 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'pyrostilpnite'
_chemical_compound_source         'Plaka mine, Lavrion, Greece'
_chemical_formula_analytical
;      
Ag3 S3 Sb
; 
_chemical_formula_sum
 'Ag3 S3 Sb' 
_chemical_formula_weight          541.54

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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    6.8629(6)
_cell_length_b                    15.8800(14)
_cell_length_c                    6.2711(5)
_cell_angle_alpha                 90
_cell_angle_beta                  117.087(2)
_cell_angle_gamma                 90
_cell_volume                      608.48(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     9985
_cell_measurement_theta_min       2.565
_cell_measurement_theta_max       33.118
 
_exptl_crystal_description        'anhedral'
_exptl_crystal_colour             'orange'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     5.911          
_exptl_crystal_F_000              960
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.080
_exptl_crystal_size_min           0.075
_exptl_absorpt_coefficient_mu     14.788
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.251
_exptl_absorpt_correction_T_max   0.330
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Smart Breeze'
_diffrn_reflns_number             14626
_diffrn_reflns_av_unetI/netI      0.0234
_diffrn_reflns_av_R_equivalents   0.0347
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          1.282
_diffrn_reflns_theta_max          33.119
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.946
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.946
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.946
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              2097
_reflns_number_gt                 2047
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection      'Apex3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement      'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_reduction       'Apex3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0091P)²+5.8811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          2097
_refine_ls_number_parameters      65
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0292
_refine_ls_R_factor_gt            0.0282
_refine_ls_wR_factor_ref          0.0629
_refine_ls_wR_factor_gt           0.0626
_refine_ls_goodness_of_fit_ref    1.112
_refine_ls_restrained_S_all       1.112
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ag1 Ag 0.03667(11) 0.31355(4) 0.26401(13) 0.04341(15) Uani 1 1 d . . . . .
Ag2 Ag 0.47170(13) 0.24028(4) 0.28353(13) 0.04739(17) Uani 1 1 d . . . . .
Ag3 Ag -0.40374(8) 0.09234(4) 0.05492(11) 0.03853(13) Uani 1 1 d . . . . .
Sb Sb 0.19754(6) 0.05211(2) 0.37670(7) 0.01776(7) Uani 1 1 d . . . . .
S1 S 0.2184(2) 0.05960(9) -0.0043(2) 0.0202(2) Uani 1 1 d . . . . .
S2 S -0.4626(2) 0.13633(9) 0.5971(2) 0.0207(3) Uani 1 1 d . . . . .
S3 S -0.0558(2) 0.16695(9) 0.3177(3) 0.0225(3) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Ag1 S1 2.4645(15) 4_566 ?
Ag1 S3 2.4760(16) . ?
Ag1 S3 2.5911(18) 4_565 ?
Ag1 Ag2 3.1543(10) . ?
Ag1 S2 3.1943(15) 4_565 ?
Ag1 Ag2 3.3765(11) 4_566 ?
Ag1 Ag1 3.7289(6) 4_565 ?
Ag1 Ag1 3.7289(7) 4_566 ?
Ag1 Ag3 3.7323(9) 4_666 ?
Ag1 Sb 3.7565(8) 4_565 ?
Ag1 Ag2 3.7688(11) 4_465 ?
Ag1 S3 3.8161(18) 4_566 ?
Ag2 S2 2.4265(15) 4_665 ?
Ag2 S2 2.4471(16) 1_655 ?
Ag2 Ag3 3.0604(10) 4_666 ?
Ag2 Ag3 3.0694(9) 1_655 ?
Ag2 Ag2 3.1507(3) 4_566 ?
Ag2 Ag2 3.1507(3) 4_565 ?
Ag2 S3 3.3593(16) 1_655 ?
Ag2 S1 3.4140(16) . ?
Ag2 Sb 3.7165(8) . ?
Ag2 S3 3.7438(17) 4_666 ?
Ag3 S3 2.4976(15) . ?
Ag3 S1 2.5013(15) 1_455 ?
Ag3 S2 2.7993(16) 1_554 ?
Ag3 S1 2.8123(15) 3 ?
Ag3 Ag3 3.1612(11) 3_455 ?
Ag3 S2 3.6694(16) . ?
Ag3 Sb 3.7316(7) . ?
Ag3 Sb 3.9212(8) 3_556 ?
Ag3 Sb 3.9226(8) 1_454 ?
Sb S3 2.4288(15) . ?
Sb S1 2.4606(14) . ?
Sb S2 2.4907(14) 1_655 ?
 
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
S1 Ag1 S3 141.31(6) 4_566 . ?
S1 Ag1 S3 110.39(5) 4_566 4_565 ?
S3 Ag1 S3 107.91(5) . 4_565 ?
S1 Ag1 Ag2 93.59(4) 4_566 . ?
S3 Ag1 Ag2 86.82(4) . . ?
S3 Ag1 Ag2 81.25(4) 4_565 . ?
S1 Ag1 S2 99.72(5) 4_566 4_565 ?
S3 Ag1 S2 88.61(5) . 4_565 ?
S3 Ag1 S2 85.29(5) 4_565 4_565 ?
Ag2 Ag1 S2 163.69(4) . 4_565 ?
S1 Ag1 Ag2 69.53(4) 4_566 4_566 ?
S3 Ag1 Ag2 78.43(4) . 4_566 ?
S3 Ag1 Ag2 138.29(4) 4_565 4_566 ?
Ag2 Ag1 Ag2 57.569(19) . 4_566 ?
S2 Ag1 Ag2 136.43(4) 4_565 4_566 ?
S1 Ag1 Ag1 138.10(4) 4_566 4_565 ?
S3 Ag1 Ag1 72.76(4) . 4_565 ?
S3 Ag1 Ag1 41.43(3) 4_565 4_565 ?
Ag2 Ag1 Ag1 58.03(2) . 4_565 ?
S2 Ag1 Ag1 105.67(3) 4_565 4_565 ?
Ag2 Ag1 Ag1 109.62(2) 4_566 4_565 ?
S1 Ag1 Ag1 98.07(4) 4_566 4_566 ?
S3 Ag1 Ag1 43.83(4) . 4_566 ?
S3 Ag1 Ag1 151.54(4) 4_565 4_566 ?
Ag2 Ag1 Ag1 97.48(2) . 4_566 ?
S2 Ag1 Ag1 89.98(3) 4_565 4_566 ?
Ag2 Ag1 Ag1 52.423(17) 4_566 4_566 ?
Ag1 Ag1 Ag1 114.46(3) 4_565 4_566 ?
S1 Ag1 Ag3 41.65(4) 4_566 4_666 ?
S3 Ag1 Ag3 125.48(4) . 4_666 ?
S3 Ag1 Ag3 99.87(4) 4_565 4_666 ?
Ag2 Ag1 Ag3 51.95(2) . 4_666 ?
S2 Ag1 Ag3 140.52(3) 4_565 4_666 ?
Ag2 Ag1 Ag3 50.860(18) 4_566 4_666 ?
Ag1 Ag1 Ag3 103.517(14) 4_565 4_666 ?
Ag1 Ag1 Ag3 101.519(14) 4_566 4_666 ?
S1 Ag1 Sb 72.43(4) 4_566 4_565 ?
S3 Ag1 Sb 142.27(4) . 4_565 ?
S3 Ag1 Sb 39.94(3) 4_565 4_565 ?
Ag2 Ag1 Sb 71.513(18) . 4_565 ?
S2 Ag1 Sb 103.53(3) 4_565 4_565 ?
Ag2 Ag1 Sb 112.12(2) 4_566 4_565 ?
Ag1 Ag1 Sb 69.584(13) 4_565 4_565 ?
Ag1 Ag1 Sb 164.490(12) 4_566 4_565 ?
Ag3 Ag1 Sb 63.172(15) 4_666 4_565 ?
S1 Ag1 Ag2 135.80(4) 4_566 4_465 ?
S3 Ag1 Ag2 70.21(4) . 4_465 ?
S3 Ag1 Ag2 60.45(4) 4_565 4_465 ?
Ag2 Ag1 Ag2 123.94(3) . 4_465 ?
S2 Ag1 Ag2 40.09(3) 4_565 4_465 ?
Ag2 Ag1 Ag2 148.19(3) 4_566 4_465 ?
Ag1 Ag1 Ag2 66.351(15) 4_565 4_465 ?
Ag1 Ag1 Ag2 98.951(18) 4_566 4_465 ?
Ag3 Ag1 Ag2 159.49(3) 4_666 4_465 ?
Sb Ag1 Ag2 96.32(2) 4_565 4_465 ?
S1 Ag1 S3 69.29(4) 4_566 4_566 ?
S3 Ag1 S3 78.08(5) . 4_566 ?
S3 Ag1 S3 155.88(6) 4_565 4_566 ?
Ag2 Ag1 S3 122.77(3) . 4_566 ?
S2 Ag1 S3 71.33(4) 4_565 4_566 ?
Ag2 Ag1 S3 65.35(3) 4_566 4_566 ?
Ag1 Ag1 S3 150.78(3) 4_565 4_566 ?
Ag1 Ag1 S3 38.29(2) 4_566 4_566 ?
Ag3 Ag1 S3 94.77(3) 4_666 4_566 ?
Sb Ag1 S3 139.63(3) 4_565 4_566 ?
Ag2 Ag1 S3 102.07(3) 4_465 4_566 ?
S2 Ag2 S2 157.69(7) 4_665 1_655 ?
S2 Ag2 Ag3 60.04(4) 4_665 4_666 ?
S2 Ag2 Ag3 103.67(4) 1_655 4_666 ?
S2 Ag2 Ag3 103.93(4) 4_665 1_655 ?
S2 Ag2 Ag3 82.56(4) 1_655 1_655 ?
Ag3 Ag2 Ag3 149.07(3) 4_666 1_655 ?
S2 Ag2 Ag2 118.98(5) 4_665 4_566 ?
S2 Ag2 Ag2 49.44(4) 1_655 4_566 ?
Ag3 Ag2 Ag2 59.21(3) 4_666 4_566 ?
Ag3 Ag2 Ag2 131.76(3) 1_655 4_566 ?
S2 Ag2 Ag2 50.01(4) 4_665 4_565 ?
S2 Ag2 Ag2 141.48(5) 1_655 4_565 ?
Ag3 Ag2 Ag2 109.99(3) 4_666 4_565 ?
Ag3 Ag2 Ag2 58.93(2) 1_655 4_565 ?
Ag2 Ag2 Ag2 168.76(5) 4_566 4_565 ?
S2 Ag2 Ag1 93.65(4) 4_665 . ?
S2 Ag2 Ag1 96.01(4) 1_655 . ?
Ag3 Ag2 Ag1 73.80(2) 4_666 . ?
Ag3 Ag2 Ag1 136.40(3) 1_655 . ?
Ag2 Ag2 Ag1 64.76(2) 4_566 . ?
Ag2 Ag2 Ag1 110.74(2) 4_565 . ?
S2 Ag2 S3 85.70(5) 4_665 1_655 ?
S2 Ag2 S3 84.01(5) 1_655 1_655 ?
Ag3 Ag2 S3 104.39(4) 4_666 1_655 ?
Ag3 Ag2 S3 45.45(3) 1_655 1_655 ?
Ag2 Ag2 S3 114.07(3) 4_566 1_655 ?
Ag2 Ag2 S3 70.13(3) 4_565 1_655 ?
Ag1 Ag2 S3 178.15(4) . 1_655 ?
S2 Ag2 Ag1 90.93(4) 4_665 4_565 ?
S2 Ag2 Ag1 111.29(4) 1_655 4_565 ?
Ag3 Ag2 Ag1 131.06(3) 4_666 4_565 ?
Ag3 Ag2 Ag1 70.58(2) 1_655 4_565 ?
Ag2 Ag2 Ag1 125.757(18) 4_566 4_565 ?
Ag2 Ag2 Ag1 57.671(18) 4_565 4_565 ?
Ag1 Ag2 Ag1 69.54(2) . 4_565 ?
S3 Ag2 Ag1 112.18(4) 1_655 4_565 ?
S2 Ag2 S1 125.84(5) 4_665 . ?
S2 Ag2 S1 73.81(4) 1_655 . ?
Ag3 Ag2 S1 165.91(4) 4_666 . ?
Ag3 Ag2 S1 45.00(3) 1_655 . ?
Ag2 Ag2 S1 112.19(3) 4_566 . ?
Ag2 Ag2 S1 77.69(3) 4_565 . ?
Ag1 Ag2 S1 92.54(3) . . ?
S3 Ag2 S1 89.24(4) 1_655 . ?
Ag1 Ag2 S1 42.56(3) 4_565 . ?
S2 Ag2 Sb 160.62(5) 4_665 . ?
S2 Ag2 Sb 41.62(3) 1_655 . ?
Ag3 Ag2 Sb 130.09(2) 4_666 . ?
Ag3 Ag2 Sb 74.136(19) 1_655 . ?
Ag2 Ag2 Sb 72.112(18) 4_566 . ?
Ag2 Ag2 Sb 117.68(3) 4_565 . ?
Ag1 Ag2 Sb 76.39(2) . . ?
S3 Ag2 Sb 104.73(3) 1_655 . ?
Ag1 Ag2 Sb 70.099(19) 4_565 . ?
S1 Ag2 Sb 40.09(2) . . ?
S2 Ag2 S3 80.68(4) 4_665 4_666 ?
S2 Ag2 S3 77.22(5) 1_655 4_666 ?
Ag3 Ag2 S3 41.57(3) 4_666 4_666 ?
Ag3 Ag2 S3 114.03(3) 1_655 4_666 ?
Ag2 Ag2 S3 57.55(3) 4_566 4_666 ?
Ag2 Ag2 S3 117.35(3) 4_565 4_666 ?
Ag1 Ag2 S3 107.97(3) . 4_666 ?
S3 Ag2 S3 70.22(4) 1_655 4_666 ?
Ag1 Ag2 S3 171.16(3) 4_565 4_666 ?
S1 Ag2 S3 145.99(4) . 4_666 ?
Sb Ag2 S3 118.03(3) . 4_666 ?
S3 Ag3 S1 144.26(5) . 1_455 ?
S3 Ag3 S2 101.92(5) . 1_554 ?
S1 Ag3 S2 104.12(5) 1_455 1_554 ?
S3 Ag3 S1 97.80(5) . 3 ?
S1 Ag3 S1 107.25(4) 1_455 3 ?
S2 Ag3 S1 87.70(4) 1_554 3 ?
S3 Ag3 Ag2 84.03(4) . 4_465 ?
S1 Ag3 Ag2 95.15(4) 1_455 4_465 ?
S2 Ag3 Ag2 48.67(3) 1_554 4_465 ?
S1 Ag3 Ag2 135.11(4) 3 4_465 ?
S3 Ag3 Ag2 73.42(4) . 1_455 ?
S1 Ag3 Ag2 74.81(4) 1_455 1_455 ?
S2 Ag3 Ag2 110.31(4) 1_554 1_455 ?
S1 Ag3 Ag2 161.07(4) 3 1_455 ?
Ag2 Ag3 Ag2 61.859(13) 4_465 1_455 ?
S3 Ag3 Ag3 139.73(5) . 3_455 ?
S1 Ag3 Ag3 58.17(4) 1_455 3_455 ?
S2 Ag3 Ag3 99.05(4) 1_554 3_455 ?
S1 Ag3 Ag3 49.08(3) 3 3_455 ?
Ag2 Ag3 Ag3 134.54(3) 4_465 3_455 ?
Ag2 Ag3 Ag3 129.36(3) 1_455 3_455 ?
S3 Ag3 S2 76.93(4) . . ?
S1 Ag3 S2 68.47(4) 1_455 . ?
S2 Ag3 S2 151.33(5) 1_554 . ?
S1 Ag3 S2 120.95(4) 3 . ?
Ag2 Ag3 S2 103.25(3) 4_465 . ?
Ag2 Ag3 S2 41.40(3) 1_455 . ?
Ag3 Ag3 S2 99.62(3) 3_455 . ?
S3 Ag3 Sb 40.07(3) . . ?
S1 Ag3 Sb 149.45(4) 1_455 . ?
S2 Ag3 Sb 101.83(3) 1_554 . ?
S1 Ag3 Sb 57.89(3) 3 . ?
Ag2 Ag3 Sb 114.17(2) 4_465 . ?
Ag2 Ag3 Sb 110.67(2) 1_455 . ?
Ag3 Ag3 Sb 102.04(3) 3_455 . ?
S2 Ag3 Sb 95.32(3) . . ?
S3 Ag3 Ag1 126.47(4) . 4_465 ?
S1 Ag3 Ag1 40.90(3) 1_455 4_465 ?
S2 Ag3 Ag1 76.29(3) 1_554 4_465 ?
S1 Ag3 Ag1 134.91(4) 3 4_465 ?
Ag2 Ag3 Ag1 54.25(2) 4_465 4_465 ?
Ag2 Ag3 Ag1 58.56(2) 1_455 4_465 ?
Ag3 Ag3 Ag1 91.72(2) 3_455 4_465 ?
S2 Ag3 Ag1 81.59(3) . 4_465 ?
Sb Ag3 Ag1 166.23(2) . 4_465 ?
S3 Ag3 Sb 80.61(4) . 3_556 ?
S1 Ag3 Sb 86.22(4) 1_455 3_556 ?
S2 Ag3 Sb 154.42(4) 1_554 3_556 ?
S1 Ag3 Sb 66.80(3) 3 3_556 ?
Ag2 Ag3 Sb 155.14(2) 4_465 3_556 ?
Ag2 Ag3 Sb 94.89(2) 1_455 3_556 ?
Ag3 Ag3 Sb 66.26(2) 3_455 3_556 ?
S2 Ag3 Sb 54.23(3) . 3_556 ?
Sb Ag3 Sb 63.626(13) . 3_556 ?
Ag1 Ag3 Sb 122.935(19) 4_465 3_556 ?
S3 Ag3 Sb 141.09(4) . 1_454 ?
S1 Ag3 Sb 68.96(3) 1_455 1_454 ?
S2 Ag3 Sb 39.20(3) 1_554 1_454 ?
S1 Ag3 Sb 82.29(3) 3 1_454 ?
Ag2 Ag3 Sb 70.013(19) 4_465 1_454 ?
Ag2 Ag3 Sb 115.21(2) 1_455 1_454 ?
Ag3 Ag3 Sb 66.21(2) 3_455 1_454 ?
S2 Ag3 Sb 135.97(3) . 1_454 ?
Sb Ag3 Sb 127.74(2) . 1_454 ?
Ag1 Ag3 Sb 58.716(15) 4_465 1_454 ?
Sb Ag3 Sb 132.466(16) 3_556 1_454 ?
S3 Sb S1 99.79(5) . . ?
S3 Sb S2 96.07(5) . 1_655 ?
S1 Sb S2 93.39(5) . 1_655 ?
S3 Sb Ag2 75.58(4) . . ?
S1 Sb Ag2 63.32(4) . . ?
S2 Sb Ag2 40.74(4) 1_655 . ?
S3 Sb Ag3 41.45(4) . . ?
S1 Sb Ag3 90.32(4) . . ?
S2 Sb Ag3 137.20(4) 1_655 . ?
Ag2 Sb Ag3 106.959(17) . . ?
S3 Sb Ag1 43.22(4) . 4_566 ?
S1 Sb Ag1 139.87(4) . 4_566 ?
S2 Sb Ag1 79.21(4) 1_655 4_566 ?
Ag2 Sb Ag1 87.932(17) . 4_566 ?
Ag3 Sb Ag1 70.987(16) . 4_566 ?
S3 Sb Ag3 120.97(4) . 3_556 ?
S1 Sb Ag3 138.98(4) . 3_556 ?
S2 Sb Ag3 87.16(4) 1_655 3_556 ?
Ag2 Sb Ag3 127.900(18) . 3_556 ?
Ag3 Sb Ag3 116.374(13) . 3_556 ?
Ag1 Sb Ag3 80.513(16) 4_566 3_556 ?
S3 Sb Ag3 98.07(4) . 1_656 ?
S1 Sb Ag3 136.44(4) . 1_656 ?
S2 Sb Ag3 45.26(3) 1_655 1_656 ?
Ag2 Sb Ag3 83.474(17) . 1_656 ?
Ag3 Sb Ag3 127.74(2) . 1_656 ?
Ag1 Sb Ag3 58.112(15) 4_566 1_656 ?
Ag3 Sb Ag3 47.534(16) 3_556 1_656 ?
S3 Sb Ag1 118.90(4) . 2_545 ?
S1 Sb Ag1 91.51(4) . 2_545 ?
S2 Sb Ag1 143.24(4) 1_655 2_545 ?
Ag2 Sb Ag1 153.690(19) . 2_545 ?
Ag3 Sb Ag1 79.106(15) . 2_545 ?
Ag1 Sb Ag1 117.872(14) 4_566 2_545 ?
Ag3 Sb Ag1 66.061(14) 3_556 2_545 ?
Ag3 Sb Ag1 113.583(15) 1_656 2_545 ?
S3 Sb Ag2 65.27(4) . 4_566 ?
S1 Sb Ag2 110.80(4) . 4_566 ?
S2 Sb Ag2 33.68(4) 1_655 4_566 ?
Ag2 Sb Ag2 47.487(8) . 4_566 ?
Ag3 Sb Ag2 106.393(16) . 4_566 ?
Ag1 Sb Ag2 47.343(15) 4_566 4_566 ?
Ag3 Sb Ag2 91.811(17) 3_556 4_566 ?
Ag3 Sb Ag2 44.996(15) 1_656 4_566 ?
Ag1 Sb Ag2 156.717(18) 2_545 4_566 ?
S3 Sb Ag1 66.19(4) . 4_565 ?
S1 Sb Ag1 34.04(3) . 4_565 ?
S2 Sb Ag1 91.45(4) 1_655 4_565 ?
Ag2 Sb Ag1 51.042(16) . 4_565 ?
Ag3 Sb Ag1 69.088(15) . 4_565 ?
Ag1 Sb Ag1 106.175(16) 4_566 4_565 ?
Ag3 Sb Ag1 172.801(16) 3_556 4_565 ?
Ag3 Sb Ag1 133.747(16) 1_656 4_565 ?
Ag1 Sb Ag1 111.904(14) 2_545 4_565 ?
Ag2 Sb Ag1 90.940(16) 4_566 4_565 ?
S3 Sb Ag3 113.44(4) . 1_655 ?
S1 Sb Ag3 34.13(3) . 1_655 ?
S2 Sb Ag3 61.70(3) 1_655 1_655 ?
Ag2 Sb Ag3 45.738(14) . 1_655 ?
Ag3 Sb Ag3 121.72(2) . 1_655 ?
Ag1 Sb Ag3 133.192(16) 4_566 1_655 ?
Ag3 Sb Ag3 119.363(14) 3_556 1_655 ?
Ag3 Sb Ag3 102.397(16) 1_656 1_655 ?
Ag1 Sb Ag3 108.913(15) 2_545 1_655 ?
Ag2 Sb Ag3 87.756(15) 4_566 1_655 ?
Ag1 Sb Ag3 54.107(13) 4_565 1_655 ?
Sb S1 Ag1 111.99(6) . 4_565 ?
Sb S1 Ag3 112.37(6) . 1_655 ?
Ag1 S1 Ag3 97.45(5) 4_565 1_655 ?
Sb S1 Ag3 107.30(5) . 3 ?
Ag1 S1 Ag3 140.19(6) 4_565 3 ?
Ag3 S1 Ag3 72.75(4) 1_655 3 ?
Sb S1 Ag2 76.58(4) . . ?
Ag1 S1 Ag2 67.91(4) 4_565 . ?
Ag3 S1 Ag2 60.19(3) 1_655 . ?
Ag3 S1 Ag2 129.28(5) 3 . ?
Sb S1 Ag2 124.76(5) . 4_565 ?
Ag1 S1 Ag2 49.78(3) 4_565 4_565 ?
Ag3 S1 Ag2 47.67(3) 1_655 4_565 ?
Ag3 S1 Ag2 110.24(4) 3 4_565 ?
Ag2 S1 Ag2 48.301(19) . 4_565 ?
Sb S1 Ag3 56.38(3) . . ?
Ag1 S1 Ag3 73.06(4) 4_565 . ?
Ag3 S1 Ag3 157.84(5) 1_655 . ?
Ag3 S1 Ag3 127.29(4) 3 . ?
Ag2 S1 Ag3 97.68(3) . . ?
Ag2 S1 Ag3 119.67(3) 4_565 . ?
Sb S1 Ag1 63.66(3) . . ?
Ag1 S1 Ag1 51.01(3) 4_565 . ?
Ag3 S1 Ag1 101.11(4) 1_655 . ?
Ag3 S1 Ag1 166.83(5) 3 . ?
Ag2 S1 Ag1 41.56(2) . . ?
Ag2 S1 Ag1 71.17(2) 4_565 . ?
Ag3 S1 Ag1 57.21(2) . . ?
Sb S1 Ag1 57.63(3) . 2_545 ?
Ag1 S1 Ag1 133.79(5) 4_565 2_545 ?
Ag3 S1 Ag1 128.66(5) 1_655 2_545 ?
Ag3 S1 Ag1 65.48(3) 3 2_545 ?
Ag2 S1 Ag1 133.58(4) . 2_545 ?
Ag2 S1 Ag1 175.69(4) 4_565 2_545 ?
Ag3 S1 Ag1 64.58(2) . 2_545 ?
Ag1 S1 Ag1 112.84(3) . 2_545 ?
Sb S1 Ag2 84.06(4) . 2_645 ?
Ag1 S1 Ag2 161.46(5) 4_565 2_645 ?
Ag3 S1 Ag2 84.09(4) 1_655 2_645 ?
Ag3 S1 Ag2 23.44(2) 3 2_645 ?
Ag2 S1 Ag2 127.17(4) . 2_645 ?
Ag2 S1 Ag2 128.93(3) 4_565 2_645 ?
Ag3 S1 Ag2 111.39(3) . 2_645 ?
Ag1 S1 Ag2 146.96(3) . 2_645 ?
Ag1 S1 Ag2 46.810(17) 2_545 2_645 ?
Sb S1 Ag2 44.24(3) . 4_566 ?
Ag1 S1 Ag2 85.68(4) 4_565 4_566 ?
Ag3 S1 Ag2 82.13(4) 1_655 4_566 ?
Ag3 S1 Ag2 128.95(4) 3 4_566 ?
Ag2 S1 Ag2 32.360(15) . 4_566 ?
Ag2 S1 Ag2 80.55(3) 4_565 4_566 ?
Ag3 S1 Ag2 77.29(2) . 4_566 ?
Ag1 S1 Ag2 37.880(16) . 4_566 ?
Ag1 S1 Ag2 101.63(3) 2_545 4_566 ?
Ag2 S1 Ag2 112.78(3) 2_645 4_566 ?
Sb S1 Ag3 133.23(5) . 1_554 ?
Ag1 S1 Ag3 49.78(3) 4_565 1_554 ?
Ag3 S1 Ag3 112.63(4) 1_655 1_554 ?
Ag3 S1 Ag3 97.46(4) 3 1_554 ?
Ag2 S1 Ag3 116.52(4) . 1_554 ?
Ag2 S1 Ag3 79.44(3) 4_565 1_554 ?
Ag3 S1 Ag3 76.99(2) . 1_554 ?
Ag1 S1 Ag3 95.67(3) . 1_554 ?
Ag1 S1 Ag3 101.39(3) 2_545 1_554 ?
Ag2 S1 Ag3 112.57(3) 2_645 1_554 ?
Ag2 S1 Ag3 133.42(3) 4_566 1_554 ?
Ag2 S2 Ag2 80.55(4) 4_466 1_455 ?
Ag2 S2 Sb 111.62(6) 4_466 1_455 ?
Ag2 S2 Sb 97.64(5) 1_455 1_455 ?
Ag2 S2 Ag3 71.29(4) 4_466 1_556 ?
Ag2 S2 Ag3 151.67(6) 1_455 1_556 ?
Sb S2 Ag3 95.54(5) 1_455 1_556 ?
Ag2 S2 Ag1 92.74(5) 4_466 4_566 ?
Ag2 S2 Ag1 82.69(4) 1_455 4_566 ?
Sb S2 Ag1 155.41(6) 1_455 4_566 ?
Ag3 S2 Ag1 95.38(4) 1_556 4_566 ?
Ag2 S2 Ag3 136.31(6) 4_466 . ?
Ag2 S2 Ag3 56.04(3) 1_455 . ?
Sb S2 Ag3 81.60(4) 1_455 . ?
Ag3 S2 Ag3 151.33(5) 1_556 . ?
Ag1 S2 Ag3 78.27(3) 4_566 . ?
Ag2 S2 Ag1 50.15(3) 4_466 4_466 ?
Ag2 S2 Ag1 101.83(5) 1_455 4_466 ?
Sb S2 Ag1 64.15(3) 1_455 4_466 ?
Ag3 S2 Ag1 62.17(3) 1_556 4_466 ?
Ag1 S2 Ag1 140.05(5) 4_566 4_466 ?
Ag3 S2 Ag1 137.07(4) . 4_466 ?
Ag2 S2 Ag1 53.68(3) 4_466 1_455 ?
Ag2 S2 Ag1 48.48(3) 1_455 1_455 ?
Sb S2 Ag1 74.68(3) 1_455 1_455 ?
Ag3 S2 Ag1 112.43(4) 1_556 1_455 ?
Ag1 S2 Ag1 120.66(4) 4_566 1_455 ?
Ag3 S2 Ag1 94.43(3) . 1_455 ?
Ag1 S2 Ag1 53.45(2) 4_466 1_455 ?
Ag2 S2 Ag3 43.27(3) 4_466 4_566 ?
Ag2 S2 Ag3 43.17(3) 1_455 4_566 ?
Sb S2 Ag3 126.01(5) 1_455 4_566 ?
Ag3 S2 Ag3 109.62(4) 1_556 4_566 ?
Ag1 S2 Ag3 69.96(3) 4_566 4_566 ?
Ag3 S2 Ag3 94.57(3) . 4_566 ?
Ag1 S2 Ag3 86.28(3) 4_466 4_566 ?
Ag1 S2 Ag3 51.81(2) 1_455 4_566 ?
Ag2 S2 Ag3 106.97(5) 4_466 3_456 ?
Ag2 S2 Ag3 157.25(5) 1_455 3_456 ?
Sb S2 Ag3 59.61(3) 1_455 3_456 ?
Ag3 S2 Ag3 43.44(3) 1_556 3_456 ?
Ag1 S2 Ag3 117.59(4) 4_566 3_456 ?
Ag3 S2 Ag3 115.13(4) . 3_456 ?
Ag1 S2 Ag3 69.90(2) 4_466 3_456 ?
Ag1 S2 Ag3 118.53(3) 1_455 3_456 ?
Ag3 S2 Ag3 150.09(4) 4_566 3_456 ?
Ag2 S2 Ag2 34.88(3) 4_466 1_456 ?
Ag2 S2 Ag2 115.39(5) 1_455 1_456 ?
Sb S2 Ag2 103.58(4) 1_455 1_456 ?
Ag3 S2 Ag2 36.68(2) 1_556 1_456 ?
Ag1 S2 Ag2 98.32(4) 4_566 1_456 ?
Ag3 S2 Ag2 170.92(4) . 1_456 ?
Ag1 S2 Ag2 43.57(2) 4_466 1_456 ?
Ag1 S2 Ag2 79.99(3) 1_455 1_456 ?
Ag3 S2 Ag2 76.35(2) 4_566 1_456 ?
Ag3 S2 Ag2 73.93(2) 3_456 1_456 ?
Ag2 S2 Ag1 101.01(5) 4_466 4_465 ?
Ag2 S2 Ag1 40.58(3) 1_455 4_465 ?
Sb S2 Ag1 57.56(3) 1_455 4_465 ?
Ag3 S2 Ag1 148.07(4) 1_556 4_465 ?
Ag1 S2 Ag1 116.20(4) 4_566 4_465 ?
Ag3 S2 Ag1 49.77(2) . 4_465 ?
Ag1 S2 Ag1 88.74(3) 4_466 4_465 ?
Ag1 S2 Ag1 48.149(18) 1_455 4_465 ?
Ag3 S2 Ag1 79.11(3) 4_566 4_465 ?
Ag3 S2 Ag1 116.82(3) 3_456 4_465 ?
Ag2 S2 Ag1 126.81(3) 1_456 4_465 ?
Sb S3 Ag1 121.11(6) . . ?
Sb S3 Ag3 98.47(6) . . ?
Ag1 S3 Ag3 125.69(7) . . ?
Sb S3 Ag1 96.84(5) . 4_566 ?
Ag1 S3 Ag1 94.74(5) . 4_566 ?
Ag3 S3 Ag1 117.37(6) . 4_566 ?
Sb S3 Ag2 150.84(6) . 1_455 ?
Ag1 S3 Ag2 88.00(5) . 1_455 ?
Ag3 S3 Ag2 61.13(4) . 1_455 ?
Ag1 S3 Ag2 77.41(4) 4_566 1_455 ?
Sb S3 Ag2 134.43(6) . 4_465 ?
Ag1 S3 Ag2 71.31(4) . 4_465 ?
Ag3 S3 Ag2 54.40(3) . 4_465 ?
Ag1 S3 Ag2 127.29(5) 4_566 4_465 ?
Ag2 S3 Ag2 52.32(2) 1_455 4_465 ?
Sb S3 Ag2 78.87(4) . 4_566 ?
Ag1 S3 Ag2 61.46(4) . 4_566 ?
Ag3 S3 Ag2 171.93(6) . 4_566 ?
Ag1 S3 Ag2 55.89(3) 4_566 4_566 ?
Ag2 S3 Ag2 118.23(4) 1_455 4_566 ?
Ag2 S3 Ag2 132.48(4) 4_465 4_566 ?
Sb S3 Ag1 78.20(4) . 4_565 ?
Ag1 S3 Ag1 68.95(4) . 4_565 ?
Ag3 S3 Ag1 86.74(5) . 4_565 ?
Ag1 S3 Ag1 155.88(6) 4_566 4_565 ?
Ag2 S3 Ag1 117.99(4) 1_455 4_565 ?
Ag2 S3 Ag1 65.73(3) 4_465 4_565 ?
Ag2 S3 Ag1 100.06(4) 4_566 4_565 ?
Sb S3 Ag2 67.33(3) . . ?
Ag1 S3 Ag2 53.85(3) . . ?
Ag3 S3 Ag2 137.54(6) . . ?
Ag1 S3 Ag2 104.29(5) 4_566 . ?
Ag2 S3 Ag2 141.82(5) 1_455 . ?
Ag2 S3 Ag2 106.30(4) 4_465 . ?
Ag2 S3 Ag2 48.50(2) 4_566 . ?
Ag1 S3 Ag2 51.88(3) 4_565 . ?
Sb S3 Ag3 52.51(3) . 1_656 ?
Ag1 S3 Ag3 100.10(4) . 1_656 ?
Ag3 S3 Ag3 134.16(5) . 1_656 ?
Ag1 S3 Ag3 48.69(3) 4_566 1_656 ?
Ag2 S3 Ag3 125.80(4) 1_455 1_656 ?
Ag2 S3 Ag3 170.83(4) 4_465 1_656 ?
Ag2 S3 Ag3 38.691(19) 4_566 1_656 ?
Ag1 S3 Ag3 114.82(3) 4_565 1_656 ?
Ag2 S3 Ag3 69.63(3) . 1_656 ?
Sb S3 Ag3 157.00(5) . 4_566 ?
Ag1 S3 Ag3 61.03(4) . 4_566 ?
Ag3 S3 Ag3 96.58(4) . 4_566 ?
Ag1 S3 Ag3 60.65(3) 4_566 4_566 ?
Ag2 S3 Ag3 35.74(2) 1_455 4_566 ?
Ag2 S3 Ag3 68.56(2) 4_465 4_566 ?
Ag2 S3 Ag3 83.83(3) 4_566 4_566 ?
Ag1 S3 Ag3 120.06(4) 4_565 4_566 ?
Ag2 S3 Ag3 111.32(3) . 4_566 ?
Ag3 S3 Ag3 104.79(3) 1_656 4_566 ?
Sb S3 Ag3 78.07(4) . 3_455 ?
Ag1 S3 Ag3 147.02(5) . 3_455 ?
Ag3 S3 Ag3 22.60(3) . 3_455 ?
Ag1 S3 Ag3 110.24(4) 4_566 3_455 ?
Ag2 S3 Ag3 77.32(3) 1_455 3_455 ?
Ag2 S3 Ag3 76.40(3) 4_465 3_455 ?
Ag2 S3 Ag3 151.12(4) 4_566 3_455 ?
Ag1 S3 Ag3 91.99(3) 4_565 3_455 ?
Ag2 S3 Ag3 133.32(4) . 3_455 ?
Ag3 S3 Ag3 112.48(3) 1_656 3_455 ?
Ag3 S3 Ag3 112.63(3) 4_566 3_455 ?
 
_refine_diff_density_max    1.550
_refine_diff_density_min   -1.268
_refine_diff_density_rms    0.280



