 
data_P42nmc
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         'potassium zinc antimonide'
_chemical_name_common             'potassium zinc antimonide'
_chemical_melting_point           ?
_chemical_formula_moiety          'K6.90 Sb16 Zn21' 
_chemical_formula_sum
 'K6.90 Sb16 Zn21' 
_chemical_formula_weight          3590.56

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'K'  'K'   0.2009   0.2494
 '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'
 'Zn'  'Zn'   0.2839   1.4301
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            137
_space_group_name_H-M_alt         'P 42/n m c'
_space_group_name_Hall            '-P 4ac 2a'
 
_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+1/2, -y+1/2, z'
 '-y+1/2, x, z+1/2'
 'y, -x+1/2, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y, -z'
 'y+1/2, x+1/2, -z+1/2'
 '-y, -x, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z-1/2'
 '-y, x-1/2, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y, z'
 '-y-1/2, -x-1/2, z-1/2'
 'y, x, z-1/2'
 
_cell_length_a                    12.3042(5)
_cell_length_b                    12.3042(5)
_cell_length_c                    7.3031(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1105.64(10)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used      5863
_cell_measurement_theta_min        2.34
_cell_measurement_theta_max       36.89
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             'metallic grey'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     5.393          
_exptl_crystal_F_000              1577
_exptl_transmission_factor_min    0.136
_exptl_transmission_factor_max    0.425
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     21.365
_shelx_estimated_absorpt_T_min    0.224
_shelx_estimated_absorpt_T_max    0.482
_exptl_absorpt_correction_type    'multi scan'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             5961
_diffrn_reflns_av_unetI/netI      0.0160
_diffrn_reflns_av_R_equivalents   0.0333
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.341
_diffrn_reflns_theta_max          24.972
_diffrn_reflns_theta_full         24.972
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              539
_reflns_number_gt                 481
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0107P)²+17.6646P] 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          539
_refine_ls_number_parameters      46
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0349
_refine_ls_R_factor_gt            0.0291
_refine_ls_wR_factor_ref          0.0523
_refine_ls_wR_factor_gt           0.0506
_refine_ls_goodness_of_fit_ref    1.227
_refine_ls_restrained_S_all       1.227
_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
Sb1 Sb 0.250000 0.40972(5) 0.01157(9) 0.00659(19) Uani 1 2 d S T P . .
Sb2 Sb 0.58596(5) 0.250000 0.00587(9) 0.00604(19) Uani 1 2 d S T P . .
Zn3 Zn 0.250000 0.7616(9) 0.249(6) 0.0071(12) Uiso 0.25 2 d S . P . .
Zn4 Zn 0.250000 0.37769(10) 0.37572(18) 0.0112(3) Uani 1 2 d S T P . .
Zn5 Zn 0.250000 0.60967(10) 0.88601(18) 0.0107(3) Uani 1 2 d S T P . .
K K 0.49210(15) 0.50790(15) 0.250000 0.0130(9) Uani 0.865(10) 2 d S T P . .
Zn6 Zn 0.4541(6) 0.3898(6) 0.2199(9) 0.012(2) Uani 0.130(4) 1 d . . P . .
Zn7 Zn 0.4058(6) 0.5942(6) 0.250000 0.012(2) Uani 0.115(4) 2 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
Sb1 Zn5 2.6256(14) 1_554 ?
Sb1 Zn4 2.6884(15) . ?
Sb1 Zn4 2.7046(10) 3_554 ?
Sb1 Zn4 2.7046(10) 4_554 ?
Sb1 Zn6 2.792(6) 3_554 ?
Sb1 Zn6 2.792(6) 16 ?
Sb1 Zn6 2.947(7) 14_655 ?
Sb1 Zn6 2.947(7) . ?
Sb1 K 3.6558(10) . ?
Sb1 K 3.6558(10) 11_566 ?
Sb1 K 3.8401(11) 3_554 ?
Sb1 K 3.8401(11) 9_665 ?
Sb2 Zn3 2.65(3) 3_654 ?
Sb2 Zn7 2.679(5) 4_554 ?
Sb2 Zn7 2.679(5) 9_665 ?
Sb2 Zn4 2.7332(15) 4_554 ?
Sb2 Zn3 2.75(3) 9_665 ?
Sb2 Zn3 2.75(3) 10_655 ?
Sb2 Zn5 2.7710(10) 9_666 ?
Sb2 Zn5 2.7710(10) 10_656 ?
Sb2 Zn5 2.7915(15) 4_554 ?
Sb2 Zn6 2.834(7) 13_565 ?
Sb2 Zn6 2.834(7) . ?
Sb2 Zn3 2.86(3) 4_554 ?
Zn3 Zn3 0.201(17) 12_666 ?
Zn3 Zn3 0.201(17) 11_566 ?
Zn3 Zn3 0.28(2) 2_565 ?
Zn3 Zn7 2.613(13) 12_666 ?
Zn3 Zn7 2.613(13) 2_565 ?
Zn3 Zn7 2.814(14) . ?
Zn3 Zn7 2.814(14) 11_566 ?
Zn3 Zn5 3.09(4) 2_564 ?
Zn4 Zn6 2.761(7) . ?
Zn4 Zn6 2.761(7) 14_655 ?
Zn4 Zn4 3.142(2) 2 ?
Zn4 K 3.5047(10) . ?
Zn4 K 3.5048(10) 11_566 ?
Zn5 Zn6 2.845(7) 3 ?
Zn5 Zn6 2.845(7) 16_556 ?
Zn5 Zn5 3.148(2) 11_567 ?
Zn5 Zn5 3.148(2) 12_667 ?
Zn5 K 3.626(2) 3 ?
Zn5 K 3.626(2) 9_666 ?
K Zn7 1.501(11) . ?
K Zn6 1.542(7) 8_665 ?
K Zn6 1.542(7) . ?
K K 3.6619(4) 9_666 ?
Zn6 Zn7 2.593(11) . ?
Zn6 Zn6 2.752(14) 8_665 ?
 
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
Zn5 Sb1 Zn4 118.87(5) 1_554 . ?
Zn5 Sb1 Zn4 123.56(3) 1_554 3_554 ?
Zn4 Sb1 Zn4 104.86(3) . 3_554 ?
Zn5 Sb1 Zn4 123.56(3) 1_554 4_554 ?
Zn4 Sb1 Zn4 104.86(3) . 4_554 ?
Zn4 Sb1 Zn4 71.03(5) 3_554 4_554 ?
Zn5 Sb1 Zn6 63.27(14) 1_554 3_554 ?
Zn4 Sb1 Zn6 141.58(15) . 3_554 ?
Zn4 Sb1 Zn6 60.29(14) 3_554 3_554 ?
Zn4 Sb1 Zn6 102.72(15) 4_554 3_554 ?
Zn5 Sb1 Zn6 63.27(14) 1_554 16 ?
Zn4 Sb1 Zn6 141.58(15) . 16 ?
Zn4 Sb1 Zn6 102.72(15) 3_554 16 ?
Zn4 Sb1 Zn6 60.29(14) 4_554 16 ?
Zn6 Sb1 Zn6 76.1(3) 3_554 16 ?
Zn5 Sb1 Zn6 104.97(13) 1_554 14_655 ?
Zn4 Sb1 Zn6 58.47(13) . 14_655 ?
Zn4 Sb1 Zn6 68.52(14) 3_554 14_655 ?
Zn4 Sb1 Zn6 128.61(14) 4_554 14_655 ?
Zn6 Sb1 Zn6 83.41(15) 3_554 14_655 ?
Zn6 Sb1 Zn6 159.3(2) 16 14_655 ?
Zn5 Sb1 Zn6 104.97(13) 1_554 . ?
Zn4 Sb1 Zn6 58.47(13) . . ?
Zn4 Sb1 Zn6 128.61(14) 3_554 . ?
Zn4 Sb1 Zn6 68.52(14) 4_554 . ?
Zn6 Sb1 Zn6 159.3(2) 3_554 . ?
Zn6 Sb1 Zn6 83.41(15) 16 . ?
Zn6 Sb1 Zn6 116.9(3) 14_655 . ?
Zn5 Sb1 K 81.76(4) 1_554 . ?
Zn4 Sb1 K 64.993(16) . . ?
Zn4 Sb1 K 152.65(5) 3_554 . ?
Zn4 Sb1 K 86.65(5) 4_554 . ?
Zn6 Sb1 K 143.20(14) 3_554 . ?
Zn6 Sb1 K 78.27(15) 16 . ?
Zn6 Sb1 K 118.43(13) 14_655 . ?
Zn6 Sb1 K 24.09(14) . . ?
Zn5 Sb1 K 81.76(4) 1_554 11_566 ?
Zn4 Sb1 K 64.993(16) . 11_566 ?
Zn4 Sb1 K 86.64(5) 3_554 11_566 ?
Zn4 Sb1 K 152.65(5) 4_554 11_566 ?
Zn6 Sb1 K 78.27(15) 3_554 11_566 ?
Zn6 Sb1 K 143.20(14) 16 11_566 ?
Zn6 Sb1 K 24.09(14) 14_655 11_566 ?
Zn6 Sb1 K 118.43(13) . 11_566 ?
K Sb1 K 109.14(6) . 11_566 ?
Zn5 Sb1 K 65.10(4) 1_554 3_554 ?
Zn4 Sb1 K 122.058(19) . 3_554 ?
Zn4 Sb1 K 61.92(4) 3_554 3_554 ?
Zn4 Sb1 K 119.30(4) 4_554 3_554 ?
Zn6 Sb1 K 19.90(15) 3_554 3_554 ?
Zn6 Sb1 K 94.47(14) 16 3_554 ?
Zn6 Sb1 K 64.82(13) 14_655 3_554 ?
Zn6 Sb1 K 169.47(14) . 3_554 ?
K Sb1 K 145.39(2) . 3_554 ?
K Sb1 K 58.424(6) 11_566 3_554 ?
Zn5 Sb1 K 65.10(4) 1_554 9_665 ?
Zn4 Sb1 K 122.058(18) . 9_665 ?
Zn4 Sb1 K 119.30(4) 3_554 9_665 ?
Zn4 Sb1 K 61.92(4) 4_554 9_665 ?
Zn6 Sb1 K 94.47(14) 3_554 9_665 ?
Zn6 Sb1 K 19.90(15) 16 9_665 ?
Zn6 Sb1 K 169.47(14) 14_655 9_665 ?
Zn6 Sb1 K 64.82(13) . 9_665 ?
K Sb1 K 58.425(6) . 9_665 ?
K Sb1 K 145.39(2) 11_566 9_665 ?
K Sb1 K 111.45(6) 3_554 9_665 ?
Zn3 Sb2 Zn7 58.7(5) 3_654 4_554 ?
Zn3 Sb2 Zn7 58.7(5) 3_654 9_665 ?
Zn7 Sb2 Zn7 91.4(2) 4_554 9_665 ?
Zn3 Sb2 Zn4 114.7(7) 3_654 4_554 ?
Zn7 Sb2 Zn4 78.04(14) 4_554 4_554 ?
Zn7 Sb2 Zn4 78.04(14) 9_665 4_554 ?
Zn3 Sb2 Zn3 3.7(10) 3_654 9_665 ?
Zn7 Sb2 Zn3 57.5(4) 4_554 9_665 ?
Zn7 Sb2 Zn3 62.4(5) 9_665 9_665 ?
Zn4 Sb2 Zn3 116.9(7) 4_554 9_665 ?
Zn3 Sb2 Zn3 3.7(10) 3_654 10_655 ?
Zn7 Sb2 Zn3 62.4(5) 4_554 10_655 ?
Zn7 Sb2 Zn3 57.5(4) 9_665 10_655 ?
Zn4 Sb2 Zn3 116.9(7) 4_554 10_655 ?
Zn3 Sb2 Zn3 5.9(5) 9_665 10_655 ?
Zn3 Sb2 Zn5 71.7(6) 3_654 9_666 ?
Zn7 Sb2 Zn5 128.1(2) 4_554 9_666 ?
Zn7 Sb2 Zn5 74.06(6) 9_665 9_666 ?
Zn4 Sb2 Zn5 141.45(2) 4_554 9_666 ?
Zn3 Sb2 Zn5 72.0(5) 9_665 9_666 ?
Zn3 Sb2 Zn5 68.1(6) 10_655 9_666 ?
Zn3 Sb2 Zn5 71.7(6) 3_654 10_656 ?
Zn7 Sb2 Zn5 74.06(6) 4_554 10_656 ?
Zn7 Sb2 Zn5 128.1(2) 9_665 10_656 ?
Zn4 Sb2 Zn5 141.45(2) 4_554 10_656 ?
Zn3 Sb2 Zn5 68.1(6) 9_665 10_656 ?
Zn3 Sb2 Zn5 72.0(5) 10_655 10_656 ?
Zn5 Sb2 Zn5 77.09(4) 9_666 10_656 ?
Zn3 Sb2 Zn5 128.9(7) 3_654 4_554 ?
Zn7 Sb2 Zn5 133.60(8) 4_554 4_554 ?
Zn7 Sb2 Zn5 133.60(8) 9_665 4_554 ?
Zn4 Sb2 Zn5 116.35(4) 4_554 4_554 ?
Zn3 Sb2 Zn5 126.7(7) 9_665 4_554 ?
Zn3 Sb2 Zn5 126.7(7) 10_655 4_554 ?
Zn5 Sb2 Zn5 68.93(4) 9_666 4_554 ?
Zn5 Sb2 Zn5 68.93(4) 10_656 4_554 ?
Zn3 Sb2 Zn6 142.63(14) 3_654 13_565 ?
Zn7 Sb2 Zn6 88.4(2) 4_554 13_565 ?
Zn7 Sb2 Zn6 147.2(2) 9_665 13_565 ?
Zn4 Sb2 Zn6 69.83(14) 4_554 13_565 ?
Zn3 Sb2 Zn6 139.7(3) 9_665 13_565 ?
Zn3 Sb2 Zn6 145.6(3) 10_655 13_565 ?
Zn5 Sb2 Zn6 129.63(14) 9_666 13_565 ?
Zn5 Sb2 Zn6 83.20(14) 10_656 13_565 ?
Zn5 Sb2 Zn6 60.74(14) 4_554 13_565 ?
Zn3 Sb2 Zn6 142.63(14) 3_654 . ?
Zn7 Sb2 Zn6 147.2(2) 4_554 . ?
Zn7 Sb2 Zn6 88.4(2) 9_665 . ?
Zn4 Sb2 Zn6 69.83(14) 4_554 . ?
Zn3 Sb2 Zn6 145.6(3) 9_665 . ?
Zn3 Sb2 Zn6 139.7(3) 10_655 . ?
Zn5 Sb2 Zn6 83.20(14) 9_666 . ?
Zn5 Sb2 Zn6 129.63(14) 10_656 . ?
Zn5 Sb2 Zn6 60.74(14) 4_554 . ?
Zn6 Sb2 Zn6 74.7(3) 13_565 . ?
Zn3 Sb2 Zn3 4.0(3) 3_654 4_554 ?
Zn7 Sb2 Zn3 61.0(4) 4_554 4_554 ?
Zn7 Sb2 Zn3 61.0(4) 9_665 4_554 ?
Zn4 Sb2 Zn3 118.7(7) 4_554 4_554 ?
Zn3 Sb2 Zn3 3.5(7) 9_665 4_554 ?
Zn3 Sb2 Zn3 3.5(7) 10_655 4_554 ?
Zn5 Sb2 Zn3 68.7(5) 9_666 4_554 ?
Zn5 Sb2 Zn3 68.7(5) 10_656 4_554 ?
Zn5 Sb2 Zn3 124.9(7) 4_554 4_554 ?
Zn6 Sb2 Zn3 142.54(14) 13_565 4_554 ?
Zn6 Sb2 Zn3 142.54(15) . 4_554 ?
Zn3 Zn3 Zn3 90(2) 12_666 11_566 ?
Zn3 Zn3 Zn3 45.0(10) 12_666 2_565 ?
Zn3 Zn3 Zn3 45.0(11) 11_566 2_565 ?
Zn3 Zn3 Zn7 177(10) 12_666 12_666 ?
Zn3 Zn3 Zn7 87.8(2) 11_566 12_666 ?
Zn3 Zn3 Zn7 132.79(17) 2_565 12_666 ?
Zn3 Zn3 Zn7 87.80(18) 12_666 2_565 ?
Zn3 Zn3 Zn7 177(10) 11_566 2_565 ?
Zn3 Zn3 Zn7 132.79(19) 2_565 2_565 ?
Zn7 Zn3 Zn7 94.4(4) 12_666 2_565 ?
Zn3 Zn3 Sb2 118(10) 12_666 4_565 ?
Zn3 Zn3 Sb2 118(10) 11_566 4_565 ?
Zn3 Zn3 Sb2 135.1(7) 2_565 4_565 ?
Zn7 Zn3 Sb2 61.2(4) 12_666 4_565 ?
Zn7 Zn3 Sb2 61.2(4) 2_565 4_565 ?
Zn3 Zn3 Sb2 58(10) 12_666 10_565 ?
Zn3 Zn3 Sb2 120(10) 11_566 10_565 ?
Zn3 Zn3 Sb2 87.0(3) 2_565 10_565 ?
Zn7 Zn3 Sb2 125.1(13) 12_666 10_565 ?
Zn7 Zn3 Sb2 59.9(4) 2_565 10_565 ?
Sb2 Zn3 Sb2 121.0(3) 4_565 10_565 ?
Zn3 Zn3 Sb2 120(10) 12_666 9_665 ?
Zn3 Zn3 Sb2 58(10) 11_566 9_665 ?
Zn3 Zn3 Sb2 87.0(2) 2_565 9_665 ?
Zn7 Zn3 Sb2 59.9(4) 12_666 9_665 ?
Zn7 Zn3 Sb2 125.1(13) 2_565 9_665 ?
Sb2 Zn3 Sb2 121.0(3) 4_565 9_665 ?
Sb2 Zn3 Sb2 94.4(14) 10_565 9_665 ?
Zn3 Zn3 Zn7 87.94(18) 12_666 . ?
Zn3 Zn3 Zn7 3(10) 11_566 . ?
Zn3 Zn3 Zn7 42.95(15) 2_565 . ?
Zn7 Zn3 Zn7 89.84(3) 12_666 . ?
Zn7 Zn3 Zn7 175.7(4) 2_565 . ?
Sb2 Zn3 Zn7 121.1(12) 4_565 . ?
Sb2 Zn3 Zn7 117.6(10) 10_565 . ?
Sb2 Zn3 Zn7 57.5(3) 9_665 . ?
Zn3 Zn3 Zn7 3(10) 12_666 11_566 ?
Zn3 Zn3 Zn7 87.94(16) 11_566 11_566 ?
Zn3 Zn3 Zn7 42.95(16) 2_565 11_566 ?
Zn7 Zn3 Zn7 175.7(4) 12_666 11_566 ?
Zn7 Zn3 Zn7 89.84(3) 2_565 11_566 ?
Sb2 Zn3 Zn7 121.1(12) 4_565 11_566 ?
Sb2 Zn3 Zn7 57.5(3) 10_565 11_566 ?
Sb2 Zn3 Zn7 117.6(10) 9_665 11_566 ?
Zn7 Zn3 Zn7 85.9(3) . 11_566 ?
Zn3 Zn3 Sb2 56(10) 12_666 3 ?
Zn3 Zn3 Sb2 56(10) 11_566 3 ?
Zn3 Zn3 Sb2 40.9(7) 2_565 3 ?
Zn7 Zn3 Sb2 120.8(11) 12_666 3 ?
Zn7 Zn3 Sb2 120.8(11) 2_565 3 ?
Sb2 Zn3 Sb2 94.1(14) 4_565 3 ?
Sb2 Zn3 Sb2 113.9(3) 10_565 3 ?
Sb2 Zn3 Sb2 113.9(3) 9_665 3 ?
Zn7 Zn3 Sb2 56.4(4) . 3 ?
Zn7 Zn3 Sb2 56.4(4) 11_566 3 ?
Zn3 Zn3 Zn5 113(10) 12_666 2_564 ?
Zn3 Zn3 Zn5 113(10) 11_566 2_564 ?
Zn3 Zn3 Zn5 120.8(4) 2_565 2_564 ?
Zn7 Zn3 Zn5 69.7(7) 12_666 2_564 ?
Zn7 Zn3 Zn5 69.7(7) 2_565 2_564 ?
Sb2 Zn3 Zn5 104.1(5) 4_565 2_564 ?
Sb2 Zn3 Zn5 56.3(8) 10_565 2_564 ?
Sb2 Zn3 Zn5 56.3(8) 9_665 2_564 ?
Zn7 Zn3 Zn5 112.1(11) . 2_564 ?
Zn7 Zn3 Zn5 112.1(11) 11_566 2_564 ?
Sb2 Zn3 Zn5 161.7(11) 3 2_564 ?
Sb1 Zn4 Sb1 116.62(4) . 3 ?
Sb1 Zn4 Sb1 116.62(4) . 4 ?
Sb1 Zn4 Sb1 93.20(4) 3 4 ?
Sb1 Zn4 Sb2 101.92(5) . 3 ?
Sb1 Zn4 Sb2 114.65(4) 3 3 ?
Sb1 Zn4 Sb2 114.65(4) 4 3 ?
Sb1 Zn4 Zn6 65.45(14) . . ?
Sb1 Zn4 Zn6 147.49(15) 3 . ?
Sb1 Zn4 Zn6 61.42(14) 4 . ?
Sb2 Zn4 Zn6 95.33(15) 3 . ?
Sb1 Zn4 Zn6 65.45(14) . 14_655 ?
Sb1 Zn4 Zn6 61.42(14) 3 14_655 ?
Sb1 Zn4 Zn6 147.49(15) 4 14_655 ?
Sb2 Zn4 Zn6 95.33(15) 3 14_655 ?
Zn6 Zn4 Zn6 130.9(3) . 14_655 ?
Sb1 Zn4 Zn4 98.43(3) . 2 ?
Sb1 Zn4 Zn4 54.48(2) 3 2 ?
Sb1 Zn4 Zn4 54.48(2) 4 2 ?
Sb2 Zn4 Zn4 159.65(3) 3 2 ?
Zn6 Zn4 Zn4 93.09(15) . 2 ?
Zn6 Zn4 Zn4 93.09(15) 14_655 2 ?
Sb1 Zn4 K 70.97(2) . . ?
Sb1 Zn4 K 168.30(5) 3 . ?
Sb1 Zn4 K 75.17(4) 4 . ?
Sb2 Zn4 K 70.28(4) 3 . ?
Zn6 Zn4 K 25.09(15) . . ?
Zn6 Zn4 K 129.83(15) 14_655 . ?
Zn4 Zn4 K 117.20(4) 2 . ?
Sb1 Zn4 K 70.97(2) . 11_566 ?
Sb1 Zn4 K 75.17(4) 3 11_566 ?
Sb1 Zn4 K 168.30(5) 4 11_566 ?
Sb2 Zn4 K 70.28(4) 3 11_566 ?
Zn6 Zn4 K 129.83(15) . 11_566 ?
Zn6 Zn4 K 25.09(15) 14_655 11_566 ?
Zn4 Zn4 K 117.20(4) 2 11_566 ?
K Zn4 K 116.41(8) . 11_566 ?
Sb1 Zn5 Sb2 118.97(3) 1_556 9_666 ?
Sb1 Zn5 Sb2 118.97(3) 1_556 10_566 ?
Sb2 Zn5 Sb2 93.50(4) 9_666 10_566 ?
Sb1 Zn5 Sb2 104.44(5) 1_556 3 ?
Sb2 Zn5 Sb2 110.39(3) 9_666 3 ?
Sb2 Zn5 Sb2 110.39(3) 10_566 3 ?
Sb1 Zn5 Zn6 61.21(13) 1_556 3 ?
Sb2 Zn5 Zn6 168.84(15) 9_666 3 ?
Sb2 Zn5 Zn6 95.76(14) 10_566 3 ?
Sb2 Zn5 Zn6 60.37(14) 3 3 ?
Sb1 Zn5 Zn6 61.21(13) 1_556 16_556 ?
Sb2 Zn5 Zn6 95.76(14) 9_666 16_556 ?
Sb2 Zn5 Zn6 168.84(15) 10_566 16_556 ?
Sb2 Zn5 Zn6 60.37(14) 3 16_556 ?
Zn6 Zn5 Zn6 74.4(3) 3 16_556 ?
Sb1 Zn5 Zn3 100.4(4) 1_556 2_566 ?
Sb2 Zn5 Zn3 55.7(2) 9_666 2_566 ?
Sb2 Zn5 Zn3 55.7(2) 10_566 2_566 ?
Sb2 Zn5 Zn3 155.2(4) 3 2_566 ?
Zn6 Zn5 Zn3 135.3(3) 3 2_566 ?
Zn6 Zn5 Zn3 135.3(3) 16_556 2_566 ?
Sb1 Zn5 Zn5 137.25(3) 1_556 11_567 ?
Sb2 Zn5 Zn5 103.74(2) 9_666 11_567 ?
Sb2 Zn5 Zn5 55.84(3) 10_566 11_567 ?
Sb2 Zn5 Zn5 55.23(4) 3 11_567 ?
Zn6 Zn5 Zn5 76.60(14) 3 11_567 ?
Zn6 Zn5 Zn5 115.57(15) 16_556 11_567 ?
Zn3 Zn5 Zn5 105.1(4) 2_566 11_567 ?
Sb1 Zn5 Zn5 137.25(3) 1_556 12_667 ?
Sb2 Zn5 Zn5 55.84(3) 9_666 12_667 ?
Sb2 Zn5 Zn5 103.74(2) 10_566 12_667 ?
Sb2 Zn5 Zn5 55.23(4) 3 12_667 ?
Zn6 Zn5 Zn5 115.57(15) 3 12_667 ?
Zn6 Zn5 Zn5 76.60(14) 16_556 12_667 ?
Zn3 Zn5 Zn5 105.1(4) 2_566 12_667 ?
Zn5 Zn5 Zn5 66.53(5) 11_567 12_667 ?
Sb1 Zn5 K 73.85(3) 1_556 3 ?
Sb2 Zn5 K 164.59(4) 9_666 3 ?
Sb2 Zn5 K 71.895(14) 10_566 3 ?
Sb2 Zn5 K 71.69(2) 3 3 ?
Zn6 Zn5 K 23.90(14) 3 3 ?
Zn6 Zn5 K 98.27(15) 16_556 3 ?
Zn3 Zn5 K 116.08(11) 2_566 3 ?
Zn5 Zn5 K 64.27(3) 11_567 3 ?
Zn5 Zn5 K 121.73(6) 12_667 3 ?
Sb1 Zn5 K 73.85(3) 1_556 9_666 ?
Sb2 Zn5 K 71.895(14) 9_666 9_666 ?
Sb2 Zn5 K 164.59(4) 10_566 9_666 ?
Sb2 Zn5 K 71.69(2) 3 9_666 ?
Zn6 Zn5 K 98.27(15) 3 9_666 ?
Zn6 Zn5 K 23.90(14) 16_556 9_666 ?
Zn3 Zn5 K 116.08(11) 2_566 9_666 ?
Zn5 Zn5 K 121.73(6) 11_567 9_666 ?
Zn5 Zn5 K 64.27(3) 12_667 9_666 ?
K Zn5 K 122.11(4) 3 9_666 ?
Zn7 K Zn6 116.9(3) . 8_665 ?
Zn7 K Zn6 116.9(3) . . ?
Zn6 K Zn6 126.3(5) 8_665 . ?
Zn7 K Zn4 73.87(5) . 12_666 ?
Zn6 K Zn4 49.4(3) 8_665 12_666 ?
Zn6 K Zn4 154.4(3) . 12_666 ?
Zn7 K Zn4 73.87(5) . . ?
Zn6 K Zn4 154.4(3) 8_665 . ?
Zn6 K Zn4 49.4(3) . . ?
Zn4 K Zn4 147.74(9) 12_666 . ?
Zn7 K Zn5 154.27(3) . 9_666 ?
Zn6 K Zn5 48.3(3) 8_665 9_666 ?
Zn6 K Zn5 81.4(3) . 9_666 ?
Zn4 K Zn5 82.37(3) 12_666 9_666 ?
Zn4 K Zn5 129.29(6) . 9_666 ?
Zn7 K Zn5 154.27(3) . 4_554 ?
Zn6 K Zn5 81.4(3) 8_665 4_554 ?
Zn6 K Zn5 48.3(3) . 4_554 ?
Zn4 K Zn5 129.29(6) 12_666 4_554 ?
Zn4 K Zn5 82.37(3) . 4_554 ?
Zn5 K Zn5 51.45(5) 9_666 4_554 ?
Zn7 K Sb2 40.17(3) . 9_665 ?
Zn6 K Sb2 94.2(3) 8_665 9_665 ?
Zn6 K Sb2 128.1(3) . 9_665 ?
Zn4 K Sb2 44.90(3) 12_666 9_665 ?
Zn4 K Sb2 106.49(6) . 9_665 ?
Zn5 K Sb2 114.59(2) 9_666 9_665 ?
Zn5 K Sb2 163.88(5) 4_554 9_665 ?
Zn7 K Sb2 40.17(3) . 3 ?
Zn6 K Sb2 128.1(3) 8_665 3 ?
Zn6 K Sb2 94.2(3) . 3 ?
Zn4 K Sb2 106.49(6) 12_666 3 ?
Zn4 K Sb2 44.90(3) . 3 ?
Zn5 K Sb2 163.88(5) 9_666 3 ?
Zn5 K Sb2 114.59(2) 4_554 3 ?
Sb2 K Sb2 80.34(6) 9_665 3 ?
Zn7 K Sb1 69.97(4) . . ?
Zn6 K Sb1 159.4(2) 8_665 . ?
Zn6 K Sb1 51.2(3) . . ?
Zn4 K Sb1 121.91(5) 12_666 . ?
Zn4 K Sb1 44.04(3) . . ?
Zn5 K Sb1 116.79(4) 9_666 . ?
Zn5 K Sb1 99.58(3) 4_554 . ?
Sb2 K Sb1 79.11(4) 9_665 . ?
Sb2 K Sb1 70.45(3) 3 . ?
Zn7 K Sb1 69.97(4) . 12_666 ?
Zn6 K Sb1 51.2(3) 8_665 12_666 ?
Zn6 K Sb1 159.4(2) . 12_666 ?
Zn4 K Sb1 44.04(3) 12_666 12_666 ?
Zn4 K Sb1 121.91(5) . 12_666 ?
Zn5 K Sb1 99.58(3) 9_666 12_666 ?
Zn5 K Sb1 116.79(4) 4_554 12_666 ?
Sb2 K Sb1 70.45(3) 9_665 12_666 ?
Sb2 K Sb1 79.12(4) 3 12_666 ?
Sb1 K Sb1 139.94(8) . 12_666 ?
Zn7 K K 94.30(8) . 9_666 ?
Zn6 K K 79.9(2) 8_665 9_666 ?
Zn6 K K 96.2(2) . 9_666 ?
Zn4 K K 106.38(3) 12_666 9_666 ?
Zn4 K K 76.09(3) . 9_666 ?
Zn5 K K 101.86(9) 9_666 9_666 ?
Zn5 K K 70.08(7) 4_554 9_666 ?
Sb2 K K 124.65(9) 9_665 9_666 ?
Sb2 K K 63.01(6) 3 9_666 ?
Sb1 K K 120.04(4) . 9_666 ?
Sb1 K K 63.30(3) 12_666 9_666 ?
K Zn6 Zn7 31.1(2) . . ?
K Zn6 Zn6 26.9(3) . 8_665 ?
Zn7 Zn6 Zn6 57.96(19) . 8_665 ?
K Zn6 Zn4 105.5(3) . . ?
Zn7 Zn6 Zn4 79.0(2) . . ?
Zn6 Zn6 Zn4 127.4(3) 8_665 . ?
K Zn6 Sb1 122.1(3) . 4 ?
Zn7 Zn6 Sb1 119.2(2) . 4 ?
Zn6 Zn6 Sb1 116.4(3) 8_665 4 ?
Zn4 Zn6 Sb1 58.29(14) . 4 ?
K Zn6 Sb2 118.5(3) . . ?
Zn7 Zn6 Sb2 140.0(3) . . ?
Zn6 Zn6 Sb2 96.4(2) 8_665 . ?
Zn4 Zn6 Sb2 135.7(3) . . ?
Sb1 Zn6 Sb2 99.1(2) 4 . ?
K Zn6 Zn5 107.8(3) . 4_554 ?
Zn7 Zn6 Zn5 134.8(3) . 4_554 ?
Zn6 Zn6 Zn5 83.36(18) 8_665 4_554 ?
Zn4 Zn6 Zn5 113.8(2) . 4_554 ?
Sb1 Zn6 Zn5 55.52(13) 4 4_554 ?
Sb2 Zn6 Zn5 58.88(14) . 4_554 ?
K Zn6 Sb1 104.7(3) . . ?
Zn7 Zn6 Sb1 76.6(2) . . ?
Zn6 Zn6 Sb1 128.3(2) 8_665 . ?
Zn4 Zn6 Sb1 56.08(13) . . ?
Sb1 Zn6 Sb1 106.2(2) 4 . ?
Sb2 Zn6 Sb1 104.7(2) . . ?
Zn5 Zn6 Sb1 147.6(3) 4_554 . ?
K Zn6 K 76.0(2) . 9_665 ?
Zn7 Zn6 K 77.90(16) . 9_665 ?
Zn6 Zn6 K 77.7(3) 8_665 9_665 ?
Zn4 Zn6 K 124.1(2) . 9_665 ?
Sb1 Zn6 K 161.5(3) 4 9_665 ?
Sb2 Zn6 K 66.06(14) . 9_665 ?
Zn5 Zn6 K 118.6(2) 4_554 9_665 ?
Sb1 Zn6 K 69.30(14) . 9_665 ?
K Zn7 Zn6 32.04(19) . 8_665 ?
K Zn7 Zn6 32.04(19) . . ?
Zn6 Zn7 Zn6 64.1(4) 8_665 . ?
K Zn7 Zn3 177.8(2) . 11_566 ?
Zn6 Zn7 Zn3 145.8(3) 8_665 11_566 ?
Zn6 Zn7 Zn3 150.1(3) . 11_566 ?
K Zn7 Zn3 177.79(19) . 2_565 ?
Zn6 Zn7 Zn3 150.1(3) 8_665 2_565 ?
Zn6 Zn7 Zn3 145.8(3) . 2_565 ?
Zn3 Zn7 Zn3 4.4(4) 11_566 2_565 ?
K Zn7 Sb2 118.7(2) . 9_665 ?
Zn6 Zn7 Sb2 100.75(18) 8_665 9_665 ?
Zn6 Zn7 Sb2 128.8(2) . 9_665 ?
Zn3 Zn7 Sb2 60.1(8) 11_566 9_665 ?
Zn3 Zn7 Sb2 62.6(8) 2_565 9_665 ?
K Zn7 Sb2 118.7(2) . 3 ?
Zn6 Zn7 Sb2 128.8(2) 8_665 3 ?
Zn6 Zn7 Sb2 100.75(18) . 3 ?
Zn3 Zn7 Sb2 62.6(8) 11_566 3 ?
Zn3 Zn7 Sb2 60.1(8) 2_565 3 ?
Sb2 Zn7 Sb2 122.7(4) 9_665 3 ?
K Zn7 Zn3 177.95(16) . 12_666 ?
Zn6 Zn7 Zn3 150.0(3) 8_665 12_666 ?
Zn6 Zn7 Zn3 145.9(3) . 12_666 ?
Zn3 Zn7 Zn3 4.3(3) 11_566 12_666 ?
Zn3 Zn7 Zn3 0.2(14) 2_565 12_666 ?
Sb2 Zn7 Zn3 62.7(8) 9_665 12_666 ?
Sb2 Zn7 Zn3 60.1(8) 3 12_666 ?
K Zn7 Zn3 177.95(17) . . ?
Zn6 Zn7 Zn3 145.9(3) 8_665 . ?
Zn6 Zn7 Zn3 150.0(3) . . ?
Zn3 Zn7 Zn3 0.2(14) 11_566 . ?
Zn3 Zn7 Zn3 4.3(3) 2_565 . ?
Sb2 Zn7 Zn3 60.1(8) 9_665 . ?
Sb2 Zn7 Zn3 62.7(8) 3 . ?
Zn3 Zn7 Zn3 4.1(3) 12_666 . ?
K Zn7 K 64.07(14) . 9_665 ?
Zn6 Zn7 K 72.9(2) 8_665 9_665 ?
Zn6 Zn7 K 63.46(19) . 9_665 ?
Zn3 Zn7 K 116.0(10) 11_566 9_665 ?
Zn3 Zn7 K 115.8(10) 2_565 9_665 ?
Sb2 Zn7 K 65.32(6) 9_665 9_665 ?
Sb2 Zn7 K 146.81(2) 3 9_665 ?
Zn3 Zn7 K 116.0(9) 12_666 9_665 ?
Zn3 Zn7 K 115.8(9) . 9_665 ?
K Zn7 K 64.07(14) . 9_666 ?
Zn6 Zn7 K 63.46(19) 8_665 9_666 ?
Zn6 Zn7 K 72.9(2) . 9_666 ?
Zn3 Zn7 K 115.8(10) 11_566 9_666 ?
Zn3 Zn7 K 116.0(10) 2_565 9_666 ?
Sb2 Zn7 K 146.81(2) 9_665 9_666 ?
Sb2 Zn7 K 65.32(6) 3 9_666 ?
Zn3 Zn7 K 115.8(9) 12_666 9_666 ?
Zn3 Zn7 K 116.0(9) . 9_666 ?
K Zn7 K 128.1(3) 9_665 9_666 ?
 
_refine_diff_density_max    1.113
_refine_diff_density_min   -1.116
_refine_diff_density_rms    0.198



