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#$Date: 2021-02-23 12:12:30 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560587.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_1560587
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         'Sr6 Ag2.6 Sn4.4 S16'
_chemical_formula_sum            'Ag0.22 S1.33 Sn0.36 Sr0.5'
_chemical_formula_weight         153.45
_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                   14.3637(4)
_cell_length_b                   14.3637(4)
_cell_length_c                   14.3637(4)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.47
_cell_volume                     2963.46(14)
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10656
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    17.131
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3305
_refine_diff_density_max         3.441
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.278
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.00118(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0386
_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 w=1/[σ²(Fo²)+(0.0263P)²+166.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                608
_reflns_number_total             621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-248-119.cif
_cod_data_source_block           compound_1e
_cod_original_sg_symbol_H-M      I-43d
_cod_original_formula_sum        'Ag0.22 S1.33 Sn0.36 Sr0.50'
_cod_database_code               1560587
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
Sr1 Sr 0.01887(11) 0.0000 0.2500 0.0248(4) Uani 1 2 d S . .
Sn1 Sn 0.23370(5) 0.23370(5) 0.23370(5) 0.0142(3) Uani 1 3 d S . .
Sn2 Sn 0.3750 0.0000 0.2500 0.0250(9) Uani 0.11 4 d SP . .
Ag1 Ag 0.3750 0.0000 0.2500 0.0250(9) Uani 0.37 4 d SP . .
Ag1A Ag 0.3262(8) 0.0000 0.2500 0.0250(9) Uani 0.13 2 d SP . .
Ag1B Ag 0.2605(8) 0.0000 0.2500 0.0250(9) Uani 0.13 2 d SP . .
S1 S 0.13891(18) 0.13891(18) 0.13891(18) 0.0226(10) Uani 1 3 d S . .
S2 S 0.09324(19) 0.10500(19) 0.42635(19) 0.0179(6) 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'
Sr Sr -1.5307 3.2498 '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'
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
S2 Sr1 S2 108.85(11) 36_454 10_545
S2 Sr1 S1 73.76(8) 36_454 .
S2 Sr1 S1 158.50(8) 10_545 .
S2 Sr1 S1 158.50(8) 36_454 28_445
S2 Sr1 S1 73.76(8) 10_545 28_445
S1 Sr1 S1 111.97(9) . 28_445
S2 Sr1 S2 128.80(8) 36_454 .
S2 Sr1 S2 76.69(11) 10_545 .
S1 Sr1 S2 85.20(9) . .
S1 Sr1 S2 72.70(8) 28_445 .
S2 Sr1 S2 76.70(11) 36_454 28_445
S2 Sr1 S2 128.80(8) 10_545 28_445
S1 Sr1 S2 72.70(8) . 28_445
S1 Sr1 S2 85.20(9) 28_445 28_445
S2 Sr1 S2 140.16(11) . 28_445
S2 Sr1 S2 66.43(4) 36_454 37_444
S2 Sr1 S2 66.43(4) 10_545 37_444
S1 Sr1 S2 130.55(9) . 37_444
S1 Sr1 S2 96.82(5) 28_445 37_444
S2 Sr1 S2 143.12(10) . 37_444
S2 Sr1 S2 70.63(8) 28_445 37_444
S2 Sr1 S2 66.43(4) 36_454 15_455
S2 Sr1 S2 66.43(4) 10_545 15_455
S1 Sr1 S2 96.82(5) . 15_455
S1 Sr1 S2 130.55(9) 28_445 15_455
S2 Sr1 S2 70.63(8) . 15_455
S2 Sr1 S2 143.12(10) 28_445 15_455
S2 Sr1 S2 93.17(10) 37_444 15_455
S2 Sr1 Ag1B 125.57(6) 36_454 .
S2 Sr1 Ag1B 125.57(6) 10_545 .
S1 Sr1 Ag1B 55.98(4) . .
S1 Sr1 Ag1B 55.98(4) 28_445 .
S2 Sr1 Ag1B 70.08(6) . .
S2 Sr1 Ag1B 70.08(6) 28_445 .
S2 Sr1 Ag1B 133.41(5) 37_444 .
S2 Sr1 Ag1B 133.41(5) 15_455 .
S2 Sr1 Ag1B 105.67(15) 36_454 10_545
S2 Sr1 Ag1B 69.05(16) 10_545 10_545
S1 Sr1 Ag1B 131.71(15) . 10_545
S1 Sr1 Ag1B 54.47(13) 28_445 10_545
S2 Sr1 Ag1B 122.59(18) . 10_545
S2 Sr1 Ag1B 60.83(17) 28_445 10_545
S2 Sr1 Ag1B 43.98(9) 37_444 10_545
S2 Sr1 Ag1B 128.04(9) 15_455 10_545
Ag1B Sr1 Ag1B 94.31(3) . 10_545
S2 Sr1 Ag1B 69.05(16) 36_454 9
S2 Sr1 Ag1B 105.67(15) 10_545 9
S1 Sr1 Ag1B 54.47(13) . 9
S1 Sr1 Ag1B 131.71(15) 28_445 9
S2 Sr1 Ag1B 60.83(17) . 9
S2 Sr1 Ag1B 122.59(18) 28_445 9
S2 Sr1 Ag1B 128.04(9) 37_444 9
S2 Sr1 Ag1B 43.98(9) 15_455 9
Ag1B Sr1 Ag1B 94.31(3) . 9
Ag1B Sr1 Ag1B 171.38(5) 10_545 9
S2 Sr1 Ag1A 94.24(15) 36_454 10_545
S2 Sr1 Ag1A 80.92(16) 10_545 10_545
S1 Sr1 Ag1A 120.48(15) . 10_545
S1 Sr1 Ag1A 64.74(14) 28_445 10_545
S2 Sr1 Ag1A 135.92(17) . 10_545
S2 Sr1 Ag1A 47.99(16) 28_445 10_545
S2 Sr1 Ag1A 39.95(5) 37_444 10_545
S2 Sr1 Ag1A 131.88(7) 15_455 10_545
Ag1B Sr1 Ag1A 94.13(2) . 10_545
Ag1B Sr1 Ag1A 14.5(2) 10_545 10_545
Ag1B Sr1 Ag1A 163.19(19) 9 10_545
S1 Sn1 S2 112.49(7) . 48_544
S1 Sn1 S2 112.49(7) . 44_454
S2 Sn1 S2 106.29(8) 48_544 44_454
S1 Sn1 S2 112.49(7) . 40_445
S2 Sn1 S2 106.29(8) 48_544 40_445
S2 Sn1 S2 106.29(8) 44_454 40_445
S1 Sn1 Ag1B 62.18(15) . 5
S2 Sn1 Ag1B 132.26(14) 48_544 5
S2 Sn1 Ag1B 50.79(13) 44_454 5
S2 Sn1 Ag1B 119.69(17) 40_445 5
S1 Sn1 Ag1B 62.18(15) . 9
S2 Sn1 Ag1B 119.69(17) 48_544 9
S2 Sn1 Ag1B 132.26(14) 44_454 9
S2 Sn1 Ag1B 50.79(13) 40_445 9
Ag1B Sn1 Ag1B 99.98(18) 5 9
S1 Sn1 Ag1B 62.18(15) . .
S2 Sn1 Ag1B 50.79(13) 48_544 .
S2 Sn1 Ag1B 119.69(17) 44_454 .
S2 Sn1 Ag1B 132.26(14) 40_445 .
Ag1B Sn1 Ag1B 99.98(18) 5 .
Ag1B Sn1 Ag1B 99.98(18) 9 .
S1 Sn1 Ag1A 73.36(14) . .
S2 Sn1 Ag1A 42.93(10) 48_544 .
S2 Sn1 Ag1A 107.03(17) 44_454 .
S2 Sn1 Ag1A 140.17(10) 40_445 .
Ag1B Sn1 Ag1A 98.29(18) 5 .
Ag1B Sn1 Ag1A 114.89(17) 9 .
Ag1B Sn1 Ag1A 15.0(2) . .
S1 Sn1 Ag1A 73.37(14) . 5
S2 Sn1 Ag1A 140.17(10) 48_544 5
S2 Sn1 Ag1A 42.93(10) 44_454 5
S2 Sn1 Ag1A 107.03(17) 40_445 5
Ag1B Sn1 Ag1A 15.0(2) 5 5
Ag1B Sn1 Ag1A 98.29(18) 9 5
Ag1B Sn1 Ag1A 114.89(17) . 5
Ag1A Sn1 Ag1A 112.15(12) . 5
S1 Sn1 Ag1A 73.37(14) . 9
S2 Sn1 Ag1A 107.03(17) 48_544 9
S2 Sn1 Ag1A 140.17(10) 44_454 9
S2 Sn1 Ag1A 42.93(10) 40_445 9
Ag1B Sn1 Ag1A 114.89(17) 5 9
Ag1B Sn1 Ag1A 15.0(2) 9 9
Ag1B Sn1 Ag1A 98.29(18) . 9
Ag1A Sn1 Ag1A 112.15(12) . 9
Ag1A Sn1 Ag1A 112.15(12) 5 9
S1 Sn1 Sr1 132.98(2) . 21
S2 Sn1 Sr1 54.14(7) 48_544 21
S2 Sn1 Sr1 52.30(7) 44_454 21
S2 Sn1 Sr1 114.52(8) 40_445 21
Ag1B Sn1 Sr1 93.11(3) 5 21
Ag1B Sn1 Sr1 164.10(18) 9 21
Ag1B Sn1 Sr1 86.5(2) . 21
Ag1A Sn1 Sr1 71.60(18) . 21
Ag1A Sn1 Sr1 92.00(3) 5 21
Ag1A Sn1 Sr1 150.03(18) 9 21
S1 Sn1 Sr1 132.98(2) . 17
S2 Sn1 Sr1 114.52(8) 48_544 17
S2 Sn1 Sr1 54.14(7) 44_454 17
S2 Sn1 Sr1 52.30(7) 40_445 17
Ag1B Sn1 Sr1 86.5(2) 5 17
Ag1B Sn1 Sr1 93.11(3) 9 17
Ag1B Sn1 Sr1 164.10(18) . 17
Ag1A Sn1 Sr1 150.03(18) . 17
Ag1A Sn1 Sr1 71.59(18) 5 17
Ag1A Sn1 Sr1 92.00(3) 9 17
Sr1 Sn1 Sr1 78.63(3) 21 17
Ag1A Sn2 Ag1A 180.000(1) 18_545 .
Ag1A Sn2 Ag1B 180.000(1) 18_545 .
Ag1A Sn2 Ag1B 0.000(1) . .
Ag1A Sn2 Ag1B 0.000(1) 18_545 18_545
Ag1A Sn2 Ag1B 180.000(1) . 18_545
Ag1B Sn2 Ag1B 180.0 . 18_545
Ag1A Sn2 S2 106.59(6) 18_545 23_545
Ag1A Sn2 S2 73.41(6) . 23_545
Ag1B Sn2 S2 73.41(6) . 23_545
Ag1B Sn2 S2 106.59(6) 18_545 23_545
Ag1A Sn2 S2 106.59(6) 18_545 48_544
Ag1A Sn2 S2 73.41(6) . 48_544
Ag1B Sn2 S2 73.41(6) . 48_544
Ag1B Sn2 S2 106.59(6) 18_545 48_544
S2 Sn2 S2 146.82(12) 23_545 48_544
Ag1A Sn2 S2 73.41(6) 18_545 30_445
Ag1A Sn2 S2 106.59(6) . 30_445
Ag1B Sn2 S2 106.59(6) . 30_445
Ag1B Sn2 S2 73.41(6) 18_545 30_445
S2 Sn2 S2 94.67(3) 23_545 30_445
S2 Sn2 S2 94.67(3) 48_544 30_445
Ag1A Sn2 S2 73.41(6) 18_545 5
Ag1A Sn2 S2 106.59(6) . 5
Ag1B Sn2 S2 106.59(6) . 5
Ag1B Sn2 S2 73.41(6) 18_545 5
S2 Sn2 S2 94.67(3) 23_545 5
S2 Sn2 S2 94.67(3) 48_544 5
S2 Sn2 S2 146.82(12) 30_445 5
Ag1A Sn2 Sr1 63.500(1) 18_545 21
Ag1A Sn2 Sr1 116.500(1) . 21
Ag1B Sn2 Sr1 116.500(1) . 21
Ag1B Sn2 Sr1 63.500(1) 18_545 21
S2 Sn2 Sr1 151.84(7) 23_545 21
S2 Sn2 Sr1 51.18(6) 48_544 21
S2 Sn2 Sr1 106.32(7) 30_445 21
S2 Sn2 Sr1 57.61(6) 5 21
Ag1A Sn2 Sr1 116.500(1) 18_545 5
Ag1A Sn2 Sr1 63.500(1) . 5
Ag1B Sn2 Sr1 63.500(1) . 5
Ag1B Sn2 Sr1 116.500(1) 18_545 5
S2 Sn2 Sr1 57.61(6) 23_545 5
S2 Sn2 Sr1 106.32(7) 48_544 5
S2 Sn2 Sr1 151.84(7) 30_445 5
S2 Sn2 Sr1 51.18(6) 5 5
Sr1 Sn2 Sr1 101.484(1) 21 5
Ag1A Sn2 Sr1 63.500(1) 18_545 46_444
Ag1A Sn2 Sr1 116.500(1) . 46_444
Ag1B Sn2 Sr1 116.500(1) . 46_444
Ag1B Sn2 Sr1 63.500(1) 18_545 46_444
S2 Sn2 Sr1 51.18(6) 23_545 46_444
S2 Sn2 Sr1 151.84(7) 48_544 46_444
S2 Sn2 Sr1 57.61(6) 30_445 46_444
S2 Sn2 Sr1 106.32(7) 5 46_444
Sr1 Sn2 Sr1 127.000(2) 21 46_444
Sr1 Sn2 Sr1 101.484(1) 5 46_444
Ag1A Sn2 Sr1 116.500(1) 18_545 30_445
Ag1A Sn2 Sr1 63.500(1) . 30_445
Ag1B Sn2 Sr1 63.500(1) . 30_445
Ag1B Sn2 Sr1 116.500(1) 18_545 30_445
S2 Sn2 Sr1 106.32(7) 23_545 30_445
S2 Sn2 Sr1 57.61(7) 48_544 30_445
S2 Sn2 Sr1 51.18(6) 30_445 30_445
S2 Sn2 Sr1 151.84(7) 5 30_445
Sr1 Sn2 Sr1 101.484(1) 21 30_445
Sr1 Sn2 Sr1 127.000(2) 5 30_445
Sr1 Sn2 Sr1 101.484(1) 46_444 30_445
Sn2 Ag1A Ag1B 180.000(1) . .
Sn2 Ag1A Ag1A 0.0 . 18_545
Ag1B Ag1A Ag1A 180.000(1) . 18_545
Sn2 Ag1A Ag1B 0.000(1) . 18_545
Ag1B Ag1A Ag1B 180.0 . 18_545
Ag1A Ag1A Ag1B 0.0 18_545 18_545
Sn2 Ag1A S2 90.9(3) . 48_544
Ag1B Ag1A S2 89.1(3) . 48_544
Ag1A Ag1A S2 90.9(3) 18_545 48_544
Ag1B Ag1A S2 90.9(3) 18_545 48_544
Sn2 Ag1A S2 90.9(3) . 23_545
Ag1B Ag1A S2 89.1(3) . 23_545
Ag1A Ag1A S2 90.9(3) 18_545 23_545
Ag1B Ag1A S2 90.9(3) 18_545 23_545
S2 Ag1A S2 178.3(6) 48_544 23_545
Sn2 Ag1A S2 59.8(2) . 30_445
Ag1B Ag1A S2 120.2(2) . 30_445
Ag1A Ag1A S2 59.8(2) 18_545 30_445
Ag1B Ag1A S2 59.8(2) 18_545 30_445
S2 Ag1A S2 90.43(14) 48_544 30_445
S2 Ag1A S2 90.43(14) 23_545 30_445
Sn2 Ag1A S2 59.8(2) . 5
Ag1B Ag1A S2 120.2(2) . 5
Ag1A Ag1A S2 59.8(2) 18_545 5
Ag1B Ag1A S2 59.8(2) 18_545 5
S2 Ag1A S2 90.43(14) 48_544 5
S2 Ag1A S2 90.43(14) 23_545 5
S2 Ag1A S2 119.7(4) 30_445 5
Sn2 Ag1A Sn1 111.55(18) . .
Ag1B Ag1A Sn1 68.45(18) . .
Ag1A Ag1A Sn1 111.55(18) 18_545 .
Ag1B Ag1A Sn1 111.55(18) 18_545 .
S2 Ag1A Sn1 41.34(10) 48_544 .
S2 Ag1A Sn1 137.7(2) 23_545 .
S2 Ag1A Sn1 131.72(8) 30_445 .
S2 Ag1A Sn1 72.75(6) 5 .
Ag1A Ag1B Sn2 0.000(1) . .
Ag1A Ag1B Ag1A 0.0 . 18_545
Sn2 Ag1B Ag1A 0.0 . 18_545
Ag1A Ag1B S2 69.9(2) . 48_544
Sn2 Ag1B S2 69.9(2) . 48_544
Ag1A Ag1B S2 69.9(2) 18_545 48_544
Ag1A Ag1B S2 69.9(2) . 23_545
Sn2 Ag1B S2 69.9(2) . 23_545
Ag1A Ag1B S2 69.9(2) 18_545 23_545
S2 Ag1B S2 139.8(5) 48_544 23_545
Ag1A Ag1B S1 124.36(19) . 28_445
Sn2 Ag1B S1 124.36(19) . 28_445
Ag1A Ag1B S1 124.36(19) 18_545 28_445
S2 Ag1B S1 116.19(13) 48_544 28_445
S2 Ag1B S1 86.95(12) 23_545 28_445
Ag1A Ag1B S1 124.36(19) . .
Sn2 Ag1B S1 124.36(19) . .
Ag1A Ag1B S1 124.36(19) 18_545 .
S2 Ag1B S1 86.95(12) 48_544 .
S2 Ag1B S1 116.19(13) 23_545 .
S1 Ag1B S1 111.3(4) 28_445 .
Ag1A Ag1B Ag1B 0.000(1) . 18_545
Sn2 Ag1B Ag1B 0.0 . 18_545
Ag1A Ag1B Ag1B 0.0 18_545 18_545
S2 Ag1B Ag1B 69.9(2) 48_544 18_545
S2 Ag1B Ag1B 69.9(2) 23_545 18_545
S1 Ag1B Ag1B 124.36(19) 28_445 18_545
S1 Ag1B Ag1B 124.36(19) . 18_545
Ag1A Ag1B Sn1 96.5(2) . .
Sn2 Ag1B Sn1 96.5(2) . .
Ag1A Ag1B Sn1 96.5(2) 18_545 .
S2 Ag1B Sn1 44.88(6) 48_544 .
S2 Ag1B Sn1 141.88(16) 23_545 .
S1 Ag1B Sn1 127.6(3) 28_445 .
S1 Ag1B Sn1 42.37(9) . .
Ag1B Ag1B Sn1 96.5(2) 18_545 .
Sn1 S1 Sr1 113.44(8) . 9
Sn1 S1 Sr1 113.44(8) . 5
Sr1 S1 Sr1 105.23(9) 9 5
Sn1 S1 Sr1 113.44(8) . .
Sr1 S1 Sr1 105.23(9) 9 .
Sr1 S1 Sr1 105.23(9) 5 .
Sn1 S1 Ag1B 75.45(13) . 9
Sr1 S1 Ag1B 68.37(18) 9 9
Sr1 S1 Ag1B 170.9(2) 5 9
Sr1 S1 Ag1B 71.39(8) . 9
Sn1 S1 Ag1B 75.45(13) . 5
Sr1 S1 Ag1B 71.39(8) 9 5
Sr1 S1 Ag1B 68.37(18) 5 5
Sr1 S1 Ag1B 170.9(2) . 5
Ag1B S1 Ag1B 113.91(11) 9 5
Sn1 S1 Ag1B 75.45(13) . .
Sr1 S1 Ag1B 170.9(2) 9 .
Sr1 S1 Ag1B 71.39(8) 5 .
Sr1 S1 Ag1B 68.37(18) . .
Ag1B S1 Ag1B 113.91(11) 9 .
Ag1B S1 Ag1B 113.91(11) 5 .
Sn1 S1 Ag1A 69.12(9) . .
Sr1 S1 Ag1A 171.27(9) 9 .
Sr1 S1 Ag1A 66.56(5) 5 .
Sr1 S1 Ag1A 80.50(13) . .
Ag1B S1 Ag1A 120.1(2) 9 .
Ag1B S1 Ag1A 101.94(15) 5 .
Ag1B S1 Ag1A 12.12(19) . .
Sn1 S1 Ag1A 69.12(9) . 9
Sr1 S1 Ag1A 80.50(13) 9 9
Sr1 S1 Ag1A 171.27(9) 5 9
Sr1 S1 Ag1A 66.56(5) . 9
Ag1B S1 Ag1A 12.12(19) 9 9
Ag1B S1 Ag1A 120.1(2) 5 9
Ag1B S1 Ag1A 101.94(15) . 9
Ag1A S1 Ag1A 108.02(10) . 9
Sn1 S1 Ag1A 69.12(9) . 5
Sr1 S1 Ag1A 66.56(5) 9 5
Sr1 S1 Ag1A 80.50(13) 5 5
Sr1 S1 Ag1A 171.27(9) . 5
Ag1B S1 Ag1A 101.94(15) 9 5
Ag1B S1 Ag1A 12.12(19) 5 5
Ag1B S1 Ag1A 120.1(2) . 5
Ag1A S1 Ag1A 108.02(10) . 5
Ag1A S1 Ag1A 108.02(10) 9 5
Sn1 S1 Ag1 66.00(6) . 5
Sr1 S1 Ag1 64.336(17) 9 5
Sr1 S1 Ag1 87.02(3) 5 5
Sr1 S1 Ag1 166.06(2) . 5
Ag1B S1 Ag1 95.49(10) 9 5
Ag1B S1 Ag1 18.65(18) 5 5
Ag1B S1 Ag1 123.0(2) . 5
Ag1A S1 Ag1 111.04(15) . 5
Ag1A S1 Ag1 101.50(8) 9 5
Ag1A S1 Ag1 6.53(13) 5 5
Sn1 S1 Ag1 66.00(6) . 9
Sr1 S1 Ag1 87.02(3) 9 9
Sr1 S1 Ag1 166.06(2) 5 9
Sr1 S1 Ag1 64.336(17) . 9
Ag1B S1 Ag1 18.65(18) 9 9
Ag1B S1 Ag1 123.0(2) 5 9
Ag1B S1 Ag1 95.49(10) . 9
Ag1A S1 Ag1 101.50(8) . 9
Ag1A S1 Ag1 6.53(13) 9 9
Ag1A S1 Ag1 111.04(15) 5 9
Ag1 S1 Ag1 104.58(6) 5 9
Sn1 S2 Ag1A 95.73(18) 15_455 22_455
Sn1 S2 Ag1 103.98(10) 15_455 9
Ag1A S2 Ag1 15.7(3) 22_455 9
Sn1 S2 Sn2 103.98(10) 15_455 9
Ag1A S2 Sn2 15.7(3) 22_455 9
Ag1 S2 Sn2 0.0 9 9
Sn1 S2 Ag1B 84.33(15) 15_455 22_455
Ag1A S2 Ag1B 21.0(3) 22_455 22_455
Ag1 S2 Ag1B 36.7(2) 9 22_455
Sn2 S2 Ag1B 36.7(2) 9 22_455
Sn1 S2 Ag1A 110.46(14) 15_455 9
Ag1A S2 Ag1A 29.3(5) 22_455 9
Ag1 S2 Ag1A 13.6(2) 9 9
Sn2 S2 Ag1A 13.6(2) 9 9
Ag1B S2 Ag1A 50.3(4) 22_455 9
Sn1 S2 Sr1 89.29(8) 15_455 30_445
Ag1A S2 Sr1 153.2(2) 22_455 30_445
Ag1 S2 Sr1 161.67(11) 9 30_445
Sn2 S2 Sr1 161.67(11) 9 30_445
Ag1B S2 Sr1 135.6(2) 22_455 30_445
Ag1A S2 Sr1 160.24(14) 9 30_445
Sn1 S2 Sr1 87.49(9) 15_455 .
Ag1A S2 Sr1 102.0(2) 22_455 .
Ag1 S2 Sr1 88.88(8) 9 .
Sn2 S2 Sr1 88.88(8) 9 .
Ag1B S2 Sr1 119.0(2) 22_455 .
Ag1A S2 Sr1 77.57(19) 9 .
Sr1 S2 Sr1 104.50(8) 30_445 .
Sn1 S2 Sr1 128.99(10) 15_455 13
Ag1A S2 Sr1 77.42(11) 22_455 13
Ag1 S2 Sr1 82.82(7) 9 13
Sn2 S2 Sr1 82.82(7) 9 13
Ag1B S2 Sr1 71.63(8) 22_455 13
Ag1A S2 Sr1 87.87(11) 9 13
Sr1 S2 Sr1 78.99(8) 30_445 13
Sr1 S2 Sr1 143.52(10) . 13
Sn1 S2 Ag1B 116.05(11) 15_455 9
Ag1A S2 Ag1B 43.0(3) 22_455 9
Ag1 S2 Ag1B 27.30(14) 9 9
Sn2 S2 Ag1B 27.30(14) 9 9
Ag1B S2 Ag1B 64.0(4) 22_455 9
Ag1A S2 Ag1B 13.7(2) 9 9
Sr1 S2 Ag1B 151.56(15) 30_445 9
Sr1 S2 Ag1B 66.34(12) . 9
Sr1 S2 Ag1B 93.09(9) 13 9
Sn1 S2 Ag1B 124.18(12) 15_455 .
Ag1A S2 Ag1B 131.7(3) 22_455 .
Ag1 S2 Ag1B 117.19(10) 9 .
Sn2 S2 Ag1B 117.19(10) 9 .
Ag1B S2 Ag1B 149.7(2) 22_455 .
Ag1A S2 Ag1B 104.4(2) 9 .
Sr1 S2 Ag1B 62.26(10) 30_445 .
Sr1 S2 Ag1B 59.10(15) . .
Sr1 S2 Ag1B 93.61(14) 13 .
Ag1B S2 Ag1B 91.4(2) 9 .
Sn1 S2 Ag1A 128.15(10) 15_455 .
Ag1A S2 Ag1A 133.0(2) 22_455 .
Ag1 S2 Ag1A 119.96(9) 9 .
Sn2 S2 Ag1A 119.96(9) 9 .
Ag1B S2 Ag1A 147.51(17) 22_455 .
Ag1A S2 Ag1A 108.2(2) 9 .
Sr1 S2 Ag1A 56.45(7) 30_445 .
Sr1 S2 Ag1A 68.54(11) . .
Sr1 S2 Ag1A 85.10(11) 13 .
Ag1B S2 Ag1A 95.95(16) 9 .
Ag1B S2 Ag1A 9.44(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 S2 3.058(3) 36_454
Sr1 S2 3.058(3) 10_545
Sr1 S1 3.082(2) .
Sr1 S1 3.082(2) 28_445
Sr1 S2 3.136(3) .
Sr1 S2 3.136(3) 28_445
Sr1 S2 3.425(3) 37_444
Sr1 S2 3.425(3) 15_455
Sr1 Ag1B 3.471(12) .
Sr1 Ag1B 3.6043(5) 10_545
Sr1 Ag1B 3.6043(5) 9
Sr1 Ag1A 3.764(4) 10_545
Sn1 S1 2.358(5) .
Sn1 S2 2.402(3) 48_544
Sn1 S2 2.402(3) 44_454
Sn1 S2 2.402(3) 40_445
Sn1 Ag1B 3.3869(14) 5
Sn1 Ag1B 3.3869(14) 9
Sn1 Ag1B 3.3869(14) .
Sn1 Ag1A 3.618(4) .
Sn1 Ag1A 3.618(4) 5
Sn1 Ag1A 3.618(4) 9
Sn1 Sr1 3.8653(9) 21
Sn1 Sr1 3.8653(9) 17
Sn2 Ag1A 0.701(12) 18_545
Sn2 Ag1A 0.701(12) .
Sn2 Ag1B 1.645(12) .
Sn2 Ag1B 1.645(12) 18_545
Sn2 S2 2.584(3) 23_545
Sn2 S2 2.584(3) 48_544
Sn2 S2 2.584(3) 30_445
Sn2 S2 2.584(3) 5
Sn2 Sr1 4.02391(15) 21
Sn2 Sr1 4.02391(16) 5
Sn2 Sr1 4.02391(16) 46_444
Sn2 Sr1 4.02391(16) 30_445
Ag1A Ag1B 0.944(14) .
Ag1A Ag1A 1.40(2) 18_545
Ag1A Ag1B 2.345(19) 18_545
Ag1A S2 2.476(3) 48_544
Ag1A S2 2.476(3) 23_545
Ag1A S2 2.864(7) 30_445
Ag1A S2 2.864(7) 5
Ag1B Ag1A 2.345(19) 18_545
Ag1B S2 2.637(5) 48_544
Ag1B S2 2.637(5) 23_545
Ag1B S1 3.095(7) 28_445
Ag1B S1 3.095(7) .
Ag1B Ag1B 3.29(2) 18_545
S1 Sr1 3.082(2) 9
S1 Sr1 3.082(2) 5
S1 Ag1B 3.095(7) 9
S1 Ag1B 3.095(7) 5
S1 Ag1A 3.710(9) 9
S1 Ag1A 3.710(9) 5
S1 Ag1 4.2458(18) 5
S1 Ag1 4.2458(18) 9
S2 Sn1 2.402(3) 15_455
S2 Ag1A 2.476(3) 22_455
S2 Ag1 2.584(3) 9
S2 Sn2 2.584(3) 9
S2 Ag1B 2.637(5) 22_455
S2 Ag1A 2.864(7) 9
S2 Sr1 3.058(3) 30_445
S2 Sr1 3.425(3) 13
S2 Ag1B 3.436(9) 9
