#------------------------------------------------------------------------------
#$Date: 2019-11-11 03:15:36 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/31/4003133.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_4003133
loop_
_publ_author_name
'Hodges, James M.'
'Xia, Yi'
'Malliakas, Christos D.'
'Alexander, Grant C. B.'
'Chan, Maria K. Y.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Two-Dimensional CsAg5Te3--xSx Semiconductors: Multi-anion Chalcogenides
 with Dynamic Disorder and Ultralow Thermal Conductivity
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7245
_journal_paper_doi               10.1021/acs.chemmater.8b03306
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         '2(Ag2.5 Cs0.5 S Te0.5)'
_chemical_formula_sum            'Ag5 Cs S2 Te'
_chemical_formula_weight         863.98
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.3160(3)
_cell_length_b                   4.3160(3)
_cell_length_c                   11.2486(8)
_cell_measurement_reflns_used    2963
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      4.72
_cell_volume                     209.54(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3780
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_min         4.723
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    19.569
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0949 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.6101.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.847
_exptl_crystal_description       plate
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0197P)²+0.4468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                225
_reflns_number_total             229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm8b03306_si_001.cif
_cod_data_source_block           csag5tes2_296k
_cod_database_code               4003133
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.707
_shelx_estimated_absorpt_t_min   0.429
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs1 Cs 0.5000 0.5000 0.5000 0.02655(18) Uani 1 16 d S T P
Te1 Te 0.5000 0.5000 0.0000 0.02160(17) Uani 1 16 d S T P
Ag1 Ag 0.0000 0.0000 0.0000 0.02652(19) Uani 1 16 d S T P
Ag2 Ag 0.0000 0.5000 0.19644(4) 0.03204(16) Uani 1 4 d S T P
S1 S 0.0000 0.0000 0.31865(13) 0.0165(3) Uani 1 8 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
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'
S S 0.1246 0.1234 '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'
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
Ag2 Cs1 Ag2 44.391(5) 11_566 9_666
Ag2 Cs1 Ag2 135.609(6) 9_666 3_655
Ag2 Cs1 Ag2 180.0 11_566 3_655
Ag2 Cs1 Ag2 135.609(6) 11_566 1_655
Ag2 Cs1 Ag2 44.391(6) 3_655 1_655
Ag2 Cs1 Ag2 115.415(8) 9_666 1_655
S1 Cs1 Ag2 98.957(18) 1_565 11_566
S1 Cs1 Ag2 98.957(18) 9_656 3_655
S1 Cs1 Ag2 141.612(15) 9_566 1_655
S1 Cs1 Ag2 141.612(15) 1_655 11_566
S1 Cs1 Ag2 81.043(18) . 1_655
S1 Cs1 Ag2 141.612(15) . 9_666
S1 Cs1 Ag2 81.043(18) 9_656 11_566
S1 Cs1 Ag2 38.388(15) 9_666 9_666
S1 Cs1 Ag2 98.957(18) 1_665 11_566
S1 Cs1 Ag2 81.043(18) 9_556 9_666
S1 Cs1 Ag2 141.612(15) 9_556 1_655
S1 Cs1 Ag2 98.957(18) 1_665 9_666
S1 Cs1 Ag2 81.043(18) 1_565 1_655
S1 Cs1 Ag2 81.043(18) 9_566 9_666
S1 Cs1 Ag2 141.612(15) 9_566 3_655
S1 Cs1 Ag2 38.388(15) 9_656 9_666
S1 Cs1 Ag2 38.388(15) 1_655 3_655
S1 Cs1 Ag2 141.612(15) 1_565 9_666
S1 Cs1 Ag2 38.388(15) 9_566 11_566
S1 Cs1 Ag2 98.957(18) 1_655 9_666
S1 Cs1 Ag2 98.957(18) 9_666 1_655
S1 Cs1 Ag2 141.612(15) . 11_566
S1 Cs1 Ag2 38.388(15) 1_665 1_655
S1 Cs1 Ag2 38.388(15) 9_666 11_566
S1 Cs1 Ag2 98.957(18) 9_656 1_655
S1 Cs1 Ag2 81.043(18) 9_556 11_566
S1 Cs1 Ag2 38.388(15) 1_655 1_655
S1 Cs1 Ag2 98.957(18) 9_556 3_655
S1 Cs1 Ag2 81.043(18) 1_665 3_655
S1 Cs1 Ag2 38.388(15) . 3_655
S1 Cs1 Ag2 141.612(15) 9_666 3_655
S1 Cs1 Ag2 81.043(18) 1_565 3_655
S1 Cs1 S1 107.988(19) . 9_656
S1 Cs1 S1 112.48(4) 1_565 1_655
S1 Cs1 S1 72.012(19) 9_666 9_566
S1 Cs1 S1 72.012(19) 9_666 9_656
S1 Cs1 S1 112.48(4) . 1_665
S1 Cs1 S1 72.012(19) 9_556 9_656
S1 Cs1 S1 72.012(19) 1_665 1_655
S1 Cs1 S1 107.988(19) 1_665 9_656
S1 Cs1 S1 67.52(4) . 9_556
S1 Cs1 S1 112.48(4) 9_566 9_656
S1 Cs1 S1 180.0 9_556 1_665
S1 Cs1 S1 72.012(19) . 1_565
S1 Cs1 S1 107.988(19) 1_665 9_566
S1 Cs1 S1 107.988(19) 9_666 1_565
S1 Cs1 S1 180.0 9_566 1_655
S1 Cs1 S1 107.988(19) 9_556 1_565
S1 Cs1 S1 180.0 . 9_666
S1 Cs1 S1 72.012(19) 1_665 1_565
S1 Cs1 S1 112.48(4) 9_666 9_556
S1 Cs1 S1 67.52(4) 9_566 1_565
S1 Cs1 S1 67.52(4) 9_666 1_665
S1 Cs1 S1 180.0 9_656 1_565
S1 Cs1 S1 107.988(19) . 9_566
S1 Cs1 S1 72.012(19) . 1_655
S1 Cs1 S1 72.012(19) 9_556 9_566
S1 Cs1 S1 107.988(19) 9_666 1_655
S1 Cs1 S1 107.988(19) 9_556 1_655
S1 Cs1 S1 67.52(4) 9_656 1_655
Ag1 Te1 Ag1 90.0 1_665 1_565
Ag1 Te1 Ag1 180.0 1_665 .
Ag1 Te1 Ag1 180.0 1_565 1_655
Ag1 Te1 Ag1 90.0 . 1_565
Ag1 Te1 Ag1 90.0 1_665 1_655
Ag1 Te1 Ag1 90.0 . 1_655
Ag1 Te1 Ag2 119.607(4) 1_665 .
Ag1 Te1 Ag2 119.607(4) . 3_665
Ag1 Te1 Ag2 60.393(4) . 3_655
Ag1 Te1 Ag2 60.393(4) . .
Ag1 Te1 Ag2 119.607(4) . 11_565
Ag1 Te1 Ag2 60.393(4) 1_565 .
Ag1 Te1 Ag2 119.607(4) . 9_665
Ag1 Te1 Ag2 119.607(4) 1_655 .
Ag1 Te1 Ag2 119.607(4) 1_655 3_665
Ag1 Te1 Ag2 119.607(4) 1_665 11
Ag1 Te1 Ag2 119.607(4) 1_655 11_565
Ag1 Te1 Ag2 60.393(4) . 11
Ag1 Te1 Ag2 60.393(4) 1_655 3_655
Ag1 Te1 Ag2 119.607(4) 1_565 11
Ag1 Te1 Ag2 60.393(4) 1_655 9_665
Ag1 Te1 Ag2 60.393(4) 1_655 11
Ag1 Te1 Ag2 60.393(4) 1_565 3_665
Ag1 Te1 Ag2 60.393(4) 1_665 1_655
Ag1 Te1 Ag2 60.393(4) 1_665 11_565
Ag1 Te1 Ag2 119.607(4) . 1_655
Ag1 Te1 Ag2 60.393(4) 1_565 11_565
Ag1 Te1 Ag2 119.607(4) 1_565 1_655
Ag1 Te1 Ag2 119.607(4) 1_665 3_655
Ag1 Te1 Ag2 119.607(4) 1_665 9_565
Ag1 Te1 Ag2 119.607(4) 1_565 3_655
Ag1 Te1 Ag2 60.393(4) . 9_565
Ag1 Te1 Ag2 60.393(4) 1_665 9_665
Ag1 Te1 Ag2 60.393(4) 1_565 9_565
Ag1 Te1 Ag2 119.607(4) 1_565 9_665
Ag1 Te1 Ag2 119.607(4) 1_655 9_565
Ag1 Te1 Ag2 60.393(4) 1_665 3_665
Ag1 Te1 Ag2 60.393(4) 1_655 1_655
Ag2 Te1 Ag2 180.0 1_655 9_565
Ag2 Te1 Ag2 59.214(7) 1_655 3_665
Ag2 Te1 Ag2 59.214(7) 11_565 9_665
Ag2 Te1 Ag2 120.786(7) . 11
Ag2 Te1 Ag2 59.214(7) 11 9_665
Ag2 Te1 Ag2 120.786(7) . 11_565
Ag2 Te1 Ag2 88.644(13) 3_665 3_655
Ag2 Te1 Ag2 88.644(13) 11 11_565
Ag2 Te1 Ag2 91.355(12) . 9_565
Ag2 Te1 Ag2 120.786(7) 1_655 11_565
Ag2 Te1 Ag2 88.644(13) 9_565 9_665
Ag2 Te1 Ag2 59.214(7) 9_565 11_565
Ag2 Te1 Ag2 59.214(7) 11 9_565
Ag2 Te1 Ag2 91.356(12) 3_665 11_565
Ag2 Te1 Ag2 180.000(11) 11_565 3_655
Ag2 Te1 Ag2 88.645(12) . 1_655
Ag2 Te1 Ag2 120.786(7) 9_565 3_665
Ag2 Te1 Ag2 120.786(7) 11 1_655
Ag2 Te1 Ag2 180.0 . 9_665
Ag2 Te1 Ag2 59.214(7) . 3_665
Ag2 Te1 Ag2 91.356(13) 1_655 9_665
Ag2 Te1 Ag2 59.214(7) . 3_655
Ag2 Te1 Ag2 120.786(7) 3_665 9_665
Ag2 Te1 Ag2 91.356(12) 11 3_655
Ag2 Te1 Ag2 120.786(7) 3_655 9_665
Ag2 Te1 Ag2 59.214(7) 1_655 3_655
Ag2 Te1 Ag2 120.786(7) 9_565 3_655
Ag2 Te1 Ag2 180.0 11 3_665
Te1 Ag1 Te1 90.0 1_445 1_455
Te1 Ag1 Te1 180.0 1_445 .
Te1 Ag1 Te1 180.0 1_455 1_545
Te1 Ag1 Te1 90.0 . 1_455
Te1 Ag1 Te1 90.0 1_445 1_545
Te1 Ag1 Te1 90.0 . 1_545
Te1 Ag1 Ag2 119.607(4) 1_445 .
Te1 Ag1 Ag2 60.393(4) . 11
Te1 Ag1 Ag2 60.393(4) . 9_565
Te1 Ag1 Ag2 60.393(4) . .
Te1 Ag1 Ag2 119.607(4) . 3
Te1 Ag1 Ag2 60.393(4) 1_455 .
Te1 Ag1 Ag2 119.607(4) . 1_545
Te1 Ag1 Ag2 119.607(4) 1_545 .
Te1 Ag1 Ag2 60.393(4) 1_545 11
Te1 Ag1 Ag2 60.393(4) 1_445 11_455
Te1 Ag1 Ag2 119.607(4) 1_545 3
Te1 Ag1 Ag2 119.607(4) . 11_455
Te1 Ag1 Ag2 119.607(4) 1_545 9_565
Te1 Ag1 Ag2 60.393(4) 1_455 11_455
Te1 Ag1 Ag2 60.393(4) 1_545 1_545
Te1 Ag1 Ag2 119.607(4) 1_445 3_655
Te1 Ag1 Ag2 119.607(4) 1_455 11
Te1 Ag1 Ag2 60.393(4) . 3_655
Te1 Ag1 Ag2 60.393(4) 1_445 3
Te1 Ag1 Ag2 119.607(4) 1_455 3_655
Te1 Ag1 Ag2 60.393(4) 1_455 3
Te1 Ag1 Ag2 60.393(4) 1_545 3_655
Te1 Ag1 Ag2 119.607(4) 1_445 9_565
Te1 Ag1 Ag2 60.393(4) 1_445 9
Te1 Ag1 Ag2 60.393(4) 1_455 9_565
Te1 Ag1 Ag2 119.607(4) . 9
Te1 Ag1 Ag2 60.393(4) 1_445 1_545
Te1 Ag1 Ag2 119.607(4) 1_455 9
Te1 Ag1 Ag2 119.607(4) 1_455 1_545
Te1 Ag1 Ag2 60.393(4) 1_545 9
Te1 Ag1 Ag2 119.607(4) 1_445 11
Te1 Ag1 Ag2 119.607(4) 1_545 11_455
Ag2 Ag1 Ag2 120.786(7) 3_655 9
Ag2 Ag1 Ag2 88.644(13) 11_455 11
Ag2 Ag1 Ag2 120.786(7) 11 1_545
Ag2 Ag1 Ag2 59.214(7) . 3
Ag2 Ag1 Ag2 88.645(12) . 1_545
Ag2 Ag1 Ag2 91.356(12) 11_455 3
Ag2 Ag1 Ag2 59.214(7) 11 9_565
Ag2 Ag1 Ag2 88.644(13) 3_655 3
Ag2 Ag1 Ag2 59.214(7) 9 11
Ag2 Ag1 Ag2 120.786(7) 9 3
Ag2 Ag1 Ag2 59.214(7) 3_655 1_545
Ag2 Ag1 Ag2 180.000(11) 11 3
Ag2 Ag1 Ag2 180.000(11) 9_565 1_545
Ag2 Ag1 Ag2 120.786(7) . 11_455
Ag2 Ag1 Ag2 120.786(7) 3 9_565
Ag2 Ag1 Ag2 59.214(7) . 3_655
Ag2 Ag1 Ag2 91.356(12) 3_655 11
Ag2 Ag1 Ag2 180.0 11_455 3_655
Ag2 Ag1 Ag2 180.0 . 9
Ag2 Ag1 Ag2 120.786(7) . 11
Ag2 Ag1 Ag2 120.786(7) 11_455 1_545
Ag2 Ag1 Ag2 91.355(12) . 9_565
Ag2 Ag1 Ag2 91.356(12) 9 1_545
Ag2 Ag1 Ag2 59.214(7) 11_455 9_565
Ag2 Ag1 Ag2 59.214(7) 3 1_545
Ag2 Ag1 Ag2 120.786(7) 3_655 9_565
Ag2 Ag1 Ag2 59.214(7) 11_455 9
Ag2 Ag1 Ag2 88.644(13) 9 9_565
Cs1 Ag2 Cs1 64.584(8) . 1_455
Te1 Ag2 Cs1 167.970(9) . 1_455
Te1 Ag2 Cs1 103.385(6) . .
Te1 Ag2 Cs1 103.385(6) 1_455 1_455
Te1 Ag2 Cs1 167.970(9) 1_455 .
Te1 Ag2 Te1 88.645(12) 1_455 .
Te1 Ag2 Ag1 59.215(7) 1_455 1_565
Ag1 Ag2 Cs1 127.212(4) 1_565 1_455
Ag1 Ag2 Cs1 127.212(4) 1_565 .
Ag1 Ag2 Cs1 127.212(4) . 1_455
Ag1 Ag2 Cs1 127.212(4) . .
Ag1 Ag2 Te1 59.215(7) . .
Ag1 Ag2 Te1 59.215(7) 1_565 .
Ag1 Ag2 Te1 59.215(7) . 1_455
Ag1 Ag2 Ag1 88.645(12) . 1_565
Ag2 Ag2 Cs1 67.805(3) 3_665 .
Ag2 Ag2 Cs1 67.805(3) 3_565 1_455
Ag2 Ag2 Cs1 112.195(3) 3_655 1_455
Ag2 Ag2 Cs1 67.805(3) 3_655 .
Ag2 Ag2 Cs1 112.195(3) 3_565 .
Ag2 Ag2 Cs1 112.195(3) 3_665 1_455
Ag2 Ag2 Cs1 67.805(3) 3 1_455
Ag2 Ag2 Cs1 112.195(3) 3 .
Ag2 Ag2 Te1 119.608(4) 3_565 .
Ag2 Ag2 Te1 60.393(4) 3_565 1_455
Ag2 Ag2 Te1 119.608(4) 3 .
Ag2 Ag2 Te1 60.393(4) 3_655 .
Ag2 Ag2 Te1 60.393(4) 3_665 .
Ag2 Ag2 Te1 119.608(4) 3_665 1_455
Ag2 Ag2 Te1 119.608(4) 3_655 1_455
Ag2 Ag2 Te1 60.393(4) 3 1_455
Ag2 Ag2 Ag1 60.393(4) 3 .
Ag2 Ag2 Ag1 119.608(4) 3_665 .
Ag2 Ag2 Ag1 119.608(4) 3 1_565
Ag2 Ag2 Ag1 119.608(4) 3_655 1_565
Ag2 Ag2 Ag1 60.393(4) 3_665 1_565
Ag2 Ag2 Ag1 119.608(4) 3_565 .
Ag2 Ag2 Ag1 60.393(4) 3_655 .
Ag2 Ag2 Ag1 60.393(4) 3_565 1_565
Ag2 Ag2 Ag2 180.0 3_665 3
Ag2 Ag2 Ag2 180.0 3_565 3_655
Ag2 Ag2 Ag2 90.0 3 3_655
Ag2 Ag2 Ag2 90.0 3_665 3_565
Ag2 Ag2 Ag2 90.0 3 3_565
Ag2 Ag2 Ag2 90.0 3_665 3_655
S1 Ag2 Cs1 62.99(2) 1_565 .
S1 Ag2 Cs1 62.99(2) 1_565 1_455
S1 Ag2 Cs1 62.99(2) . .
S1 Ag2 Cs1 62.99(2) . 1_455
S1 Ag2 Te1 112.605(19) 1_565 .
S1 Ag2 Te1 112.605(19) 1_565 1_455
S1 Ag2 Te1 112.605(19) . 1_455
S1 Ag2 Te1 112.605(19) . .
S1 Ag2 Ag1 78.18(3) 1_565 1_565
S1 Ag2 Ag1 166.82(3) 1_565 .
S1 Ag2 Ag1 166.82(3) . 1_565
S1 Ag2 Ag1 78.18(3) . .
S1 Ag2 Ag2 126.611(14) . 3_565
S1 Ag2 Ag2 126.611(14) 1_565 3
S1 Ag2 Ag2 53.389(14) . 3
S1 Ag2 Ag2 53.389(14) 1_565 3_665
S1 Ag2 Ag2 126.611(14) . 3_665
S1 Ag2 Ag2 126.611(14) 1_565 3_655
S1 Ag2 Ag2 53.389(14) . 3_655
S1 Ag2 Ag2 53.389(14) 1_565 3_565
S1 Ag2 S1 115.00(6) 1_565 .
Cs1 S1 Cs1 112.48(4) 1_545 1_455
Cs1 S1 Cs1 72.012(19) . 1_455
Cs1 S1 Cs1 72.012(19) . 1_545
Cs1 S1 Cs1 72.012(19) 1_445 1_545
Cs1 S1 Cs1 72.012(19) 1_445 1_455
Cs1 S1 Cs1 112.48(4) . 1_445
Ag2 S1 Cs1 78.624(11) 1_545 1_445
Ag2 S1 Cs1 78.624(11) . 1_455
Ag2 S1 Cs1 142.597(4) 3_655 1_455
Ag2 S1 Cs1 142.597(4) 3 .
Ag2 S1 Cs1 78.624(11) 3 1_455
Ag2 S1 Cs1 142.597(4) . 1_445
Ag2 S1 Cs1 142.597(4) . 1_545
Ag2 S1 Cs1 142.597(4) 1_545 .
Ag2 S1 Cs1 78.624(11) . .
Ag2 S1 Cs1 142.597(4) 3 1_545
Ag2 S1 Cs1 142.597(4) 1_545 1_455
Ag2 S1 Cs1 78.624(11) 1_545 1_545
Ag2 S1 Cs1 78.624(11) 3 1_445
Ag2 S1 Cs1 78.624(11) 3_655 1_545
Ag2 S1 Cs1 78.624(11) 3_655 .
Ag2 S1 Cs1 142.597(4) 3_655 1_445
Ag2 S1 Ag2 73.22(3) 1_545 3_655
Ag2 S1 Ag2 115.00(6) 3 3_655
Ag2 S1 Ag2 73.22(3) 3_655 .
Ag2 S1 Ag2 73.22(3) 3 .
Ag2 S1 Ag2 115.00(6) 1_545 .
Ag2 S1 Ag2 73.22(3) 3 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 Ag2 4.0394(4) 9_666
Cs1 Ag2 4.0394(4) 1_655
Cs1 Ag2 4.0394(4) 11_566
Cs1 Ag2 4.0394(4) 3_655
Cs1 S1 3.6709(8) 9_666
Cs1 S1 3.6709(8) 1_565
Cs1 S1 3.6709(8) 1_665
Cs1 S1 3.6709(8) .
Cs1 S1 3.6709(8) 9_556
Cs1 S1 3.6709(8) 9_566
Cs1 S1 3.6709(8) 9_656
Cs1 S1 3.6709(8) 1_655
Te1 Ag1 3.0519(2) .
Te1 Ag1 3.0519(2) 1_655
Te1 Ag1 3.0519(2) 1_565
Te1 Ag1 3.0519(2) 1_665
Te1 Ag2 3.0886(3) .
Te1 Ag2 3.0886(3) 11_565
Te1 Ag2 3.0886(3) 9_665
Te1 Ag2 3.0886(3) 11
Te1 Ag2 3.0886(3) 3_655
Te1 Ag2 3.0886(3) 1_655
Te1 Ag2 3.0886(3) 9_565
Te1 Ag2 3.0886(3) 3_665
Ag1 Te1 3.0519(2) 1_455
Ag1 Te1 3.0519(2) 1_545
Ag1 Te1 3.0519(2) 1_445
Ag1 Ag2 3.0886(3) .
Ag1 Ag2 3.0886(3) 11
Ag1 Ag2 3.0886(3) 1_545
Ag1 Ag2 3.0886(3) 11_455
Ag1 Ag2 3.0886(3) 3
Ag1 Ag2 3.0886(3) 3_655
Ag1 Ag2 3.0886(3) 9
Ag1 Ag2 3.0886(3) 9_565
Ag2 Cs1 4.0394(4) 1_455
Ag2 Te1 3.0886(3) 1_455
Ag2 Ag1 3.0886(3) 1_565
Ag2 Ag2 3.0519(2) 3_665
Ag2 Ag2 3.0519(2) 3_565
Ag2 Ag2 3.0519(2) 3_655
Ag2 Ag2 3.0519(2) 3
Ag2 S1 2.5587(8) .
Ag2 S1 2.5587(8) 1_565
S1 Cs1 3.6709(8) 1_445
S1 Cs1 3.6709(8) 1_455
S1 Cs1 3.6709(8) 1_545
S1 Ag2 2.5587(8) 3_655
S1 Ag2 2.5587(8) 3
S1 Ag2 2.5587(8) 1_545
