 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'zvěstovite-(Zn)'
_chemical_compound_source         'Zvěstov, Bohemia, Czech Republic'
_chemical_formula_analytical
;      
Ag10.17 As2.26 Cd0.03 Cu0.38 Fe0.09 S12.50 Sb1.48 Zn1.60
; 
_chemical_formula_sum
 'Ag9.97 As2.40 S13 Sb1.60 Zn2.03' 
_chemical_formula_weight          2005.60

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'
 'Zn'  'Zn'   0.2839   1.4301
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 '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'
 'As'  'As'   0.0499   2.0058
 '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       cubic
_space_group_IT_number            217
_space_group_name_H-M_alt         'I -4 3 m'
_space_group_name_Hall            'I -4 2 3'
 
_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, -z'
 '-x, -y, z'
 '-x, y, -z'
 'y, -x, -z'
 '-y, -x, z'
 '-y, x, -z'
 'y, x, z'
 'y, z, x'
 '-y, -z, x'
 'y, -z, -x'
 '-y, z, -x'
 'z, -y, -x'
 'z, y, x'
 '-z, y, -x'
 '-z, -y, x'
 'z, x, y'
 '-z, x, -y'
 '-z, -x, y'
 'z, -x, -y'
 'x, z, y'
 'x, -z, -y'
 '-x, z, -y'
 '-x, -z, y'
 'x+1/2, y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'y+1/2, x+1/2, z+1/2'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, -z+1/2, x+1/2'
 'y+1/2, -z+1/2, -x+1/2'
 '-y+1/2, z+1/2, -x+1/2'
 'z+1/2, -y+1/2, -x+1/2'
 'z+1/2, y+1/2, x+1/2'
 '-z+1/2, y+1/2, -x+1/2'
 '-z+1/2, -y+1/2, x+1/2'
 'z+1/2, x+1/2, y+1/2'
 '-z+1/2, x+1/2, -y+1/2'
 '-z+1/2, -x+1/2, y+1/2'
 'z+1/2, -x+1/2, -y+1/2'
 'x+1/2, z+1/2, y+1/2'
 'x+1/2, -z+1/2, -y+1/2'
 '-x+1/2, z+1/2, -y+1/2'
 '-x+1/2, -z+1/2, y+1/2'
 
_cell_length_a                    10.850(2)
_cell_length_b                    10.850(2)
_cell_length_c                    10.850(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1277.3(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1012
_cell_measurement_theta_min       2.655
_cell_measurement_theta_max       23.313
 
_exptl_crystal_description        'anhedral'
_exptl_crystal_colour             'grey'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     5.214          
_exptl_crystal_F_000              1801.9
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.05
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.03
_exptl_absorpt_coefficient_mu     15.170
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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             2366
_diffrn_reflns_av_unetI/netI      0.0393
_diffrn_reflns_av_R_equivalents   0.0717
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          3.756
_diffrn_reflns_theta_max          23.313
_diffrn_reflns_theta_full         23.313
_diffrn_measured_fraction_theta_max   0.983
_diffrn_measured_fraction_theta_full  0.983
_diffrn_reflns_Laue_measured_fraction_max    0.983
_diffrn_reflns_Laue_measured_fraction_full   0.983
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              199
_reflns_number_gt                 193
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.701
_reflns_Friedel_fraction_max      0.988
_reflns_Friedel_fraction_full     0.988
 
_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 inversion 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)+(0.0827P)²+30.0580P] 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_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.4(2)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          199
_refine_ls_number_parameters      27
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0534
_refine_ls_R_factor_gt            0.0508
_refine_ls_wR_factor_ref          0.1585
_refine_ls_wR_factor_gt           0.1562
_refine_ls_goodness_of_fit_ref    1.256
_refine_ls_restrained_S_all       1.256
_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
M2A Ag 0.2078(12) 0.000000 0.000000 0.048(9) Uani 0.53(6) 4 d S T P . .
M2B Ag 0.2229(12) 0.064(4) -0.064(4) 0.052(10) Uani 0.24(3) 2 d S T P . .
M1AG Ag 0.250000 0.500000 0.000000 0.045(2) Uani 0.66(7) 4 d S T P . .
M1ZN Zn 0.250000 0.500000 0.000000 0.045(2) Uani 0.34(7) 4 d S T P . .
As As 0.2594(4) 0.2594(4) 0.2594(4) 0.035(2) Uani 0.60(7) 6 d S T P . .
Sb Sb 0.2594(4) 0.2594(4) 0.2594(4) 0.035(2) Uani 0.40(7) 6 d S T P . .
S1 S 0.1231(6) 0.1231(6) 0.3526(8) 0.035(3) Uani 1 2 d S T P . .
S2 S 0.000000 0.000000 0.000000 0.086(13) Uani 1 24 d S T P . .
 
 
_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
M2A M2B 1.00(5) 2 ?
M2A M2B 1.00(5) . ?
M2A S2 2.255(13) . ?
M2A S1 2.458(12) 14 ?
M2A S1 2.458(12) 13 ?
M2A M2B 2.960(12) 5 ?
M2A M2B 2.960(12) 11 ?
M2A M2B 2.960(12) 9 ?
M2A M2B 2.960(12) 8 ?
M2A M2A 3.189(19) 5 ?
M2A M2A 3.189(19) 11 ?
M2A M2A 3.189(19) 7 ?
M2B M2B 1.97(11) 2 ?
M2B M2B 2.44(5) 11 ?
M2B M2B 2.44(5) 8 ?
M2B S1 2.55(2) 14 ?
M2B S1 2.55(2) 13 ?
M2B S2 2.61(3) . ?
M2B As 2.72(5) 27_554 ?
M1ZN S1 2.497(6) 28 ?
M1ZN S1 2.497(6) 9 ?
M1ZN S1 2.497(6) 27_554 ?
M1ZN S1 2.497(6) 11_565 ?
As S1 2.322(8) 14 ?
As S1 2.322(8) 9 ?
As S1 2.322(8) . ?
 
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
M2B M2A M2B 161(2) 2 . ?
M2B M2A S2 99.4(12) 2 . ?
M2B M2A S2 99.4(12) . . ?
M2B M2A S1 84.0(8) 2 14 ?
M2B M2A S1 84.0(8) . 14 ?
S2 M2A S1 129.7(3) . 14 ?
M2B M2A S1 84.0(8) 2 13 ?
M2B M2A S1 84.0(8) . 13 ?
S2 M2A S1 129.7(3) . 13 ?
S1 M2A S1 100.5(6) 14 13 ?
M2B M2A M2B 49.6(17) 2 5 ?
M2B M2A M2B 145.1(7) . 5 ?
S2 M2A M2B 58.2(6) . 5 ?
S1 M2A M2B 130.8(9) 14 5 ?
S1 M2A M2B 91.2(2) 13 5 ?
M2B M2A M2B 145.1(7) 2 11 ?
M2B M2A M2B 49.6(17) . 11 ?
S2 M2A M2B 58.2(6) . 11 ?
S1 M2A M2B 130.8(9) 14 11 ?
S1 M2A M2B 91.2(2) 13 11 ?
M2B M2A M2B 96.1(18) 5 11 ?
M2B M2A M2B 49.6(17) 2 9 ?
M2B M2A M2B 145.1(7) . 9 ?
S2 M2A M2B 58.2(6) . 9 ?
S1 M2A M2B 91.2(2) 14 9 ?
S1 M2A M2B 130.8(9) 13 9 ?
M2B M2A M2B 48.6(10) 5 9 ?
M2B M2A M2B 116.4(13) 11 9 ?
M2B M2A M2B 145.1(7) 2 8 ?
M2B M2A M2B 49.6(17) . 8 ?
S2 M2A M2B 58.2(6) . 8 ?
S1 M2A M2B 91.2(2) 14 8 ?
S1 M2A M2B 130.8(9) 13 8 ?
M2B M2A M2B 116.4(13) 5 8 ?
M2B M2A M2B 48.6(10) 11 8 ?
M2B M2A M2B 96.1(18) 9 8 ?
M2B M2A M2A 67.8(10) 2 5 ?
M2B M2A M2A 127.5(9) . 5 ?
S2 M2A M2A 45.0 . 5 ?
S1 M2A M2A 146.78(12) 14 5 ?
S1 M2A M2A 93.9(3) 13 5 ?
M2B M2A M2A 18.2(9) 5 5 ?
M2B M2A M2A 78.1(9) 11 5 ?
M2B M2A M2A 57.4(2) 9 5 ?
M2B M2A M2A 101.8(5) 8 5 ?
M2B M2A M2A 127.5(9) 2 11 ?
M2B M2A M2A 67.8(10) . 11 ?
S2 M2A M2A 45.0 . 11 ?
S1 M2A M2A 146.78(12) 14 11 ?
S1 M2A M2A 93.9(3) 13 11 ?
M2B M2A M2A 78.1(9) 5 11 ?
M2B M2A M2A 18.2(9) 11 11 ?
M2B M2A M2A 101.8(5) 9 11 ?
M2B M2A M2A 57.4(2) 8 11 ?
M2A M2A M2A 60.0 5 11 ?
M2B M2A M2A 127.5(9) 2 7 ?
M2B M2A M2A 67.8(10) . 7 ?
S2 M2A M2A 45.0 . 7 ?
S1 M2A M2A 93.9(3) 14 7 ?
S1 M2A M2A 146.78(12) 13 7 ?
M2B M2A M2A 101.8(5) 5 7 ?
M2B M2A M2A 57.4(2) 11 7 ?
M2B M2A M2A 78.1(9) 9 7 ?
M2B M2A M2A 18.2(9) 8 7 ?
M2A M2A M2A 90.0 5 7 ?
M2A M2A M2A 60.0 11 7 ?
M2A M2B M2B 9.4(12) . 2 ?
M2A M2B M2B 112.2(10) . 11 ?
M2B M2B M2B 120.0 2 11 ?
M2A M2B M2B 112.2(10) . 8 ?
M2B M2B M2B 120.000(1) 2 8 ?
M2B M2B M2B 60.002(2) 11 8 ?
M2A M2B S1 73.2(17) . 14 ?
M2B M2B S1 67.3(11) 2 14 ?
M2B M2B S1 162.3(5) 11 14 ?
M2B M2B S1 102.3(5) 8 14 ?
M2A M2B S1 73.2(17) . 13 ?
M2B M2B S1 67.3(11) 2 13 ?
M2B M2B S1 102.3(5) 11 13 ?
M2B M2B S1 162.3(5) 8 13 ?
S1 M2B S1 95.5(11) 14 13 ?
M2A M2B S2 58.4(8) . . ?
M2B M2B S2 67.9(11) 2 . ?
M2B M2B S2 62.2(9) 11 . ?
M2B M2B S2 62.2(9) 8 . ?
S1 M2B S2 111.4(14) 14 . ?
S1 M2B S2 111.4(14) 13 . ?
M2A M2B As 174.6(14) . 27_554 ?
M2B M2B As 175.9(3) 2 27_554 ?
M2B M2B As 63.4(2) 11 27_554 ?
M2B M2B As 63.4(2) 8 27_554 ?
S1 M2B As 110.2(12) 14 27_554 ?
S1 M2B As 110.2(12) 13 27_554 ?
S2 M2B As 116.2(11) . 27_554 ?
M2A M2B M2A 94.0(8) . 11 ?
M2B M2B M2A 101.9(9) 2 11 ?
M2B M2B M2A 18.2(9) 11 11 ?
M2B M2B M2A 65.7(5) 8 11 ?
S1 M2B M2A 158.2(11) 14 11 ?
S1 M2B M2A 97.5(4) 13 11 ?
S2 M2B M2A 47.2(3) . 11 ?
As M2B M2A 81.5(9) 27_554 11 ?
M2A M2B M2A 94.0(8) . 7 ?
M2B M2B M2A 101.9(9) 2 7 ?
M2B M2B M2A 65.7(5) 11 7 ?
M2B M2B M2A 18.2(9) 8 7 ?
S1 M2B M2A 97.5(4) 14 7 ?
S1 M2B M2A 158.2(11) 13 7 ?
S2 M2B M2A 47.2(3) . 7 ?
As M2B M2A 81.5(9) 27_554 7 ?
M2A M2B M2A 65.2(5) 11 7 ?
S1 M1ZN S1 107.68(18) 28 9 ?
S1 M1ZN S1 113.1(4) 28 27_554 ?
S1 M1ZN S1 107.68(18) 9 27_554 ?
S1 M1ZN S1 107.68(18) 28 11_565 ?
S1 M1ZN S1 113.1(4) 9 11_565 ?
S1 M1ZN S1 107.68(18) 27_554 11_565 ?
S1 As S1 98.6(3) 14 9 ?
S1 As S1 98.6(3) 14 . ?
S1 As S1 98.6(3) 9 . ?
S1 As M2B 100.8(3) 14 36 ?
S1 As M2B 100.8(3) 9 36 ?
S1 As M2B 150.1(4) . 36 ?
S1 As M2B 100.8(3) 14 30 ?
S1 As M2B 150.1(4) 9 30 ?
S1 As M2B 100.8(3) . 30 ?
M2B As M2B 53.3(5) 36 30 ?
S1 As M2B 150.1(4) 14 27 ?
S1 As M2B 100.8(3) 9 27 ?
S1 As M2B 100.8(3) . 27 ?
M2B As M2B 53.3(5) 36 27 ?
M2B As M2B 53.3(5) 30 27 ?
As S1 M2A 114.4(4) . 9 ?
As S1 M1AG 105.6(2) . 29_455 ?
M2A S1 M1AG 114.7(3) 9 29_455 ?
As S1 M1AG 105.6(2) . 27 ?
M2A S1 M1AG 114.7(3) 9 27 ?
M1AG S1 M1AG 100.4(3) 29_455 27 ?
As S1 M2B 115.2(4) . 9 ?
M2A S1 M2B 22.9(11) 9 9 ?
M1AG S1 M2B 131.1(9) 29_455 9 ?
M1AG S1 M2B 93.8(10) 27 9 ?
As S1 M2B 115.2(4) . 10 ?
M2A S1 M2B 22.9(11) 9 10 ?
M1AG S1 M2B 93.8(10) 29_455 10 ?
M1AG S1 M2B 131.1(9) 27 10 ?
M2B S1 M2B 45(2) 9 10 ?
M2A S2 M2A 180.0 11 9 ?
M2A S2 M2A 90.0 11 7 ?
M2A S2 M2A 90.0 9 7 ?
M2A S2 M2A 90.0 11 3 ?
M2A S2 M2A 90.0 9 3 ?
M2A S2 M2A 90.0 7 3 ?
M2A S2 M2A 90.0 11 5 ?
M2A S2 M2A 90.0 9 5 ?
M2A S2 M2A 180.0 7 5 ?
M2A S2 M2A 90.0 3 5 ?
M2A S2 M2A 90.0 11 . ?
M2A S2 M2A 90.0 9 . ?
M2A S2 M2A 90.0 7 . ?
M2A S2 M2A 180.0 3 . ?
M2A S2 M2A 90.0 5 . ?
M2A S2 M2B 74.5(7) 11 . ?
M2A S2 M2B 105.5(7) 9 . ?
M2A S2 M2B 74.5(7) 7 . ?
M2A S2 M2B 157.9(11) 3 . ?
M2A S2 M2B 105.5(7) 5 . ?
M2A S2 M2B 22.1(11) . . ?
M2A S2 M2B 22.1(11) 11 12 ?
M2A S2 M2B 157.9(11) 9 12 ?
M2A S2 M2B 105.5(7) 7 12 ?
M2A S2 M2B 74.5(7) 3 12 ?
M2A S2 M2B 74.5(7) 5 12 ?
M2A S2 M2B 105.5(7) . 12 ?
M2B S2 M2B 94.1(4) . 12 ?
M2A S2 M2B 74.5(7) 11 6 ?
M2A S2 M2B 105.5(7) 9 6 ?
M2A S2 M2B 157.9(11) 7 6 ?
M2A S2 M2B 74.5(7) 3 6 ?
M2A S2 M2B 22.1(11) 5 6 ?
M2A S2 M2B 105.5(7) . 6 ?
M2B S2 M2B 115.0(8) . 6 ?
M2B S2 M2B 55.6(18) 12 6 ?
M2A S2 M2B 74.5(7) 11 3 ?
M2A S2 M2B 105.5(7) 9 3 ?
M2A S2 M2B 105.5(7) 7 3 ?
M2A S2 M2B 22.1(11) 3 3 ?
M2A S2 M2B 74.5(7) 5 3 ?
M2A S2 M2B 157.9(11) . 3 ?
M2B S2 M2B 149.1(14) . 3 ?
M2B S2 M2B 55.6(18) 12 3 ?
M2B S2 M2B 55.6(18) 6 3 ?
M2A S2 M2B 105.5(7) 11 2 ?
M2A S2 M2B 74.5(7) 9 2 ?
M2A S2 M2B 105.5(7) 7 2 ?
M2A S2 M2B 157.9(11) 3 2 ?
M2A S2 M2B 74.5(7) 5 2 ?
M2A S2 M2B 22.1(11) . 2 ?
M2B S2 M2B 44(2) . 2 ?
M2B S2 M2B 115.0(8) 12 2 ?
M2B S2 M2B 94.1(4) 6 2 ?
M2B S2 M2B 149.1(14) 3 2 ?
M2A S2 M2B 157.9(11) 11 10 ?
M2A S2 M2B 22.1(11) 9 10 ?
M2A S2 M2B 74.5(7) 7 10 ?
M2A S2 M2B 74.5(7) 3 10 ?
M2A S2 M2B 105.5(7) 5 10 ?
M2A S2 M2B 105.5(7) . 10 ?
M2B S2 M2B 115.0(8) . 10 ?
M2B S2 M2B 149.1(14) 12 10 ?
M2B S2 M2B 115.0(8) 6 10 ?
M2B S2 M2B 94.1(4) 3 10 ?
M2B S2 M2B 94.1(4) 2 10 ?
 
_refine_diff_density_max    0.709
_refine_diff_density_min   -1.180
_refine_diff_density_rms    0.211



