#------------------------------------------------------------------------------
#$Date: 2021-02-23 12:12:30 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560583.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_1560583
loop_
_publ_author_name
'Haynes, Alyssa S.'
'Liu, Te-Kun'
'Frazer, Laszlo'
'Lin, Jyun-Fan'
'Wang, Shuo-Yu'
'Ketterson, John B.'
'Kanatzidis, Mercouri G.'
'Hsu, Kuei-Fang'
_publ_section_title
;
 Second harmonic generation response of the cubic chalcogenides
 Ba(6−x)Srx[Ag(4−y)Sn(y/4)](SnS4)4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              119
_journal_page_last               125
_journal_paper_doi               10.1016/j.jssc.2017.01.025
_journal_volume                  248
_journal_year                    2017
_chemical_formula_moiety         'Ba6 Ag2.6 Sn4.4 S16'
_chemical_formula_sum            'Ag0.22 Ba0.5 S1.33 Sn0.36'
_chemical_formula_weight         178.25
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                90.00
_cell_formula_units_Z            48
_cell_length_a                   14.7432(2)
_cell_length_b                   14.7432(2)
_cell_length_c                   14.7432(2)
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.38
_cell_volume                     3204.61(8)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11660
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    13.179
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.00131(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   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0228
_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)+(0.0219P)²+55.5105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                665
_reflns_number_total             673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-248-119.cif
_cod_data_source_block           compound_1a
_cod_original_sg_symbol_H-M      I-43d
_cod_original_formula_sum        'Ag0.22 Ba0.50 S1.33 Sn0.36'
_cod_database_code               1560583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
Ba1 Ba 0.76769(4) 0.5000 0.2500 0.0246(2) Uani 1 2 d S . .
Sn1 Sn 0.97924(3) 0.52076(3) 0.47924(3) 0.0158(2) Uani 1 3 d S . .
Sn2 Sn 0.7500 0.3750 0.5000 0.0271(4) Uani 0.11 4 d SP . .
Ag1 Ag 0.7500 0.3750 0.5000 0.0271(4) Uani 0.60 4 d SP . .
Ag1A Ag 0.7500 0.3257(10) 0.5000 0.0271(4) Uani 0.07 2 d SP . .
Ag1B Ag 0.7500 0.2474(10) 0.5000 0.0271(4) Uani 0.07 2 d SP . .
S1 S 0.88688(12) 0.61312(12) 0.38688(12) 0.0250(7) Uani 1 3 d S . .
S2 S 0.89101(11) 0.43447(11) 0.58578(11) 0.0177(3) 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
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'
Sn Sn -0.6537 1.4246 '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
S1 Ba1 S1 112.26(5) . 28_455
S1 Ba1 S2 156.46(5) . 41_444
S1 Ba1 S2 74.48(5) 28_455 41_444
S1 Ba1 S2 74.48(5) . 20_465
S1 Ba1 S2 156.46(5) 28_455 20_465
S2 Ba1 S2 108.76(6) 41_444 20_465
S1 Ba1 S2 72.99(5) . 21_554
S1 Ba1 S2 87.42(6) 28_455 21_554
S2 Ba1 S2 130.53(4) 41_444 21_554
S2 Ba1 S2 72.72(6) 20_465 21_554
S1 Ba1 S2 87.42(6) . 46_455
S1 Ba1 S2 72.99(5) 28_455 46_455
S2 Ba1 S2 72.72(6) 41_444 46_455
S2 Ba1 S2 130.53(4) 20_465 46_455
S2 Ba1 S2 144.74(6) 21_554 46_455
S1 Ba1 Ag1B 56.13(3) . 37_544
S1 Ba1 Ag1B 56.13(3) 28_455 37_544
S2 Ba1 Ag1B 125.62(3) 41_444 37_544
S2 Ba1 Ag1B 125.62(3) 20_465 37_544
S2 Ba1 Ag1B 72.37(3) 21_554 37_544
S2 Ba1 Ag1B 72.37(3) 46_455 37_544
S1 Ba1 S2 131.97(6) . 2_664
S1 Ba1 S2 94.34(3) 28_455 2_664
S2 Ba1 S2 67.11(2) 41_444 2_664
S2 Ba1 S2 67.11(2) 20_465 2_664
S2 Ba1 S2 68.95(5) 21_554 2_664
S2 Ba1 S2 139.79(5) 46_455 2_664
Ag1B Ba1 S2 131.91(3) 37_544 2_664
S1 Ba1 S2 94.34(3) . 27_645
S1 Ba1 S2 131.97(6) 28_455 27_645
S2 Ba1 S2 67.11(2) 41_444 27_645
S2 Ba1 S2 67.11(2) 20_465 27_645
S2 Ba1 S2 139.79(5) 21_554 27_645
S2 Ba1 S2 68.95(5) 46_455 27_645
Ag1B Ba1 S2 131.91(3) 37_544 27_645
S2 Ba1 S2 96.18(6) 2_664 27_645
S1 Ba1 Ag1B 133.10(16) . 21_554
S1 Ba1 Ag1B 52.80(15) 28_455 21_554
S2 Ba1 Ag1B 69.54(18) 41_444 21_554
S2 Ba1 Ag1B 105.50(18) 20_465 21_554
S2 Ba1 Ag1B 63.0(2) 21_554 21_554
S2 Ba1 Ag1B 119.8(2) 46_455 21_554
Ag1B Ba1 Ag1B 94.047(10) 37_544 21_554
S2 Ba1 Ag1B 42.80(10) 2_664 21_554
S2 Ba1 Ag1B 129.75(9) 27_645 21_554
S1 Ba1 Ag1B 52.80(15) . 46_455
S1 Ba1 Ag1B 133.10(16) 28_455 46_455
S2 Ba1 Ag1B 105.50(18) 41_444 46_455
S2 Ba1 Ag1B 69.54(18) 20_465 46_455
S2 Ba1 Ag1B 119.8(2) 21_554 46_455
S2 Ba1 Ag1B 63.0(2) 46_455 46_455
Ag1B Ba1 Ag1B 94.047(10) 37_544 46_455
S2 Ba1 Ag1B 129.75(9) 2_664 46_455
S2 Ba1 Ag1B 42.80(10) 27_645 46_455
Ag1B Ba1 Ag1B 171.906(19) 21_554 46_455
S1 Ba1 Ag1A 119.72(18) . 21_554
S1 Ba1 Ag1A 65.13(16) 28_455 21_554
S2 Ba1 Ag1A 83.76(18) 41_444 21_554
S2 Ba1 Ag1A 91.72(17) 20_465 21_554
S2 Ba1 Ag1A 47.17(19) 21_554 21_554
S2 Ba1 Ag1A 136.1(2) 46_455 21_554
Ag1B Ba1 Ag1A 93.874(10) 37_544 21_554
S2 Ba1 Ag1A 38.29(3) 2_664 21_554
S2 Ba1 Ag1A 134.00(4) 27_645 21_554
Ag1B Ba1 Ag1A 17.4(3) 21_554 21_554
Ag1B Ba1 Ag1A 160.8(3) 46_455 21_554
S1 Sn1 S2 111.74(4) . .
S1 Sn1 S2 111.74(4) . 6_566
S2 Sn1 S2 107.11(5) . 6_566
S1 Sn1 S2 111.74(4) . 12_664
S2 Sn1 S2 107.11(5) . 12_664
S2 Sn1 S2 107.11(5) 6_566 12_664
S1 Sn1 Ag1B 61.58(17) . 17
S2 Sn1 Ag1B 121.5(2) . 17
S2 Sn1 Ag1B 50.38(16) 6_566 17
S2 Sn1 Ag1B 130.07(16) 12_664 17
S1 Sn1 Ag1B 61.58(17) . 37_544
S2 Sn1 Ag1B 130.07(16) . 37_544
S2 Sn1 Ag1B 121.5(2) 6_566 37_544
S2 Sn1 Ag1B 50.38(16) 12_664 37_544
Ag1B Sn1 Ag1B 99.2(2) 17 37_544
S1 Sn1 Ag1B 61.58(17) . 46_455
S2 Sn1 Ag1B 50.38(16) . 46_455
S2 Sn1 Ag1B 130.07(16) 6_566 46_455
S2 Sn1 Ag1B 121.5(2) 12_664 46_455
Ag1B Sn1 Ag1B 99.2(2) 17 46_455
Ag1B Sn1 Ag1B 99.2(2) 37_544 46_455
S1 Sn1 Ag1A 74.99(16) . 17
S2 Sn1 Ag1A 106.17(19) . 17
S2 Sn1 Ag1A 40.88(9) 6_566 17
S2 Sn1 Ag1A 139.94(10) 12_664 17
Ag1B Sn1 Ag1A 18.2(3) 17 17
Ag1B Sn1 Ag1A 117.4(2) 37_544 17
Ag1B Sn1 Ag1A 96.9(2) 46_455 17
S1 Sn1 Ag1A 74.99(17) . 46_455
S2 Sn1 Ag1A 40.88(9) . 46_455
S2 Sn1 Ag1A 139.94(10) 6_566 46_455
S2 Sn1 Ag1A 106.17(19) 12_664 46_455
Ag1B Sn1 Ag1A 117.4(2) 17 46_455
Ag1B Sn1 Ag1A 96.9(2) 37_544 46_455
Ag1B Sn1 Ag1A 18.2(3) 46_455 46_455
Ag1A Sn1 Ag1A 113.54(13) 17 46_455
S1 Sn1 Ag1A 74.99(16) . 37_544
S2 Sn1 Ag1A 139.94(10) . 37_544
S2 Sn1 Ag1A 106.17(19) 6_566 37_544
S2 Sn1 Ag1A 40.88(9) 12_664 37_544
Ag1B Sn1 Ag1A 96.9(2) 17 37_544
Ag1B Sn1 Ag1A 18.2(3) 37_544 37_544
Ag1B Sn1 Ag1A 117.4(2) 46_455 37_544
Ag1A Sn1 Ag1A 113.54(13) 17 37_544
Ag1A Sn1 Ag1A 113.54(14) 46_455 37_544
S1 Sn1 Ag1 82.362(10) . 6_566
S2 Sn1 Ag1 97.87(4) . 6_566
S2 Sn1 Ag1 37.97(4) 6_566 6_566
S2 Sn1 Ag1 143.04(4) 12_664 6_566
Ag1B Sn1 Ag1 27.8(2) 17 6_566
Ag1B Sn1 Ag1 126.93(4) 37_544 6_566
Ag1B Sn1 Ag1 95.4(2) 46_455 6_566
Ag1A Sn1 Ag1 9.6(2) 17 6_566
Ag1A Sn1 Ag1 110.54(18) 46_455 6_566
Ag1A Sn1 Ag1 122.13(8) 37_544 6_566
Ag1A Sn2 Ag1A 180.000(11) . 46_455
Ag1A Sn2 Ag1B 0.000(4) . .
Ag1A Sn2 Ag1B 180.000(7) 46_455 .
Ag1A Sn2 Ag1B 180.000(6) . 46_455
Ag1A Sn2 Ag1B 0.000(4) 46_455 46_455
Ag1B Sn2 Ag1B 180.000(4) . 46_455
Ag1A Sn2 S2 109.82(4) . 27_645
Ag1A Sn2 S2 70.18(4) 46_455 27_645
Ag1B Sn2 S2 109.82(4) . 27_645
Ag1B Sn2 S2 70.18(4) 46_455 27_645
Ag1A Sn2 S2 70.18(4) . 46_455
Ag1A Sn2 S2 109.82(4) 46_455 46_455
Ag1B Sn2 S2 70.18(4) . 46_455
Ag1B Sn2 S2 109.82(4) 46_455 46_455
S2 Sn2 S2 96.60(2) 27_645 46_455
Ag1A Sn2 S2 70.18(4) . 24_654
Ag1A Sn2 S2 109.82(4) 46_455 24_654
Ag1B Sn2 S2 70.18(4) . 24_654
Ag1B Sn2 S2 109.82(4) 46_455 24_654
S2 Sn2 S2 96.60(2) 27_645 24_654
S2 Sn2 S2 140.37(7) 46_455 24_654
Ag1A Sn2 S2 109.82(4) . .
Ag1A Sn2 S2 70.18(4) 46_455 .
Ag1B Sn2 S2 109.82(4) . .
Ag1B Sn2 S2 70.18(4) 46_455 .
S2 Sn2 S2 140.37(7) 27_645 .
S2 Sn2 S2 96.60(2) 46_455 .
S2 Sn2 S2 96.60(2) 24_654 .
Ag1A Sn2 Ag1B 70.43(4) . 30_455
Ag1A Sn2 Ag1B 109.57(4) 46_455 30_455
Ag1B Sn2 Ag1B 70.43(4) . 30_455
Ag1B Sn2 Ag1B 109.57(4) 46_455 30_455
S2 Sn2 Ag1B 41.51(4) 27_645 30_455
S2 Sn2 Ag1B 71.41(10) 46_455 30_455
S2 Sn2 Ag1B 95.26(12) 24_654 30_455
S2 Sn2 Ag1B 167.40(11) . 30_455
Ag1A Sn2 Ag1B 70.43(4) . 29_545
Ag1A Sn2 Ag1B 109.57(4) 46_455 29_545
Ag1B Sn2 Ag1B 70.43(3) . 29_545
Ag1B Sn2 Ag1B 109.57(4) 46_455 29_545
S2 Sn2 Ag1B 167.40(11) 27_645 29_545
S2 Sn2 Ag1B 95.26(12) 46_455 29_545
S2 Sn2 Ag1B 71.41(10) 24_654 29_545
S2 Sn2 Ag1B 41.51(4) . 29_545
Ag1B Sn2 Ag1B 140.87(7) 30_455 29_545
Ag1A Sn2 Ag1B 109.57(4) . 38_554
Ag1A Sn2 Ag1B 70.43(4) 46_455 38_554
Ag1B Sn2 Ag1B 109.57(4) . 38_554
Ag1B Sn2 Ag1B 70.43(3) 46_455 38_554
S2 Sn2 Ag1B 71.41(10) 27_645 38_554
S2 Sn2 Ag1B 167.40(11) 46_455 38_554
S2 Sn2 Ag1B 41.51(4) 24_654 38_554
S2 Sn2 Ag1B 95.26(12) . 38_554
Ag1B Sn2 Ag1B 96.44(2) 30_455 38_554
Ag1B Sn2 Ag1B 96.44(2) 29_545 38_554
Ag1A Sn2 Ag1B 109.57(4) . 37_544
Ag1A Sn2 Ag1B 70.43(4) 46_455 37_544
Ag1B Sn2 Ag1B 109.57(4) . 37_544
Ag1B Sn2 Ag1B 70.43(4) 46_455 37_544
S2 Sn2 Ag1B 95.26(12) 27_645 37_544
S2 Sn2 Ag1B 41.51(4) 46_455 37_544
S2 Sn2 Ag1B 167.40(11) 24_654 37_544
S2 Sn2 Ag1B 71.41(10) . 37_544
Ag1B Sn2 Ag1B 96.44(2) 30_455 37_544
Ag1B Sn2 Ag1B 96.44(2) 29_545 37_544
Ag1B Sn2 Ag1B 140.87(7) 38_554 37_544
Sn2 Ag1A Ag1B 180.000(5) . .
Sn2 Ag1A Ag1A 0.000(2) . 46_455
Ag1B Ag1A Ag1A 180.000(4) . 46_455
Sn2 Ag1A S2 93.5(4) . 46_455
Ag1B Ag1A S2 86.5(4) . 46_455
Ag1A Ag1A S2 93.5(4) 46_455 46_455
Sn2 Ag1A S2 93.5(4) . 24_654
Ag1B Ag1A S2 86.5(4) . 24_654
Ag1A Ag1A S2 93.5(4) 46_455 24_654
S2 Ag1A S2 172.9(7) 46_455 24_654
Sn2 Ag1A Ag1B 0.000(2) . 46_455
Ag1B Ag1A Ag1B 180.000(1) . 46_455
Ag1A Ag1A Ag1B 0.000(2) 46_455 46_455
S2 Ag1A Ag1B 93.5(4) 46_455 46_455
S2 Ag1A Ag1B 93.5(4) 24_654 46_455
Sn2 Ag1A S2 56.6(2) . 27_645
Ag1B Ag1A S2 123.4(2) . 27_645
Ag1A Ag1A S2 56.6(2) 46_455 27_645
S2 Ag1A S2 91.95(18) 46_455 27_645
S2 Ag1A S2 91.95(18) 24_654 27_645
Ag1B Ag1A S2 56.6(2) 46_455 27_645
Sn2 Ag1A S2 56.6(2) . .
Ag1B Ag1A S2 123.4(2) . .
Ag1A Ag1A S2 56.6(2) 46_455 .
S2 Ag1A S2 91.95(18) 46_455 .
S2 Ag1A S2 91.95(18) 24_654 .
Ag1B Ag1A S2 56.6(2) 46_455 .
S2 Ag1A S2 113.2(5) 27_645 .
Sn2 Ag1A Sn1 112.7(2) . 40_535
Ag1B Ag1A Sn1 67.3(2) . 40_535
Ag1A Ag1A Sn1 112.7(2) 46_455 40_535
S2 Ag1A Sn1 40.19(11) 46_455 40_535
S2 Ag1A Sn1 135.7(3) 24_654 40_535
Ag1B Ag1A Sn1 112.7(2) 46_455 40_535
S2 Ag1A Sn1 75.80(3) 27_645 40_535
S2 Ag1A Sn1 132.12(9) . 40_535
Ag1A Ag1B Sn2 0.000(2) . .
Ag1A Ag1B Ag1A 0.000(1) . 46_455
Sn2 Ag1B Ag1A 0.0 . 46_455
Ag1A Ag1B S2 67.6(3) . 24_654
Sn2 Ag1B S2 67.6(3) . 24_654
Ag1A Ag1B S2 67.6(3) 46_455 24_654
Ag1A Ag1B S2 67.6(3) . 46_455
Sn2 Ag1B S2 67.6(3) . 46_455
Ag1A Ag1B S2 67.6(3) 46_455 46_455
S2 Ag1B S2 135.1(6) 24_654 46_455
Ag1A Ag1B S1 121.9(2) . 40_535
Sn2 Ag1B S1 121.9(2) . 40_535
Ag1A Ag1B S1 121.9(2) 46_455 40_535
S2 Ag1B S1 117.30(10) 24_654 40_535
S2 Ag1B S1 86.83(9) 46_455 40_535
Ag1A Ag1B S1 121.9(2) . 13_545
Sn2 Ag1B S1 121.9(2) . 13_545
Ag1A Ag1B S1 121.9(2) 46_455 13_545
S2 Ag1B S1 86.83(9) 24_654 13_545
S2 Ag1B S1 117.30(10) 46_455 13_545
S1 Ag1B S1 116.2(5) 40_535 13_545
Ag1A Ag1B Ba1 180.000(2) . 13_545
Sn2 Ag1B Ba1 180.0 . 13_545
Ag1A Ag1B Ba1 180.000(1) 46_455 13_545
S2 Ag1B Ba1 112.4(3) 24_654 13_545
S2 Ag1B Ba1 112.4(3) 46_455 13_545
S1 Ag1B Ba1 58.1(2) 40_535 13_545
S1 Ag1B Ba1 58.1(2) 13_545 13_545
Ag1A Ag1B Sn1 94.5(2) . 40_535
Sn2 Ag1B Sn1 94.5(2) . 40_535
Ag1A Ag1B Sn1 94.5(2) 46_455 40_535
S2 Ag1B Sn1 140.4(2) 24_654 40_535
S2 Ag1B Sn1 44.70(4) 46_455 40_535
S1 Ag1B Sn1 42.28(7) 40_535 40_535
S1 Ag1B Sn1 131.1(3) 13_545 40_535
Ba1 Ag1B Sn1 85.5(2) 13_545 40_535
Sn1 S1 Ag1B 76.14(14) . 17
Sn1 S1 Ag1B 76.14(14) . 37_544
Ag1B S1 Ag1B 114.46(11) 17 37_544
Sn1 S1 Ag1B 76.14(14) . 46_455
Ag1B S1 Ag1B 114.46(11) 17 46_455
Ag1B S1 Ag1B 114.46(11) 37_544 46_455
Sn1 S1 Ba1 112.70(5) . .
Ag1B S1 Ba1 170.3(2) 17 .
Ag1B S1 Ba1 65.8(2) 37_544 .
Ag1B S1 Ba1 72.66(11) 46_455 .
Sn1 S1 Ba1 112.70(5) . 33_554
Ag1B S1 Ba1 65.8(2) 17 33_554
Ag1B S1 Ba1 72.66(11) 37_544 33_554
Ag1B S1 Ba1 170.3(2) 46_455 33_554
Ba1 S1 Ba1 106.06(6) . 33_554
Sn1 S1 Ba1 112.70(5) . 6_566
Ag1B S1 Ba1 72.66(11) 17 6_566
Ag1B S1 Ba1 170.3(2) 37_544 6_566
Ag1B S1 Ba1 65.8(2) 46_455 6_566
Ba1 S1 Ba1 106.06(6) . 6_566
Ba1 S1 Ba1 106.06(6) 33_554 6_566
Sn1 S1 Ag1A 68.43(9) . 17
Ag1B S1 Ag1A 14.9(3) 17 17
Ag1B S1 Ag1A 122.1(2) 37_544 17
Ag1B S1 Ag1A 99.82(19) 46_455 17
Ba1 S1 Ag1A 171.41(12) . 17
Ba1 S1 Ag1A 80.63(15) 33_554 17
Ba1 S1 Ag1A 66.40(6) 6_566 17
Sn1 S1 Ag1A 68.43(9) . 46_455
Ag1B S1 Ag1A 122.1(2) 17 46_455
Ag1B S1 Ag1A 99.82(19) 37_544 46_455
Ag1B S1 Ag1A 14.9(3) 46_455 46_455
Ba1 S1 Ag1A 66.40(6) . 46_455
Ba1 S1 Ag1A 171.40(12) 33_554 46_455
Ba1 S1 Ag1A 80.63(15) 6_566 46_455
Ag1A S1 Ag1A 107.29(9) 17 46_455
Sn1 S1 Ag1A 68.43(9) . 37_544
Ag1B S1 Ag1A 99.82(19) 17 37_544
Ag1B S1 Ag1A 14.9(3) 37_544 37_544
Ag1B S1 Ag1A 122.1(2) 46_455 37_544
Ba1 S1 Ag1A 80.63(15) . 37_544
Ba1 S1 Ag1A 66.40(6) 33_554 37_544
Ba1 S1 Ag1A 171.40(12) 6_566 37_544
Ag1A S1 Ag1A 107.29(9) 17 37_544
Ag1A S1 Ag1A 107.29(9) 46_455 37_544
Sn1 S1 Ag1 65.38(4) . 6_566
Ag1B S1 Ag1 21.4(2) 17 6_566
Ag1B S1 Ag1 124.9(2) 37_544 6_566
Ag1B S1 Ag1 93.39(12) 46_455 6_566
Ba1 S1 Ag1 165.707(14) . 6_566
Ba1 S1 Ag1 87.158(12) 33_554 6_566
Ba1 S1 Ag1 64.081(11) 6_566 6_566
Ag1A S1 Ag1 6.52(15) 17 6_566
Ag1A S1 Ag1 100.78(8) 46_455 6_566
Ag1A S1 Ag1 110.30(16) 37_544 6_566
Sn1 S2 Ag1A 98.9(2) . 46_455
Sn1 S2 Sn2 107.15(6) . .
Ag1A S2 Sn2 16.3(4) 46_455 .
Sn1 S2 Ag1B 84.92(16) . 46_455
Ag1A S2 Ag1B 26.0(4) 46_455 46_455
Sn2 S2 Ag1B 42.3(3) . 46_455
Sn1 S2 Ag1A 113.18(12) . .
Ag1A S2 Ag1A 29.8(6) 46_455 .
Sn2 S2 Ag1A 13.6(2) . .
Ag1B S2 Ag1A 55.8(4) 46_455 .
Sn1 S2 Ba1 91.07(5) . 17
Ag1A S2 Ba1 155.1(2) 46_455 17
Sn2 S2 Ba1 159.95(7) . 17
Ag1B S2 Ba1 135.0(3) 46_455 17
Ag1A S2 Ba1 155.36(15) . 17
Sn1 S2 Ba1 88.51(5) . 45_544
Ag1A S2 Ba1 101.9(3) 46_455 45_544
Sn2 S2 Ba1 87.90(5) . 45_544
Ag1B S2 Ba1 123.4(2) 46_455 45_544
Ag1A S2 Ba1 76.3(2) . 45_544
Ba1 S2 Ba1 101.16(5) 17 45_544
Sn1 S2 Ba1 131.85(6) . 2_665
Ag1A S2 Ba1 78.81(11) 46_455 2_665
Sn2 S2 Ba1 83.95(4) . 2_665
Ag1B S2 Ba1 72.50(7) 46_455 2_665
Ag1A S2 Ba1 88.58(10) . 2_665
Ba1 S2 Ba1 77.53(4) 17 2_665
Ba1 S2 Ba1 139.42(5) 45_544 2_665
Sn1 S2 Ag1B 118.56(7) . .
Ag1A S2 Ag1B 45.0(4) 46_455 .
Sn2 S2 Ag1B 28.77(15) . .
Ag1B S2 Ag1B 71.0(4) 46_455 .
Ag1A S2 Ag1B 15.2(3) . .
Ba1 S2 Ag1B 144.56(13) 17 .
Ba1 S2 Ag1B 63.55(12) 45_544 .
Ba1 S2 Ag1B 93.84(7) 2_665 .
Sn1 S2 Ag1B 122.51(10) . 29_545
Ag1A S2 Ag1B 128.0(3) 46_455 29_545
Sn2 S2 Ag1B 112.82(8) . 29_545
Ag1B S2 Ag1B 150.7(3) 46_455 29_545
Ag1A S2 Ag1B 100.0(2) . 29_545
Ba1 S2 Ag1B 61.05(11) 17 29_545
Ba1 S2 Ag1B 54.66(17) 45_544 29_545
Ba1 S2 Ag1B 92.56(15) 2_665 29_545
Ag1B S2 Ag1B 85.5(2) . 29_545
Sn1 S2 Ag1A 127.41(8) . 29_545
Ag1A S2 Ag1A 129.8(3) 46_455 29_545
Sn2 S2 Ag1A 116.27(6) . 29_545
Ag1B S2 Ag1A 147.64(17) 46_455 29_545
Ag1A S2 Ag1A 104.5(3) . 29_545
Ba1 S2 Ag1A 54.00(7) 17 29_545
Ba1 S2 Ag1A 65.87(12) 45_544 29_545
Ba1 S2 Ag1A 82.47(11) 2_665 29_545
Ag1B S2 Ag1A 91.03(15) . 29_545
Ag1B S2 Ag1A 11.2(2) 29_545 29_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S1 3.1530(12) .
Ba1 S1 3.1531(12) 28_455
Ba1 S2 3.2068(17) 41_444
Ba1 S2 3.2068(17) 20_465
Ba1 S2 3.3146(17) 21_554
Ba1 S2 3.3146(17) 46_455
Ba1 Ag1B 3.386(14) 37_544
Ba1 S2 3.5028(17) 2_664
Ba1 S2 3.5028(17) 27_645
Ba1 Ag1B 3.69522(17) 21_554
Ba1 Ag1B 3.69522(17) 46_455
Ba1 Ag1A 3.860(4) 21_554
Sn1 S1 2.359(3) .
Sn1 S2 2.4037(17) .
Sn1 S2 2.4037(17) 6_566
Sn1 S2 2.4037(16) 12_664
Sn1 Ag1B 3.4041(12) 17
Sn1 Ag1B 3.4041(12) 37_544
Sn1 Ag1B 3.4041(12) 46_455
Sn1 Ag1A 3.680(6) 17
Sn1 Ag1A 3.680(6) 46_455
Sn1 Ag1A 3.680(6) 37_544
Sn1 Ag1 4.01676(11) 6_566
Sn2 Ag1A 0.726(15) .
Sn2 Ag1A 0.726(15) 46_455
Sn2 Ag1B 1.881(14) .
Sn2 Ag1B 1.881(14) 46_455
Sn2 S2 2.5865(17) 27_645
Sn2 S2 2.5865(17) 46_455
Sn2 S2 2.5865(17) 24_654
Sn2 S2 2.5865(17) .
Sn2 Ag1B 5.503(10) 30_455
Sn2 Ag1B 5.503(10) 29_545
Sn2 Ag1B 5.503(10) 38_554
Sn2 Ag1B 5.503(10) 37_544
Ag1A Ag1B 1.16(2) .
Ag1A Ag1A 1.45(3) 46_455
Ag1A S2 2.4380(19) 46_455
Ag1A S2 2.4380(19) 24_654
Ag1A Ag1B 2.61(2) 46_455
Ag1A S2 2.914(8) 27_645
Ag1A S2 2.914(8) .
Ag1A Sn1 3.680(6) 40_535
Ag1B Ag1A 2.61(2) 46_455
Ag1B S2 2.633(6) 24_654
Ag1B S2 2.633(6) 46_455
Ag1B S1 3.084(8) 40_535
Ag1B S1 3.084(8) 13_545
Ag1B Ba1 3.387(14) 13_545
Ag1B Sn1 3.4041(12) 40_535
S1 Ag1B 3.084(8) 17
S1 Ag1B 3.084(8) 37_544
S1 Ag1B 3.084(8) 46_455
S1 Ba1 3.1531(12) 33_554
S1 Ba1 3.1531(12) 6_566
S1 Ag1A 3.822(11) 17
S1 Ag1A 3.822(11) 46_455
S1 Ag1A 3.822(11) 37_544
S1 Ag1 4.3794(12) 6_566
S2 Ag1A 2.438(2) 46_455
S2 Ag1B 2.633(6) 46_455
S2 Ba1 3.2068(17) 17
S2 Ba1 3.3146(17) 45_544
S2 Ba1 3.5028(17) 2_665
S2 Ag1B 3.957(9) 29_545
S2 Ag1A 4.743(11) 29_545
