19) 11 4_664 ?
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 S3 3.568(5) 2_666 ?
Cs1 S3 3.568(5) 10_456 ?
Cs1 S10' 3.592(10) 7_565 ?
Cs1 S10' 3.592(10) 5_565 ?
Cs1 S5 3.613(5) 4_565 ?
Cs1 S5 3.613(5) 5_565 ?
Cs1 S8 3.660(5) 1_566 ?
Cs1 S8 3.660(5) 3_566 ?
Cs1 S1 3.663(4) 7_565 ?
Cs1 S1 3.664(4) 5_565 ?
Cs1 S10 3.716(10) 5_565 ?
Cs1 S10 3.716(10) 7_565 ?
Cs2 S9' 3.572(9) 6 ?
Cs2 S1 3.603(4) 4_665 ?
Cs2 S3 3.609(5) 1_556 ?
Cs2 S2 3.619(4) 6 ?
Cs2 S7 3.619(5) 1_566 ?
Cs2 S11 3.635(14) 4_665 ?
Cs2 S2 3.639(4) 4_665 ?
Cs2 S6 3.650(4) 4_665 ?
Cs2 S11' 3.684(9) 4_665 ?
Cs2 S4 3.712(4) 4_665 ?
Cs2 S4 3.733(4) 6 ?
Cs2 S9 3.747(6) 6 ?
Te1 S1 2.324(4) 11 ?
Te1 S1 2.324(4) . ?
Te1 S6 2.387(5) . ?
Te2 S8 2.575(11) . ?
Te2 S8 2.575(11) 3 ?
Te2 S8 2.575(11) 2 ?
Te3 S4 2.441(4) . ?
Te3 S4 2.441(4) 2_655 ?
Te3 S4 2.441(4) 3_665 ?
Te4 S3 2.308(6) 1_545 ?
Te4 S3 2.308(6) 11_665 ?
Te4 S7 2.389(8) . ?
Ag1 S2 2.552(4) 8_654 ?
Ag1 S4 2.568(4) . ?
Ag1 S6 2.581(4) . ?
Ag1 S7 2.635(6) . ?
Ag2 S5 2.551(6) . ?
Ag2 S8 2.579(5) . ?
Ag2 S1 2.630(4) . ?
Ag2 S3 2.662(5) 12_655 ?
Ag3 S4 2.570(5) 3_665 ?
Ag3 S2 2.583(5) 8_654 ?
Ag3 S1 2.624(4) . ?
Ag3 S3 2.677(5) 12_655 ?
S1 Cs2 3.603(4) 4_664 ?
S1 Cs1 3.663(4) 6_654 ?
S2 Ag1 2.553(4) 8_655 ?
S2 Ag3 2.583(5) 8_655 ?
S2 Cs2 3.619(4) 5_554 ?
S2 Cs2 3.639(4) 4_664 ?
S3 Te4 2.308(6) 1_565 ?
S3 Ag2 2.662(5) 12_665 ?
S3 Ag3 2.677(5) 12_665 ?
S3 Cs1 3.568(5) 3_564 ?
S3 Cs2 3.609(5) 1_554 ?
S4 Ag3 2.570(5) 2_655 ?
S4 Cs2 3.712(4) 4_664 ?
S4 Cs2 3.732(4) 5_554 ?
S5 Ag2 2.551(6) 10 ?
S5 Cs1 3.613(5) 4_564 ?
S5 Cs1 3.613(5) 6_654 ?
S6 Ag1 2.581(4) 11 ?
S6 Cs2 3.650(4) 4_664 ?
S6 Cs2 3.650(4) 8_544 ?
S7 Ag1 2.635(6) 11 ?
S7 Cs2 3.619(5) 1_544 ?
S7 Cs2 3.619(5) 11_664 ?
S8 Ag2 2.579(5) 11 ?
S8 Cs1 3.660(5) 1_544 ?
S8 Cs1 3.660(5) 2_664 ?
S9 S10 2.001(10) 2_655 ?
S9 S11 2.039(16) . ?
S9 Cs2 3.747(6) 5_554 ?
S10 S10 1.996(19) 10 ?
S10 S9 2.001(10) 3_665 ?
S10 Cs1 3.716(10) 6_654 ?
S11 Cs2 3.635(14) 4_664 ?
S9' S11' 1.982(11) . ?
S9' Cs2 3.572(9) 5_554 ?
S10' S10' 1.260(17) 10 ?
S10' Cs1 3.592(10) 6_654 ?
S11' S11' 2.51(2) 11 ?
S11' Cs2 3.684(9) 4_664 ?
