# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_Zn4Sb3_EM_P0
_database_code_depnum_ccdc_archive 'CCDC 1486273'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.41'
_chemical_formula_sum            'Sb30 Zn38.41'
_chemical_formula_weight         6163.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.1875(9)
_cell_length_b                   12.1875(9)
_cell_length_c                   12.3911(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1593.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       101.325
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.986
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8149.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                770
_reflns_number_total             865
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         865
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+38.7460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.64447(3) 0.0000 0.2500 0.01724(10) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19688(4) 0.01642(10) Uani 1 3 d S T P . .
Zn1 Zn 0.83117(6) 0.25400(6) 0.23681(5) 0.02647(18) Uani 0.921(3) 1 d . . . A 1
Zn2 Zn 0.772(3) 0.239(3) 0.310(2) 0.069(4) Uiso 0.044(3) 1 d . . . A 2
Zn3 Zn 0.912(2) 0.408(2) 0.2336(19) 0.069(4) Uiso 0.054(3) 1 d . . . A 2
Zn4 Zn 0.772(3) 0.204(3) 0.090(2) 0.069(4) Uiso 0.048(2) 1 d . . . A 2


_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 Zn1 2.7204(7) 32 ?
Sb1 Zn1 2.7204(7) 30_445 ?
Sb1 Zn2 2.57(3) 32 ?
Sb1 Zn2 2.57(3) 30_445 ?
Sb1 Zn2 2.63(3) 5 ?
Sb1 Zn2 2.63(3) . ?
Sb1 Zn3 2.70(2) 25_655 ?
Sb1 Zn3 2.54(2) 4_545 ?
Sb1 Zn3 2.54(2) 3_665 ?
Sb1 Zn3 2.70(2) 35_645 ?
Sb1 Zn4 2.64(3) 35_645 ?
Sb1 Zn4 2.64(3) 25_655 ?
Sb2 Zn1 2.6717(6) . ?
Sb2 Zn1 2.6717(7) 2_655 ?
Sb2 Zn1 2.6717(7) 3_665 ?
Sb2 Zn2 2.54(3) . ?
Sb2 Zn2 2.54(3) 2_655 ?
Sb2 Zn2 2.54(3) 3_665 ?
Sb2 Zn3 2.69(2) 3_665 ?
Sb2 Zn3 2.69(2) . ?
Sb2 Zn3 2.69(2) 2_655 ?
Sb2 Zn4 2.81(3) 2_655 ?
Sb2 Zn4 2.81(3) . ?
Sb2 Zn4 2.81(3) 3_665 ?
Zn1 Sb1 2.7786(7) 25_655 ?
Zn1 Sb1 2.7204(7) 33_545 ?
Zn1 Zn1 2.7691(13) 25_655 ?
Zn2 Sb1 2.57(3) 33_545 ?
Zn2 Sb2 2.90(3) 31_655 ?
Zn2 Zn2 2.19(3) 33_545 ?
Zn2 Zn2 2.19(3) 32 ?
Zn2 Zn3 2.67(4) 35_645 ?
Zn2 Zn3 3.07(4) 3_665 ?
Zn2 Zn3 2.12(4) . ?
Zn2 Zn3 1.73(4) 32 ?
Zn2 Zn4 2.58(4) 25_655 ?
Zn2 Zn4 2.75(4) . ?
Zn3 Sb1 2.70(2) 25_655 ?
Zn3 Sb1 2.54(2) 2_655 ?
Zn3 Sb1 2.85(3) 33_545 ?
Zn3 Zn2 2.67(4) 29_655 ?
Zn3 Zn2 1.73(4) 33_545 ?
Zn3 Zn2 3.07(4) 2_655 ?
Zn3 Zn3 1.90(5) 6_765 ?
Zn3 Zn4 2.08(4) 17_554 ?
Zn3 Zn4 2.82(3) . ?
Zn3 Zn4 3.16(3) 9_665 ?
Zn4 Sb1 2.89(3) 15_654 ?
Zn4 Sb1 2.64(3) 25_655 ?
Zn4 Sb2 2.90(3) 16_544 ?
Zn4 Zn2 2.58(4) 25_655 ?
Zn4 Zn3 2.08(4) 17_554 ?
Zn4 Zn4 2.83(5) 25_655 ?
Zn4 Zn4 2.73(6) 17_554 ?
Zn4 Zn4 2.24(5) 18_654 ?

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
Zn1 Sb1 Zn1 125.69(3) 32 30_445 ?
Zn2 Sb1 Zn2 97.5(13) 32 30_445 ?
Zn2 Sb1 Zn2 49.9(10) 32 . ?
Zn2 Sb1 Zn2 134.1(7) 30_445 . ?
Zn2 Sb1 Zn2 134.1(7) 32 5 ?
Zn2 Sb1 Zn2 49.9(10) 30_445 5 ?
Zn2 Sb1 Zn2 175.5(13) 5 . ?
Zn2 Sb1 Zn3 85.7(8) 30_445 25_655 ?
Zn2 Sb1 Zn3 116.5(8) 5 35_645 ?
Zn2 Sb1 Zn3 85.7(8) 32 35_645 ?
Zn2 Sb1 Zn3 162.2(8) 30_445 35_645 ?
Zn2 Sb1 Zn3 116.5(8) . 25_655 ?
Zn2 Sb1 Zn3 60.1(8) . 35_645 ?
Zn2 Sb1 Zn3 162.2(8) 32 25_655 ?
Zn2 Sb1 Zn3 60.1(8) 5 25_655 ?
Zn2 Sb1 Zn4 107.4(9) 32 25_655 ?
Zn2 Sb1 Zn4 146.0(9) 32 35_645 ?
Zn2 Sb1 Zn4 58.7(8) 5 35_645 ?
Zn2 Sb1 Zn4 146.1(9) 30_445 25_655 ?
Zn2 Sb1 Zn4 107.4(9) 30_445 35_645 ?
Zn2 Sb1 Zn4 116.8(9) 5 25_655 ?
Zn2 Sb1 Zn4 58.7(8) . 25_655 ?
Zn2 Sb1 Zn4 116.8(9) . 35_645 ?
Zn3 Sb1 Zn2 111.5(9) 3_665 5 ?
Zn3 Sb1 Zn2 73.0(8) 3_665 . ?
Zn3 Sb1 Zn2 63.2(9) 3_665 30_445 ?
Zn3 Sb1 Zn2 63.2(9) 4_545 32 ?
Zn3 Sb1 Zn2 39.6(8) 4_545 30_445 ?
Zn3 Sb1 Zn2 39.6(8) 3_665 32 ?
Zn3 Sb1 Zn2 111.5(9) 4_545 . ?
Zn3 Sb1 Zn2 73.0(8) 4_545 5 ?
Zn3 Sb1 Zn3 131.8(4) 4_545 35_645 ?
Zn3 Sb1 Zn3 96.7(10) 25_655 35_645 ?
Zn3 Sb1 Zn3 44.1(11) 4_545 3_665 ?
Zn3 Sb1 Zn3 124.4(7) 3_665 35_645 ?
Zn3 Sb1 Zn3 131.8(4) 3_665 25_655 ?
Zn3 Sb1 Zn3 124.4(7) 4_545 25_655 ?
Zn3 Sb1 Zn4 170.2(8) 4_545 25_655 ?
Zn3 Sb1 Zn4 170.2(8) 3_665 35_645 ?
Zn3 Sb1 Zn4 127.0(8) 4_545 35_645 ?
Zn3 Sb1 Zn4 127.0(8) 3_665 25_655 ?
Zn4 Sb1 Zn3 63.8(7) 35_645 35_645 ?
Zn4 Sb1 Zn3 45.9(8) 35_645 25_655 ?
Zn4 Sb1 Zn3 45.9(8) 25_655 35_645 ?
Zn4 Sb1 Zn3 63.8(7) 25_655 25_655 ?
Zn4 Sb1 Zn4 62.3(12) 25_655 35_645 ?
Zn1 Sb2 Zn1 116.651(11) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.650(11) . 2_655 ?
Zn1 Sb2 Zn1 116.651(11) . 3_665 ?
Zn2 Sb2 Zn2 92.5(9) . 3_665 ?
Zn2 Sb2 Zn2 92.5(9) 3_665 2_655 ?
Zn2 Sb2 Zn2 92.5(9) . 2_655 ?
Zn2 Sb2 Zn3 71.9(9) . 3_665 ?
Zn2 Sb2 Zn3 134.6(8) . 2_655 ?
Zn2 Sb2 Zn3 134.6(8) 3_665 . ?
Zn2 Sb2 Zn3 134.6(8) 2_655 3_665 ?
Zn2 Sb2 Zn3 47.8(9) 2_655 2_655 ?
Zn2 Sb2 Zn3 71.9(9) 3_665 2_655 ?
Zn2 Sb2 Zn3 71.9(9) 2_655 . ?
Zn2 Sb2 Zn3 47.8(9) . . ?
Zn2 Sb2 Zn3 47.8(9) 3_665 3_665 ?
Zn2 Sb2 Zn4 61.7(8) . . ?
Zn2 Sb2 Zn4 133.1(9) 3_665 2_655 ?
Zn2 Sb2 Zn4 61.7(8) 3_665 3_665 ?
Zn2 Sb2 Zn4 124.7(9) 3_665 . ?
Zn2 Sb2 Zn4 61.7(8) 2_655 2_655 ?
Zn2 Sb2 Zn4 133.1(9) 2_655 . ?
Zn2 Sb2 Zn4 124.7(9) 2_655 3_665 ?
Zn2 Sb2 Zn4 124.7(9) . 2_655 ?
Zn2 Sb2 Zn4 133.1(9) . 3_665 ?
Zn3 Sb2 Zn3 117.2(3) . 3_665 ?
Zn3 Sb2 Zn3 117.2(3) . 2_655 ?
Zn3 Sb2 Zn3 117.2(3) 3_665 2_655 ?
Zn3 Sb2 Zn4 61.6(7) . . ?
Zn3 Sb2 Zn4 77.0(7) 2_655 3_665 ?
Zn3 Sb2 Zn4 159.6(8) . 3_665 ?
Zn3 Sb2 Zn4 77.0(7) 3_665 . ?
Zn3 Sb2 Zn4 77.0(7) . 2_655 ?
Zn3 Sb2 Zn4 159.6(8) 2_655 . ?
Zn3 Sb2 Zn4 159.6(8) 3_665 2_655 ?
Zn3 Sb2 Zn4 61.6(7) 2_655 2_655 ?
Zn3 Sb2 Zn4 61.6(7) 3_665 3_665 ?
Zn4 Sb2 Zn4 99.7(7) . 3_665 ?
Zn4 Sb2 Zn4 99.7(7) 2_655 3_665 ?
Zn4 Sb2 Zn4 99.7(7) . 2_655 ?
Sb1 Zn1 Sb1 107.68(2) 33_545 . ?
Sb1 Zn1 Sb1 120.27(2) 25_655 . ?
Sb1 Zn1 Sb1 98.21(2) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.64(3) 33_545 25_655 ?
Sb2 Zn1 Sb1 93.97(2) . . ?
Sb2 Zn1 Sb1 113.40(3) . 25_655 ?
Sb2 Zn1 Sb1 125.09(3) . 33_545 ?
Sb2 Zn1 Zn1 117.91(4) . 25_655 ?
Zn1 Zn1 Sb1 60.06(2) 25_655 . ?
Zn1 Zn1 Sb1 60.21(2) 25_655 25_655 ?
Sb1 Zn2 Sb1 117.5(11) 33_545 . ?
Sb1 Zn2 Sb2 119.8(11) . 31_655 ?
Sb1 Zn2 Sb2 93.6(9) 33_545 31_655 ?
Sb1 Zn2 Zn3 52.1(7) . 3_665 ?
Sb1 Zn2 Zn3 162.5(13) 33_545 3_665 ?
Sb1 Zn2 Zn3 57.9(8) 33_545 35_645 ?
Sb1 Zn2 Zn3 61.3(8) . 35_645 ?
Sb1 Zn2 Zn4 119.2(12) 33_545 . ?
Sb1 Zn2 Zn4 68.2(9) 33_545 25_655 ?
Sb1 Zn2 Zn4 66.3(9) . . ?
Sb2 Zn2 Sb1 139.4(13) . 33_545 ?
Sb2 Zn2 Sb1 101.1(10) . . ?
Sb2 Zn2 Sb2 76.6(8) . 31_655 ?
Sb2 Zn2 Zn3 56.4(7) . 3_665 ?
Sb2 Zn2 Zn3 82.8(9) 31_655 3_665 ?
Sb2 Zn2 Zn3 162.3(14) . 35_645 ?
Sb2 Zn2 Zn4 127.8(13) . 25_655 ?
Sb2 Zn2 Zn4 64.1(9) . . ?
Zn2 Zn2 Sb1 132(2) 32 33_545 ?
Zn2 Zn2 Sb1 175.8(13) 33_545 . ?
Zn2 Zn2 Sb1 63.5(12) 32 . ?
Zn2 Zn2 Sb1 66.6(14) 33_545 33_545 ?
Zn2 Zn2 Sb2 57.8(9) 32 31_655 ?
Zn2 Zn2 Sb2 75.2(8) 32 . ?
Zn2 Zn2 Sb2 75.2(8) 33_545 . ?
Zn2 Zn2 Sb2 57.8(9) 33_545 31_655 ?
Zn2 Zn2 Zn2 113.2(12) 33_545 32 ?
Zn2 Zn2 Zn3 122.4(18) 33_545 35_645 ?
Zn2 Zn2 Zn3 94.4(16) 32 35_645 ?
Zn2 Zn2 Zn3 33.3(10) 32 3_665 ?
Zn2 Zn2 Zn3 123.7(9) 33_545 3_665 ?
Zn2 Zn2 Zn4 122.6(16) 32 25_655 ?
Zn2 Zn2 Zn4 104.9(17) 32 . ?
Zn2 Zn2 Zn4 113.1(19) 33_545 . ?
Zn2 Zn2 Zn4 123.0(16) 33_545 25_655 ?
Zn3 Zn2 Sb1 78.7(14) 32 . ?
Zn3 Zn2 Sb1 74.1(11) . 33_545 ?
Zn3 Zn2 Sb1 133.7(15) . . ?
Zn3 Zn2 Sb1 69.2(12) 32 33_545 ?
Zn3 Zn2 Sb2 102.7(13) . 31_655 ?
Zn3 Zn2 Sb2 70.0(11) . . ?
Zn3 Zn2 Sb2 110.2(11) 35_645 31_655 ?
Zn3 Zn2 Sb2 134.9(17) 32 . ?
Zn3 Zn2 Sb2 65.6(12) 32 31_655 ?
Zn3 Zn2 Zn2 103(2) 32 33_545 ?
Zn3 Zn2 Zn2 64.3(19) 32 32 ?
Zn3 Zn2 Zn2 47.2(13) . 33_545 ?
Zn3 Zn2 Zn2 143.5(14) . 32 ?
Zn3 Zn2 Zn3 45.3(14) 32 35_645 ?
Zn3 Zn2 Zn3 107.3(11) 35_645 3_665 ?
Zn3 Zn2 Zn3 140.3(19) 32 . ?
Zn3 Zn2 Zn3 93.9(15) 32 3_665 ?
Zn3 Zn2 Zn3 123.3(16) . 3_665 ?
Zn3 Zn2 Zn3 122.1(13) . 35_645 ?
Zn3 Zn2 Zn4 143.8(18) 32 . ?
Zn3 Zn2 Zn4 106.2(13) 35_645 . ?
Zn3 Zn2 Zn4 69.3(12) . . ?
Zn3 Zn2 Zn4 92.0(15) 32 25_655 ?
Zn3 Zn2 Zn4 88.3(14) . 25_655 ?
Zn4 Zn2 Sb1 60.8(9) 25_655 . ?
Zn4 Zn2 Sb2 140.4(12) . 31_655 ?
Zn4 Zn2 Sb2 155.6(13) 25_655 31_655 ?
Zn4 Zn2 Zn3 46.7(9) 25_655 35_645 ?
Zn4 Zn2 Zn3 109.5(12) 25_655 3_665 ?
Zn4 Zn2 Zn3 71.9(10) . 3_665 ?
Zn4 Zn2 Zn4 63.9(11) 25_655 . ?
Sb1 Zn3 Sb1 96.9(8) 25_655 33_545 ?
Sb1 Zn3 Sb1 111.1(8) 2_655 33_545 ?
Sb1 Zn3 Sb1 116.0(9) 2_655 25_655 ?
Sb1 Zn3 Sb2 99.4(8) 2_655 . ?
Sb1 Zn3 Zn2 108.9(10) 33_545 2_655 ?
Sb1 Zn3 Zn2 59.0(8) 2_655 29_655 ?
Sb1 Zn3 Zn2 154.2(11) 25_655 2_655 ?
Sb1 Zn3 Zn2 54.9(7) 2_655 2_655 ?
Sb1 Zn3 Zn4 57.0(7) 25_655 . ?
Sb1 Zn3 Zn4 51.8(6) 33_545 9_665 ?
Sb1 Zn3 Zn4 59.8(7) 2_655 9_665 ?
Sb1 Zn3 Zn4 112.3(9) 25_655 9_665 ?
Sb1 Zn3 Zn4 140.9(11) 2_655 . ?
Sb2 Zn3 Sb1 115.2(9) . 25_655 ?
Sb2 Zn3 Sb1 119.4(9) . 33_545 ?
Sb2 Zn3 Zn2 51.7(7) . 2_655 ?
Sb2 Zn3 Zn4 61.2(7) . . ?
Sb2 Zn3 Zn4 132.5(10) . 9_665 ?
Zn2 Zn3 Sb1 105.9(12) . 25_655 ?
Zn2 Zn3 Sb1 58.6(8) 29_655 25_655 ?
Zn2 Zn3 Sb1 64.8(12) 33_545 33_545 ?
Zn2 Zn3 Sb1 161.5(16) 33_545 25_655 ?
Zn2 Zn3 Sb1 104.9(10) 29_655 33_545 ?
Zn2 Zn3 Sb1 138.1(14) . 2_655 ?
Zn2 Zn3 Sb1 60.0(10) . 33_545 ?
Zn2 Zn3 Sb1 71.1(13) 33_545 2_655 ?
Zn2 Zn3 Sb2 135.7(12) 29_655 . ?
Zn2 Zn3 Sb2 78.6(13) 33_545 . ?
Zn2 Zn3 Sb2 62.2(10) . . ?
Zn2 Zn3 Zn2 158.7(14) . 29_655 ?
Zn2 Zn3 Zn2 87.6(15) . 2_655 ?
Zn2 Zn3 Zn2 68.5(15) 33_545 . ?
Zn2 Zn3 Zn2 44.2(14) 33_545 2_655 ?
Zn2 Zn3 Zn2 112.6(11) 29_655 2_655 ?
Zn2 Zn3 Zn2 121.1(17) 33_545 29_655 ?
Zn2 Zn3 Zn3 94.5(19) 33_545 6_765 ?
Zn2 Zn3 Zn4 54.8(12) 33_545 9_665 ?
Zn2 Zn3 Zn4 132.7(18) 33_545 17_554 ?
Zn2 Zn3 Zn4 129.2(16) 33_545 . ?
Zn2 Zn3 Zn4 103.4(13) . 9_665 ?
Zn2 Zn3 Zn4 109.5(12) 29_655 . ?
Zn2 Zn3 Zn4 73.2(10) 29_655 9_665 ?
Zn2 Zn3 Zn4 84.8(9) 2_655 9_665 ?
Zn2 Zn3 Zn4 65.9(11) . . ?
Zn3 Zn3 Sb1 67.9(6) 6_765 2_655 ?
Zn3 Zn3 Sb1 65.9(11) 6_765 33_545 ?
Zn3 Zn3 Sb1 74.1(11) 6_765 25_655 ?
Zn3 Zn3 Sb2 167.1(6) 6_765 . ?
Zn3 Zn3 Zn2 125.5(17) 6_765 . ?
Zn3 Zn3 Zn2 40.2(11) 6_765 29_655 ?
Zn3 Zn3 Zn2 116.1(10) 6_765 2_655 ?
Zn3 Zn3 Zn4 104.6(18) 6_765 17_554 ?
Zn3 Zn3 Zn4 130.1(13) 6_765 . ?
Zn3 Zn3 Zn4 39.7(12) 6_765 9_665 ?
Zn4 Zn3 Sb1 162.1(13) 17_554 33_545 ?
Zn4 Zn3 Sb1 108.0(9) . 33_545 ?
Zn4 Zn3 Sb1 76.7(11) 17_554 2_655 ?
Zn4 Zn3 Sb1 65.4(10) 17_554 25_655 ?
Zn4 Zn3 Sb2 73.4(10) 17_554 . ?
Zn4 Zn3 Zn2 112.6(11) . 2_655 ?
Zn4 Zn3 Zn2 64.4(12) 17_554 29_655 ?
Zn4 Zn3 Zn2 88.9(12) 17_554 2_655 ?
Zn4 Zn3 Zn2 125.3(16) 17_554 . ?
Zn4 Zn3 Zn4 130.5(14) 17_554 9_665 ?
Zn4 Zn3 Zn4 65.6(13) 17_554 . ?
Zn4 Zn3 Zn4 158.2(11) . 9_665 ?
Sb1 Zn4 Sb1 107.0(9) 25_655 15_654 ?
Sb1 Zn4 Sb1 119.4(9) 25_655 . ?
Sb1 Zn4 Sb1 90.9(8) 15_654 . ?
Sb1 Zn4 Sb2 87.2(7) 15_654 16_544 ?
Sb1 Zn4 Sb2 110.7(10) 25_655 16_544 ?
Sb1 Zn4 Sb2 113.4(10) 25_655 . ?
Sb1 Zn4 Zn2 91.7(10) 25_655 . ?
Sb1 Zn4 Zn3 59.3(7) 25_655 . ?
Sb1 Zn4 Zn4 65.1(10) 25_655 25_655 ?
Sb1 Zn4 Zn4 58.9(6) 25_655 17_554 ?
Sb2 Zn4 Sb1 87.7(7) . . ?
Sb2 Zn4 Sb1 134.1(10) . 15_654 ?
Sb2 Zn4 Sb1 127.9(9) 16_544 . ?
Sb2 Zn4 Sb2 59.1(5) . 16_544 ?
Sb2 Zn4 Zn3 57.1(7) . . ?
Sb2 Zn4 Zn4 109.3(13) . 25_655 ?
Zn2 Zn4 Sb1 60.5(9) 25_655 25_655 ?
Zn2 Zn4 Sb1 55.6(8) 25_655 15_654 ?
Zn2 Zn4 Sb1 88.6(10) 25_655 . ?
Zn2 Zn4 Sb1 54.9(8) . . ?
Zn2 Zn4 Sb1 145.8(13) . 15_654 ?
Zn2 Zn4 Sb2 130.0(11) 25_655 16_544 ?
Zn2 Zn4 Sb2 169.7(13) 25_655 . ?
Zn2 Zn4 Sb2 54.2(8) . . ?
Zn2 Zn4 Sb2 113.1(11) . 16_544 ?
Zn2 Zn4 Zn2 116.1(11) 25_655 . ?
Zn2 Zn4 Zn3 114.0(12) 25_655 . ?
Zn2 Zn4 Zn3 44.8(9) . . ?
Zn2 Zn4 Zn4 61.0(11) 25_655 25_655 ?
Zn2 Zn4 Zn4 115.3(10) 25_655 17_554 ?
Zn2 Zn4 Zn4 55.2(10) . 25_655 ?
Zn3 Zn4 Sb1 98.7(9) . . ?
Zn3 Zn4 Sb1 68.7(10) 17_554 25_655 ?
Zn3 Zn4 Sb1 58.7(9) 17_554 15_654 ?
Zn3 Zn4 Sb1 165.9(11) . 15_654 ?
Zn3 Zn4 Sb1 148.7(14) 17_554 . ?
Zn3 Zn4 Sb2 63.0(10) 17_554 16_544 ?
Zn3 Zn4 Sb2 94.8(9) . 16_544 ?
Zn3 Zn4 Sb2 117.9(13) 17_554 . ?
Zn3 Zn4 Zn2 68.9(12) 17_554 25_655 ?
Zn3 Zn4 Zn2 154.7(16) 17_554 . ?
Zn3 Zn4 Zn3 110.0(13) 17_554 . ?
Zn3 Zn4 Zn4 70.4(13) 17_554 17_554 ?
Zn3 Zn4 Zn4 104.8(18) 17_554 18_654 ?
Zn3 Zn4 Zn4 123.5(17) 17_554 25_655 ?
Zn3 Zn4 Zn4 71.4(11) . 25_655 ?
Zn4 Zn4 Sb1 68.7(10) 18_654 15_654 ?
Zn4 Zn4 Sb1 128.1(15) 17_554 15_654 ?
Zn4 Zn4 Sb1 66.1(10) 18_654 . ?
Zn4 Zn4 Sb1 173.6(18) 18_654 25_655 ?
Zn4 Zn4 Sb1 140.7(15) 17_554 . ?
Zn4 Zn4 Sb1 106.8(13) 25_655 15_654 ?
Zn4 Zn4 Sb1 54.4(9) 25_655 . ?
Zn4 Zn4 Sb2 64.9(8) 18_654 16_544 ?
Zn4 Zn4 Sb2 59.9(7) 17_554 16_544 ?
Zn4 Zn4 Sb2 68.9(8) 18_654 . ?
Zn4 Zn4 Sb2 63.0(7) 17_554 . ?
Zn4 Zn4 Sb2 166.0(16) 25_655 16_544 ?
Zn4 Zn4 Zn2 94.4(16) 18_654 . ?
Zn4 Zn4 Zn2 118.1(11) 18_654 25_655 ?
Zn4 Zn4 Zn2 86.0(13) 17_554 . ?
Zn4 Zn4 Zn3 124.7(13) 18_654 . ?
Zn4 Zn4 Zn3 44.1(9) 17_554 . ?
Zn4 Zn4 Zn4 119.5(3) 18_654 17_554 ?
Zn4 Zn4 Zn4 120.4(17) 18_654 25_655 ?
Zn4 Zn4 Zn4 108.9(15) 17_554 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P1
_database_code_depnum_ccdc_archive 'CCDC 1486274'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.43'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.0979(8)
_cell_length_b                   12.0979(8)
_cell_length_c                   12.3097(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1560.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1040000(20000)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      4.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.295
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1269 before and 0.0552 after correction. The Ratio of minimum to maximum transmission is 0.8149. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.840
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6306
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.585
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                420
_reflns_number_total             526
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.435
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         526
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+17.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.64348(6) 0.0000 0.2500 0.0179(2) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19712(8) 0.0173(2) Uani 1 3 d S T P . .
Zn1 Zn 0.83154(9) 0.25415(10) 0.23639(11) 0.0261(4) Uani 0.922(4) 1 d . . . A 1
Zn2 Zn 0.776(4) 0.236(4) 0.313(4) 0.042(4) Uiso 0.031(3) 1 d . . . A 2
Zn3 Zn 0.903(2) 0.395(2) 0.239(3) 0.042(4) Uiso 0.052(3) 1 d . . . A 2
Zn4 Zn 0.7707(17) 0.2002(18) 0.087(2) 0.042(4) Uiso 0.063(3) 1 d . . . A 2


_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 Zn1 2.6984(13) 32 ?
Sb1 Zn1 2.6985(13) 30_445 ?
Sb1 Zn2 2.49(4) 32 ?
Sb1 Zn2 2.49(4) 30_445 ?
Sb1 Zn2 2.60(4) . ?
Sb1 Zn2 2.60(4) 5 ?
Sb1 Zn3 2.73(3) 35_645 ?
Sb1 Zn3 2.63(2) 3_665 ?
Sb1 Zn3 2.63(2) 4_545 ?
Sb1 Zn3 2.73(3) 25_655 ?
Sb1 Zn4 2.647(18) 35_645 ?
Sb1 Zn4 2.647(18) 25_655 ?
Sb2 Sb2 2.801(2) 16_544 ?
Sb2 Zn1 2.6535(10) 2_655 ?
Sb2 Zn1 2.6535(10) . ?
Sb2 Zn1 2.6535(10) 3_665 ?
Sb2 Zn2 2.59(4) . ?
Sb2 Zn2 2.59(4) 3_665 ?
Sb2 Zn2 2.59(4) 2_655 ?
Sb2 Zn3 2.62(2) 2_655 ?
Sb2 Zn3 2.62(2) . ?
Sb2 Zn3 2.62(2) 3_665 ?
Sb2 Zn4 2.838(19) . ?
Sb2 Zn4 2.837(19) 2_655 ?
Zn1 Sb1 2.6985(13) 33_545 ?
Zn1 Sb1 2.7607(13) 25_655 ?
Zn1 Zn1 2.742(2) 25_655 ?
Zn2 Sb1 2.49(4) 33_545 ?
Zn2 Sb2 2.89(4) 31_655 ?
Zn2 Zn2 2.22(4) 33_545 ?
Zn2 Zn2 2.22(4) 32 ?
Zn2 Zn3 2.72(5) 35_645 ?
Zn2 Zn3 3.10(5) 3_665 ?
Zn2 Zn3 1.98(5) . ?
Zn2 Zn3 1.63(5) 32 ?
Zn2 Zn4 2.48(4) 25_655 ?
Zn2 Zn4 2.81(6) . ?
Zn3 Sb1 2.75(3) 33_545 ?
Zn3 Sb1 2.63(2) 2_655 ?
Zn3 Sb1 2.73(3) 25_655 ?
Zn3 Zn2 3.10(5) 2_655 ?
Zn3 Zn2 1.63(5) 33_545 ?
Zn3 Zn2 2.72(5) 29_655 ?
Zn3 Zn3 2.06(5) 6_765 ?
Zn3 Zn4 3.13(3) 25_655 ?
Zn3 Zn4 2.14(4) 17_554 ?
Zn3 Zn4 2.80(4) . ?
Zn4 Sb1 2.80(2) 15_654 ?
Zn4 Sb1 2.647(18) 25_655 ?
Zn4 Sb2 2.88(2) 16_544 ?
Zn4 Zn2 2.48(4) 25_655 ?
Zn4 Zn3 2.14(4) 17_554 ?
Zn4 Zn4 2.84(4) 25_655 ?
Zn4 Zn4 2.18(4) 18_654 ?
Zn4 Zn4 2.79(4) 17_554 ?

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
Zn1 Sb1 Zn1 126.36(5) 32 30_445 ?
Zn2 Sb1 Zn2 51.6(14) 32 . ?
Zn2 Sb1 Zn2 172.6(17) . 5 ?
Zn2 Sb1 Zn2 51.6(14) 30_445 5 ?
Zn2 Sb1 Zn2 135.1(10) 30_445 . ?
Zn2 Sb1 Zn2 135.1(10) 32 5 ?
Zn2 Sb1 Zn2 96.0(19) 32 30_445 ?
Zn2 Sb1 Zn3 37.1(12) 30_445 4_545 ?
Zn2 Sb1 Zn3 64.3(11) 30_445 3_665 ?
Zn2 Sb1 Zn3 114.5(10) 5 3_665 ?
Zn2 Sb1 Zn3 87.8(12) 32 35_645 ?
Zn2 Sb1 Zn3 72.8(10) . 3_665 ?
Zn2 Sb1 Zn3 87.8(12) 30_445 25_655 ?
Zn2 Sb1 Zn3 61.4(11) 5 25_655 ?
Zn2 Sb1 Zn3 61.4(11) . 35_645 ?
Zn2 Sb1 Zn3 159.6(11) 32 25_655 ?
Zn2 Sb1 Zn3 114.5(10) . 4_545 ?
Zn2 Sb1 Zn3 113.0(11) . 25_655 ?
Zn2 Sb1 Zn3 72.8(10) 5 4_545 ?
Zn2 Sb1 Zn3 64.3(11) 32 4_545 ?
Zn2 Sb1 Zn3 159.6(11) 30_445 35_645 ?
Zn2 Sb1 Zn3 37.1(12) 32 3_665 ?
Zn2 Sb1 Zn3 113.0(11) 5 35_645 ?
Zn2 Sb1 Zn4 116.2(10) 5 25_655 ?
Zn2 Sb1 Zn4 147.5(12) 30_445 25_655 ?
Zn2 Sb1 Zn4 56.5(9) 5 35_645 ?
Zn2 Sb1 Zn4 147.5(12) 32 35_645 ?
Zn2 Sb1 Zn4 56.5(9) . 25_655 ?
Zn2 Sb1 Zn4 107.1(10) 30_445 35_645 ?
Zn2 Sb1 Zn4 107.1(10) 32 25_655 ?
Zn2 Sb1 Zn4 116.2(10) . 35_645 ?
Zn3 Sb1 Zn3 124.2(9) 4_545 25_655 ?
Zn3 Sb1 Zn3 132.3(4) 4_545 35_645 ?
Zn3 Sb1 Zn3 46.1(10) 4_545 3_665 ?
Zn3 Sb1 Zn3 132.3(4) 3_665 25_655 ?
Zn3 Sb1 Zn3 124.2(9) 3_665 35_645 ?
Zn3 Sb1 Zn3 95.7(11) 25_655 35_645 ?
Zn3 Sb1 Zn4 170.9(6) 4_545 25_655 ?
Zn3 Sb1 Zn4 125.2(7) 4_545 35_645 ?
Zn3 Sb1 Zn4 125.2(7) 3_665 25_655 ?
Zn3 Sb1 Zn4 170.9(6) 3_665 35_645 ?
Zn4 Sb1 Zn3 62.8(7) 25_655 25_655 ?
Zn4 Sb1 Zn3 62.8(7) 35_645 35_645 ?
Zn4 Sb1 Zn3 46.9(8) 35_645 25_655 ?
Zn4 Sb1 Zn3 46.9(8) 25_655 35_645 ?
Zn4 Sb1 Zn4 63.7(8) 25_655 35_645 ?
Sb2 Sb2 Zn4 61.4(5) 16_544 2_655 ?
Sb2 Sb2 Zn4 61.4(5) 16_544 . ?
Zn1 Sb2 Sb2 100.50(4) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.50(4) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.50(4) . 16_544 ?
Zn1 Sb2 Zn1 116.76(2) . 2_655 ?
Zn1 Sb2 Zn1 116.76(2) . 3_665 ?
Zn1 Sb2 Zn1 116.76(2) 3_665 2_655 ?
Zn2 Sb2 Sb2 123.4(11) 3_665 16_544 ?
Zn2 Sb2 Sb2 123.4(11) . 16_544 ?
Zn2 Sb2 Sb2 123.5(11) 2_655 16_544 ?
Zn2 Sb2 Zn2 92.5(15) 3_665 2_655 ?
Zn2 Sb2 Zn2 92.5(15) . 2_655 ?
Zn2 Sb2 Zn2 92.5(15) . 3_665 ?
Zn2 Sb2 Zn3 73.3(10) . 3_665 ?
Zn2 Sb2 Zn3 44.7(11) 2_655 2_655 ?
Zn2 Sb2 Zn3 73.3(10) 3_665 2_655 ?
Zn2 Sb2 Zn3 44.7(11) 3_665 3_665 ?
Zn2 Sb2 Zn3 44.7(11) . . ?
Zn2 Sb2 Zn3 132.2(12) . 2_655 ?
Zn2 Sb2 Zn3 132.2(12) 3_665 . ?
Zn2 Sb2 Zn3 73.3(10) 2_655 . ?
Zn2 Sb2 Zn3 132.2(12) 2_655 3_665 ?
Zn2 Sb2 Zn4 62.3(12) . . ?
Zn2 Sb2 Zn4 62.3(12) 2_655 2_655 ?
Zn2 Sb2 Zn4 134.0(9) 3_665 2_655 ?
Zn2 Sb2 Zn4 124.2(10) 3_665 . ?
Zn2 Sb2 Zn4 134.0(9) 2_655 . ?
Zn2 Sb2 Zn4 124.2(10) . 2_655 ?
Zn3 Sb2 Sb2 101.4(7) . 16_544 ?
Zn3 Sb2 Sb2 101.4(7) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.4(7) 2_655 16_544 ?
Zn3 Sb2 Zn3 116.2(4) . 2_655 ?
Zn3 Sb2 Zn3 116.2(4) 3_665 2_655 ?
Zn3 Sb2 Zn3 116.2(4) . 3_665 ?
Zn3 Sb2 Zn4 159.8(8) 3_665 2_655 ?
Zn3 Sb2 Zn4 159.8(8) 2_655 . ?
Zn3 Sb2 Zn4 79.6(7) . 2_655 ?
Zn3 Sb2 Zn4 61.7(7) 2_655 2_655 ?
Zn3 Sb2 Zn4 79.6(7) 3_665 . ?
Zn3 Sb2 Zn4 61.7(7) . . ?
Zn4 Sb2 Zn4 99.0(6) . 2_655 ?
Sb1 Zn1 Sb1 120.53(4) 25_655 . ?
Sb1 Zn1 Sb1 98.37(3) 33_545 25_655 ?
Sb1 Zn1 Sb1 107.43(4) 33_545 . ?
Sb1 Zn1 Zn1 116.67(5) 33_545 25_655 ?
Sb2 Zn1 Sb1 93.63(3) . . ?
Sb2 Zn1 Sb1 113.76(5) . 25_655 ?
Sb2 Zn1 Sb1 124.89(5) . 33_545 ?
Sb2 Zn1 Zn1 118.00(7) . 25_655 ?
Zn1 Zn1 Sb1 60.13(4) 25_655 . ?
Zn1 Zn1 Sb1 60.40(4) 25_655 25_655 ?
Sb1 Zn2 Sb1 120.1(15) 33_545 . ?
Sb1 Zn2 Sb2 119.4(15) . 31_655 ?
Sb1 Zn2 Sb2 94.3(15) 33_545 31_655 ?
Sb1 Zn2 Sb2 138.6(16) 33_545 . ?
Sb1 Zn2 Zn3 61.6(10) . 35_645 ?
Sb1 Zn2 Zn3 164(2) 33_545 3_665 ?
Sb1 Zn2 Zn3 60.4(11) 33_545 35_645 ?
Sb1 Zn2 Zn3 54.0(9) . 3_665 ?
Sb1 Zn2 Zn4 120.3(16) 33_545 . ?
Sb1 Zn2 Zn4 65.2(11) . . ?
Sb2 Zn2 Sb1 99.3(15) . . ?
Sb2 Zn2 Sb2 75.2(10) . 31_655 ?
Sb2 Zn2 Zn3 160.8(19) . 35_645 ?
Sb2 Zn2 Zn3 53.8(9) . 3_665 ?
Sb2 Zn2 Zn3 79.1(11) 31_655 3_665 ?
Sb2 Zn2 Zn4 63.2(12) . . ?
Zn2 Zn2 Sb1 67(2) 33_545 33_545 ?
Zn2 Zn2 Sb1 135(4) 32 33_545 ?
Zn2 Zn2 Sb1 173(3) 33_545 . ?
Zn2 Zn2 Sb1 61.5(17) 32 . ?
Zn2 Zn2 Sb2 73.6(13) 33_545 . ?
Zn2 Zn2 Sb2 59.1(16) 32 31_655 ?
Zn2 Zn2 Sb2 59.1(16) 33_545 31_655 ?
Zn2 Zn2 Sb2 73.6(13) 32 . ?
Zn2 Zn2 Zn2 115.0(19) 33_545 32 ?
Zn2 Zn2 Zn3 119.7(11) 33_545 3_665 ?
Zn2 Zn2 Zn3 30.2(17) 32 3_665 ?
Zn2 Zn2 Zn3 94(2) 32 35_645 ?
Zn2 Zn2 Zn3 125(3) 33_545 35_645 ?
Zn2 Zn2 Zn4 102(3) 32 . ?
Zn2 Zn2 Zn4 123(2) 32 25_655 ?
Zn2 Zn2 Zn4 122(2) 33_545 25_655 ?
Zn2 Zn2 Zn4 111(3) 33_545 . ?
Zn3 Zn2 Sb1 133(3) . . ?
Zn3 Zn2 Sb1 76.2(19) 32 33_545 ?
Zn3 Zn2 Sb1 77.3(17) 32 . ?
Zn3 Zn2 Sb1 75.0(16) . 33_545 ?
Zn3 Zn2 Sb2 63.6(17) 32 31_655 ?
Zn3 Zn2 Sb2 111.0(19) 35_645 31_655 ?
Zn3 Zn2 Sb2 129(2) 32 . ?
Zn3 Zn2 Sb2 101.7(17) . 31_655 ?
Zn3 Zn2 Sb2 68.4(15) . . ?
Zn3 Zn2 Zn2 60(3) 32 32 ?
Zn3 Zn2 Zn2 45.3(18) . 33_545 ?
Zn3 Zn2 Zn2 141(2) . 32 ?
Zn3 Zn2 Zn2 107(4) 32 33_545 ?
Zn3 Zn2 Zn3 108.4(14) 35_645 3_665 ?
Zn3 Zn2 Zn3 125.3(18) . 35_645 ?
Zn3 Zn2 Zn3 48.9(18) 32 35_645 ?
Zn3 Zn2 Zn3 146(3) 32 . ?
Zn3 Zn2 Zn3 120(2) . 3_665 ?
Zn3 Zn2 Zn3 88.1(19) 32 3_665 ?
Zn3 Zn2 Zn4 88.3(18) . 25_655 ?
Zn3 Zn2 Zn4 142(2) 32 . ?
Zn3 Zn2 Zn4 106.8(16) 35_645 . ?
Zn3 Zn2 Zn4 97(2) 32 25_655 ?
Zn3 Zn2 Zn4 69.0(18) . . ?
Zn4 Zn2 Sb1 62.7(10) 25_655 . ?
Zn4 Zn2 Sb1 68.6(12) 25_655 33_545 ?
Zn4 Zn2 Sb2 138.0(16) . 31_655 ?
Zn4 Zn2 Sb2 127(2) 25_655 . ?
Zn4 Zn2 Sb2 157(2) 25_655 31_655 ?
Zn4 Zn2 Zn3 113.4(17) 25_655 3_665 ?
Zn4 Zn2 Zn3 72.2(13) . 3_665 ?
Zn4 Zn2 Zn3 48.2(10) 25_655 35_645 ?
Zn4 Zn2 Zn4 64.4(13) 25_655 . ?
Sb1 Zn3 Sb1 110.1(10) 2_655 33_545 ?
Sb1 Zn3 Sb1 97.9(7) 25_655 33_545 ?
Sb1 Zn3 Sb1 110.7(9) 2_655 25_655 ?
Sb1 Zn3 Zn2 55.3(10) 2_655 29_655 ?
Sb1 Zn3 Zn2 110.3(14) 33_545 2_655 ?
Sb1 Zn3 Zn2 150.8(15) 25_655 2_655 ?
Sb1 Zn3 Zn2 53.2(8) 2_655 2_655 ?
Sb1 Zn3 Zn4 57.2(7) 25_655 . ?
Sb1 Zn3 Zn4 157.9(10) 2_655 25_655 ?
Sb1 Zn3 Zn4 59.4(6) 25_655 25_655 ?
Sb1 Zn3 Zn4 111.9(9) 33_545 . ?
Sb1 Zn3 Zn4 137.5(12) 2_655 . ?
Sb1 Zn3 Zn4 56.4(6) 33_545 25_655 ?
Sb2 Zn3 Sb1 97.9(8) . 2_655 ?
Sb2 Zn3 Sb1 116.1(11) . 25_655 ?
Sb2 Zn3 Sb1 124.3(10) . 33_545 ?
Sb2 Zn3 Zn2 131.5(15) . 29_655 ?
Sb2 Zn3 Zn2 53.0(9) . 2_655 ?
Sb2 Zn3 Zn4 104.2(8) . 25_655 ?
Sb2 Zn3 Zn4 63.1(7) . . ?
Zn2 Zn3 Sb1 57.0(11) 29_655 25_655 ?
Zn2 Zn3 Sb1 103.7(13) 29_655 33_545 ?
Zn2 Zn3 Sb1 140.5(19) . 2_655 ?
Zn2 Zn3 Sb1 67.3(17) 33_545 33_545 ?
Zn2 Zn3 Sb1 108.6(16) . 25_655 ?
Zn2 Zn3 Sb1 60.9(16) . 33_545 ?
Zn2 Zn3 Sb1 66.7(17) 33_545 2_655 ?
Zn2 Zn3 Sb1 161(2) 33_545 25_655 ?
Zn2 Zn3 Sb2 66.9(14) . . ?
Zn2 Zn3 Sb2 82.4(17) 33_545 . ?
Zn2 Zn3 Zn2 75(2) 33_545 . ?
Zn2 Zn3 Zn2 92(2) . 2_655 ?
Zn2 Zn3 Zn2 43(2) 33_545 2_655 ?
Zn2 Zn3 Zn2 159.1(15) . 29_655 ?
Zn2 Zn3 Zn2 107.3(12) 29_655 2_655 ?
Zn2 Zn3 Zn2 114(2) 33_545 29_655 ?
Zn2 Zn3 Zn3 127(2) . 6_765 ?
Zn2 Zn3 Zn3 94(2) 33_545 6_765 ?
Zn2 Zn3 Zn4 52.5(14) . 25_655 ?
Zn2 Zn3 Zn4 107.5(16) 29_655 . ?
Zn2 Zn3 Zn4 144.4(12) 2_655 25_655 ?
Zn2 Zn3 Zn4 107.9(12) 29_655 25_655 ?
Zn2 Zn3 Zn4 137.8(19) 33_545 . ?
Zn2 Zn3 Zn4 116(2) 33_545 25_655 ?
Zn2 Zn3 Zn4 128(2) 33_545 17_554 ?
Zn2 Zn3 Zn4 69.7(17) . . ?
Zn2 Zn3 Zn4 131(2) . 17_554 ?
Zn3 Zn3 Sb1 68.5(12) 6_765 25_655 ?
Zn3 Zn3 Sb1 66.9(5) 6_765 2_655 ?
Zn3 Zn3 Sb1 67.4(13) 6_765 33_545 ?
Zn3 Zn3 Sb2 164.3(8) 6_765 . ?
Zn3 Zn3 Zn2 36.6(14) 6_765 29_655 ?
Zn3 Zn3 Zn2 115.3(12) 6_765 2_655 ?
Zn3 Zn3 Zn4 125.2(16) 6_765 . ?
Zn3 Zn3 Zn4 96.5(18) 6_765 17_554 ?
Zn3 Zn3 Zn4 91.0(6) 6_765 25_655 ?
Zn4 Zn3 Sb1 160.3(12) 17_554 33_545 ?
Zn4 Zn3 Sb1 71.1(9) 17_554 2_655 ?
Zn4 Zn3 Sb1 64.5(9) 17_554 25_655 ?
Zn4 Zn3 Sb2 73.8(9) 17_554 . ?
Zn4 Zn3 Zn2 86.4(13) 17_554 2_655 ?
Zn4 Zn3 Zn2 115.4(12) . 2_655 ?
Zn4 Zn3 Zn2 60.0(13) 17_554 29_655 ?
Zn4 Zn3 Zn4 115.3(13) 17_554 25_655 ?
Zn4 Zn3 Zn4 67.3(11) 17_554 . ?
Zn4 Zn3 Zn4 56.8(8) . 25_655 ?
Sb1 Zn4 Sb1 119.0(7) 25_655 . ?
Sb1 Zn4 Sb1 92.4(6) 15_654 . ?
Sb1 Zn4 Sb1 108.0(7) 25_655 15_654 ?
Sb1 Zn4 Sb2 111.5(7) 25_655 . ?
Sb1 Zn4 Sb2 88.2(6) 15_654 16_544 ?
Sb1 Zn4 Sb2 110.2(7) 25_655 16_544 ?
Sb1 Zn4 Sb2 135.1(7) 15_654 . ?
Sb1 Zn4 Zn2 89.6(10) 25_655 . ?
Sb1 Zn4 Zn2 146.3(12) 15_654 . ?
Sb1 Zn4 Zn3 168.0(9) 15_654 . ?
Sb1 Zn4 Zn3 60.0(6) 25_655 . ?
Sb1 Zn4 Zn4 64.3(6) 25_655 25_655 ?
Sb1 Zn4 Zn4 109.4(10) 15_654 25_655 ?
Sb1 Zn4 Zn4 58.2(4) 25_655 17_554 ?
Sb2 Zn4 Sb1 86.7(6) . . ?
Sb2 Zn4 Sb1 127.7(6) 16_544 . ?
Sb2 Zn4 Sb2 58.7(4) . 16_544 ?
Zn2 Zn4 Sb1 55.8(11) 25_655 15_654 ?
Zn2 Zn4 Sb1 60.8(10) 25_655 25_655 ?
Zn2 Zn4 Sb1 90.5(11) 25_655 . ?
Zn2 Zn4 Sb1 53.9(10) . . ?
Zn2 Zn4 Sb2 112.9(10) . 16_544 ?
Zn2 Zn4 Sb2 168.9(15) 25_655 . ?
Zn2 Zn4 Sb2 130.3(15) 25_655 16_544 ?
Zn2 Zn4 Sb2 54.5(9) . . ?
Zn2 Zn4 Zn2 115.6(13) 25_655 . ?
Zn2 Zn4 Zn3 114.4(13) 25_655 . ?
Zn2 Zn4 Zn4 63.5(13) 25_655 25_655 ?
Zn2 Zn4 Zn4 115.1(11) 25_655 17_554 ?
Zn2 Zn4 Zn4 52.1(11) . 25_655 ?
Zn3 Zn4 Sb1 68.6(9) 17_554 25_655 ?
Zn3 Zn4 Sb1 94.6(9) . . ?
Zn3 Zn4 Sb1 62.6(8) 17_554 15_654 ?
Zn3 Zn4 Sb1 154.6(11) 17_554 . ?
Zn3 Zn4 Sb2 95.1(8) . 16_544 ?
Zn3 Zn4 Sb2 114.1(10) 17_554 . ?
Zn3 Zn4 Sb2 55.3(6) . . ?
Zn3 Zn4 Sb2 60.7(8) 17_554 16_544 ?
Zn3 Zn4 Zn2 71.8(14) 17_554 25_655 ?
Zn3 Zn4 Zn2 41.3(10) . . ?
Zn3 Zn4 Zn2 150.5(14) 17_554 . ?
Zn3 Zn4 Zn3 109.2(11) 17_554 . ?
Zn3 Zn4 Zn4 107.9(16) 17_554 18_654 ?
Zn3 Zn4 Zn4 67.4(10) . 25_655 ?
Zn3 Zn4 Zn4 67.8(12) 17_554 17_554 ?
Zn3 Zn4 Zn4 126.1(13) 17_554 25_655 ?
Zn4 Zn4 Sb1 64.6(9) 18_654 . ?
Zn4 Zn4 Sb1 129.7(14) 17_554 15_654 ?
Zn4 Zn4 Sb1 54.7(7) 25_655 . ?
Zn4 Zn4 Sb1 70.6(9) 18_654 15_654 ?
Zn4 Zn4 Sb1 137.6(13) 17_554 . ?
Zn4 Zn4 Sb1 176.3(16) 18_654 25_655 ?
Zn4 Zn4 Sb2 68.6(7) 18_654 . ?
Zn4 Zn4 Sb2 60.0(6) 17_554 16_544 ?
Zn4 Zn4 Sb2 66.5(7) 18_654 16_544 ?
Zn4 Zn4 Sb2 162.3(12) 25_655 16_544 ?
Zn4 Zn4 Sb2 61.5(5) 17_554 . ?
Zn4 Zn4 Sb2 106.4(11) 25_655 . ?
Zn4 Zn4 Zn2 84.0(12) 17_554 . ?
Zn4 Zn4 Zn2 93.3(16) 18_654 . ?
Zn4 Zn4 Zn2 119.6(12) 18_654 25_655 ?
Zn4 Zn4 Zn3 121.3(13) 18_654 . ?
Zn4 Zn4 Zn3 45.0(8) 17_554 . ?
Zn4 Zn4 Zn4 119.88(14) 18_654 17_554 ?
Zn4 Zn4 Zn4 105.6(11) 17_554 25_655 ?
Zn4 Zn4 Zn4 119.3(16) 18_654 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P2
_database_code_depnum_ccdc_archive 'CCDC 1486275'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.43'
_chemical_formula_sum            'Sb30 Zn38.43'
_chemical_formula_weight         6164.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.0329(12)
_cell_length_b                   12.0329(12)
_cell_length_c                   12.268(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1538.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1810000(30000)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      4.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.495
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8149.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.841
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6264
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.567
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                409
_reflns_number_total             515
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.408
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         515
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.64286(5) 0.0000 0.2500 0.01934(19) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19740(7) 0.0188(2) Uani 1 3 d S T P . .
Zn1 Zn 0.83184(8) 0.25426(8) 0.23633(10) 0.0267(3) Uani 0.915(4) 1 d . . . A 1
Zn2 Zn 0.787(5) 0.257(5) 0.282(6) 0.036(2) Uiso 0.019(3) 1 d . . . A 2
Zn3 Zn 0.9021(13) 0.3930(13) 0.2425(15) 0.036(2) Uiso 0.063(2) 1 d . . . A 2
Zn4 Zn 0.7712(11) 0.1972(12) 0.0861(12) 0.036(2) Uiso 0.0705(19) 1 d . . . A 2


_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 Zn1 2.6830(11) 30_445 ?
Sb1 Zn1 2.6830(11) 32 ?
Sb1 Zn2 2.71(5) 5 ?
Sb1 Zn2 2.62(6) 30_445 ?
Sb1 Zn2 2.62(6) 32 ?
Sb1 Zn2 2.71(5) . ?
Sb1 Zn3 2.626(14) 4_545 ?
Sb1 Zn3 2.696(17) 32 ?
Sb1 Zn3 2.626(14) 3_665 ?
Sb1 Zn3 2.696(17) 30_445 ?
Sb1 Zn4 2.635(11) 35_645 ?
Sb1 Zn4 2.635(11) 25_655 ?
Sb2 Sb2 2.7987(17) 16_544 ?
Sb2 Zn1 2.6410(9) . ?
Sb2 Zn1 2.6410(9) 3_665 ?
Sb2 Zn1 2.6410(9) 2_655 ?
Sb2 Zn2 2.32(6) . ?
Sb2 Zn2 2.32(6) 2_655 ?
Sb2 Zn2 2.32(6) 3_665 ?
Sb2 Zn3 2.610(14) . ?
Sb2 Zn3 2.610(14) 2_655 ?
Sb2 Zn3 2.610(14) 3_665 ?
Sb2 Zn4 2.862(12) . ?
Sb2 Zn4 2.862(12) 2_655 ?
Zn1 Sb1 2.6830(11) 33_545 ?
Zn1 Sb1 2.7506(12) 25_655 ?
Zn1 Zn1 2.728(2) 25_655 ?
Zn2 Sb1 2.62(6) 33_545 ?
Zn2 Sb2 3.09(7) 31_655 ?
Zn2 Zn2 2.42(10) 33_545 ?
Zn2 Zn2 2.42(10) 32 ?
Zn2 Zn3 3.05(6) 35_645 ?
Zn2 Zn3 3.13(5) 3_665 ?
Zn2 Zn3 2.03(7) 32 ?
Zn2 Zn3 1.60(5) . ?
Zn2 Zn4 2.49(8) . ?
Zn2 Zn4 2.42(6) 25_655 ?
Zn3 Sb1 2.696(17) 33_545 ?
Zn3 Sb1 2.743(16) 25_655 ?
Zn3 Sb1 2.626(13) 2_655 ?
Zn3 Zn2 2.03(7) 33_545 ?
Zn3 Zn2 3.05(6) 29_655 ?
Zn3 Zn3 2.05(3) 6_765 ?
Zn3 Zn4 3.07(2) 9_665 ?
Zn3 Zn4 2.18(2) 17_554 ?
Zn3 Zn4 2.83(2) . ?
Zn3 Zn4 3.052(19) 25_655 ?
Zn4 Sb1 2.755(13) 15_654 ?
Zn4 Sb1 2.635(11) 25_655 ?
Zn4 Sb2 2.895(13) 16_544 ?
Zn4 Zn2 2.42(6) 25_655 ?
Zn4 Zn3 2.18(2) 17_554 ?
Zn4 Zn4 2.79(3) 25_655 ?
Zn4 Zn4 2.84(2) 17_554 ?
Zn4 Zn4 2.18(2) 18_654 ?

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
Zn1 Sb1 Zn1 126.81(5) 32 30_445 ?
Zn2 Sb1 Zn2 54(3) 32 . ?
Zn2 Sb1 Zn2 112(2) 32 30_445 ?
Zn2 Sb1 Zn2 131.7(19) 30_445 . ?
Zn2 Sb1 Zn2 172(2) . 5 ?
Zn2 Sb1 Zn2 54(3) 30_445 5 ?
Zn2 Sb1 Zn2 131.7(19) 32 5 ?
Zn2 Sb1 Zn3 71.1(11) 30_445 3_665 ?
Zn2 Sb1 Zn3 147.3(13) 30_445 32 ?
Zn2 Sb1 Zn3 71.1(12) 32 4_545 ?
Zn2 Sb1 Zn3 45.5(15) 30_445 4_545 ?
Zn2 Sb1 Zn3 35.1(13) 30_445 30_445 ?
Zn2 Sb1 Zn3 45.5(15) 32 3_665 ?
Zn2 Sb1 Zn3 147.3(13) 32 30_445 ?
Zn2 Sb1 Zn3 35.1(13) 32 32 ?
Zn2 Sb1 Zn4 100.7(11) 32 25_655 ?
Zn2 Sb1 Zn4 138.8(16) 32 35_645 ?
Zn2 Sb1 Zn4 138.8(16) 30_445 25_655 ?
Zn2 Sb1 Zn4 100.7(11) 30_445 35_645 ?
Zn3 Sb1 Zn2 116.3(13) 3_665 5 ?
Zn3 Sb1 Zn2 44.1(16) 32 . ?
Zn3 Sb1 Zn2 71.7(12) 4_545 5 ?
Zn3 Sb1 Zn2 135.6(16) 32 5 ?
Zn3 Sb1 Zn2 44.1(16) 30_445 5 ?
Zn3 Sb1 Zn2 116.3(13) 4_545 . ?
Zn3 Sb1 Zn2 135.6(16) 30_445 . ?
Zn3 Sb1 Zn2 71.7(12) 3_665 . ?
Zn3 Sb1 Zn3 45.9(6) 4_545 3_665 ?
Zn3 Sb1 Zn3 103.2(5) 3_665 30_445 ?
Zn3 Sb1 Zn3 79.1(6) 4_545 30_445 ?
Zn3 Sb1 Zn3 103.2(5) 4_545 32 ?
Zn3 Sb1 Zn3 177.6(6) 30_445 32 ?
Zn3 Sb1 Zn3 79.1(6) 3_665 32 ?
Zn3 Sb1 Zn4 170.2(4) 4_545 25_655 ?
Zn3 Sb1 Zn4 124.5(4) 4_545 35_645 ?
Zn3 Sb1 Zn4 124.5(4) 3_665 25_655 ?
Zn3 Sb1 Zn4 170.2(4) 3_665 35_645 ?
Zn4 Sb1 Zn2 118.0(12) 35_645 . ?
Zn4 Sb1 Zn2 118.0(12) 25_655 5 ?
Zn4 Sb1 Zn2 53.9(13) 35_645 5 ?
Zn4 Sb1 Zn2 53.9(13) 25_655 . ?
Zn4 Sb1 Zn3 70.4(4) 35_645 30_445 ?
Zn4 Sb1 Zn3 107.5(4) 35_645 32 ?
Zn4 Sb1 Zn3 70.4(4) 25_655 32 ?
Zn4 Sb1 Zn3 107.5(4) 25_655 30_445 ?
Zn4 Sb1 Zn4 65.2(5) 25_655 35_645 ?
Sb2 Sb2 Zn4 61.5(3) 16_544 . ?
Sb2 Sb2 Zn4 61.5(3) 16_544 2_655 ?
Zn1 Sb2 Sb2 100.42(3) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.42(3) . 16_544 ?
Zn1 Sb2 Sb2 100.42(3) 2_655 16_544 ?
Zn1 Sb2 Zn1 116.804(18) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.804(18) . 3_665 ?
Zn1 Sb2 Zn1 116.803(18) . 2_655 ?
Zn2 Sb2 Sb2 116.6(19) 3_665 16_544 ?
Zn2 Sb2 Sb2 116.6(19) 2_655 16_544 ?
Zn2 Sb2 Sb2 116.6(19) . 16_544 ?
Zn2 Sb2 Zn2 101(2) . 2_655 ?
Zn2 Sb2 Zn2 101(2) 3_665 2_655 ?
Zn2 Sb2 Zn2 101(2) . 3_665 ?
Zn2 Sb2 Zn3 135.1(17) . 2_655 ?
Zn2 Sb2 Zn3 78.5(12) 3_665 2_655 ?
Zn2 Sb2 Zn3 37.4(13) . . ?
Zn2 Sb2 Zn3 78.5(12) 2_655 . ?
Zn2 Sb2 Zn3 37.4(13) 3_665 3_665 ?
Zn2 Sb2 Zn3 78.5(12) . 3_665 ?
Zn2 Sb2 Zn3 135.1(17) 3_665 . ?
Zn2 Sb2 Zn3 135.1(17) 2_655 3_665 ?
Zn2 Sb2 Zn3 37.4(13) 2_655 2_655 ?
Zn2 Sb2 Zn4 56.2(19) . . ?
Zn2 Sb2 Zn4 56.2(19) 2_655 2_655 ?
Zn2 Sb2 Zn4 137.4(12) 3_665 2_655 ?
Zn2 Sb2 Zn4 117.5(14) 3_665 . ?
Zn2 Sb2 Zn4 117.5(14) . 2_655 ?
Zn2 Sb2 Zn4 137.4(12) 2_655 . ?
Zn3 Sb2 Sb2 102.2(4) 3_665 16_544 ?
Zn3 Sb2 Sb2 102.2(4) 2_655 16_544 ?
Zn3 Sb2 Sb2 102.2(4) . 16_544 ?
Zn3 Sb2 Zn3 115.6(3) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.6(3) . 3_665 ?
Zn3 Sb2 Zn3 115.6(3) . 2_655 ?
Zn3 Sb2 Zn4 80.2(4) 3_665 . ?
Zn3 Sb2 Zn4 62.1(4) . . ?
Zn3 Sb2 Zn4 160.5(4) 3_665 2_655 ?
Zn3 Sb2 Zn4 160.5(4) 2_655 . ?
Zn3 Sb2 Zn4 80.2(4) . 2_655 ?
Zn3 Sb2 Zn4 62.1(4) 2_655 2_655 ?
Zn4 Sb2 Zn4 99.1(4) . 2_655 ?
Sb1 Zn1 Sb1 98.58(3) 33_545 25_655 ?
Sb1 Zn1 Sb1 120.62(4) 25_655 . ?
Sb1 Zn1 Sb1 107.30(4) 33_545 . ?
Sb1 Zn1 Zn1 116.82(5) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.78(4) . 33_545 ?
Sb2 Zn1 Sb1 93.39(3) . . ?
Sb2 Zn1 Sb1 113.89(4) . 25_655 ?
Sb2 Zn1 Zn1 117.91(6) . 25_655 ?
Zn1 Zn1 Sb1 60.43(4) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.19(3) 25_655 . ?
Sb1 Zn2 Sb1 110.6(19) 33_545 . ?
Sb1 Zn2 Sb2 109(2) . 31_655 ?
Sb1 Zn2 Sb2 86(2) 33_545 31_655 ?
Sb1 Zn2 Zn3 52.9(9) . 3_665 ?
Sb1 Zn2 Zn3 54.5(12) 33_545 35_645 ?
Sb1 Zn2 Zn3 146(3) 33_545 3_665 ?
Sb1 Zn2 Zn3 56.5(10) . 35_645 ?
Sb2 Zn2 Sb1 102.6(19) . . ?
Sb2 Zn2 Sb1 146(2) . 33_545 ?
Sb2 Zn2 Sb2 74.6(17) . 31_655 ?
Sb2 Zn2 Zn2 81.4(10) . 33_545 ?
Sb2 Zn2 Zn2 81.4(11) . 32 ?
Sb2 Zn2 Zn3 74.7(14) 31_655 3_665 ?
Sb2 Zn2 Zn3 54.9(11) . 3_665 ?
Sb2 Zn2 Zn3 155(2) . 35_645 ?
Sb2 Zn2 Zn4 73(2) . . ?
Sb2 Zn2 Zn4 142(3) . 25_655 ?
Zn2 Zn2 Sb1 155(4) 33_545 . ?
Zn2 Zn2 Sb1 65(3) 33_545 33_545 ?
Zn2 Zn2 Sb1 107(4) 32 33_545 ?
Zn2 Zn2 Sb1 61.1(18) 32 . ?
Zn2 Zn2 Sb2 48(2) 32 31_655 ?
Zn2 Zn2 Sb2 48(2) 33_545 31_655 ?
Zn2 Zn2 Zn2 96(4) 33_545 32 ?
Zn2 Zn2 Zn3 111(4) 33_545 35_645 ?
Zn2 Zn2 Zn3 116.0(16) 33_545 3_665 ?
Zn2 Zn2 Zn3 76(3) 32 35_645 ?
Zn2 Zn2 Zn3 40.5(17) 32 3_665 ?
Zn2 Zn2 Zn4 115(3) 32 . ?
Zn2 Zn2 Zn4 136(4) 33_545 . ?
Zn3 Zn2 Sb1 75(2) . 33_545 ?
Zn3 Zn2 Sb1 149(4) . . ?
Zn3 Zn2 Sb1 67.4(19) 32 33_545 ?
Zn3 Zn2 Sb1 67.6(14) 32 . ?
Zn3 Zn2 Sb2 120(3) 32 . ?
Zn3 Zn2 Sb2 81(2) . . ?
Zn3 Zn2 Sb2 102(3) . 31_655 ?
Zn3 Zn2 Sb2 97(2) 35_645 31_655 ?
Zn3 Zn2 Sb2 56.8(18) 32 31_655 ?
Zn3 Zn2 Zn2 56.2(19) . 33_545 ?
Zn3 Zn2 Zn2 41(3) 32 32 ?
Zn3 Zn2 Zn2 89(4) 32 33_545 ?
Zn3 Zn2 Zn2 149(3) . 32 ?
Zn3 Zn2 Zn3 124(3) . 35_645 ?
Zn3 Zn2 Zn3 137(4) . 32 ?
Zn3 Zn2 Zn3 99.8(15) 35_645 3_665 ?
Zn3 Zn2 Zn3 41.9(12) 32 35_645 ?
Zn3 Zn2 Zn3 79.0(18) 32 3_665 ?
Zn3 Zn2 Zn3 136(3) . 3_665 ?
Zn3 Zn2 Zn4 135(2) 32 . ?
Zn3 Zn2 Zn4 85(3) . . ?
Zn3 Zn2 Zn4 87(2) 32 25_655 ?
Zn3 Zn2 Zn4 96(3) . 25_655 ?
Zn4 Zn2 Sb1 66.1(14) 25_655 33_545 ?
Zn4 Zn2 Sb1 61.5(12) 25_655 . ?
Zn4 Zn2 Sb1 128(3) . 33_545 ?
Zn4 Zn2 Sb1 67.6(15) . . ?
Zn4 Zn2 Sb2 141(3) 25_655 31_655 ?
Zn4 Zn2 Sb2 145(2) . 31_655 ?
Zn4 Zn2 Zn2 113(2) 25_655 32 ?
Zn4 Zn2 Zn2 128(3) 25_655 33_545 ?
Zn4 Zn2 Zn3 113.4(18) 25_655 3_665 ?
Zn4 Zn2 Zn3 107(2) . 35_645 ?
Zn4 Zn2 Zn3 45.1(10) 25_655 35_645 ?
Zn4 Zn2 Zn3 76.9(16) . 3_665 ?
Zn4 Zn2 Zn4 69(2) 25_655 . ?
Sb1 Zn3 Sb1 110.9(6) 2_655 33_545 ?
Sb1 Zn3 Sb1 109.4(5) 2_655 25_655 ?
Sb1 Zn3 Sb1 98.5(4) 33_545 25_655 ?
Sb1 Zn3 Zn2 110.2(15) 33_545 29_655 ?
Sb1 Zn3 Zn2 55.5(11) 25_655 29_655 ?
Sb1 Zn3 Zn2 54.3(10) 2_655 29_655 ?
Sb1 Zn3 Zn4 57.2(4) 2_655 9_665 ?
Sb1 Zn3 Zn4 158.2(6) 2_655 25_655 ?
Sb1 Zn3 Zn4 59.7(4) 25_655 25_655 ?
Sb1 Zn3 Zn4 136.2(8) 2_655 . ?
Sb1 Zn3 Zn4 56.9(4) 33_545 25_655 ?
Sb1 Zn3 Zn4 112.2(5) 33_545 . ?
Sb1 Zn3 Zn4 110.9(5) 25_655 9_665 ?
Sb1 Zn3 Zn4 53.9(4) 33_545 9_665 ?
Sb1 Zn3 Zn4 56.4(4) 25_655 . ?
Sb2 Zn3 Sb1 125.5(6) . 33_545 ?
Sb2 Zn3 Sb1 115.2(6) . 25_655 ?
Sb2 Zn3 Sb1 97.3(5) . 2_655 ?
Sb2 Zn3 Zn2 124.0(15) . 29_655 ?
Sb2 Zn3 Zn4 63.4(4) . . ?
Sb2 Zn3 Zn4 104.5(5) . 25_655 ?
Sb2 Zn3 Zn4 132.8(6) . 9_665 ?
Zn2 Zn3 Sb1 146(3) . 2_655 ?
Zn2 Zn3 Sb1 68.3(16) 33_545 33_545 ?
Zn2 Zn3 Sb1 162.2(18) 33_545 25_655 ?
Zn2 Zn3 Sb1 104(3) . 25_655 ?
Zn2 Zn3 Sb1 70(2) . 33_545 ?
Zn2 Zn3 Sb1 67.1(15) 33_545 2_655 ?
Zn2 Zn3 Sb2 61(2) . . ?
Zn2 Zn3 Sb2 82.6(18) 33_545 . ?
Zn2 Zn3 Zn2 160(3) . 29_655 ?
Zn2 Zn3 Zn2 83(3) . 33_545 ?
Zn2 Zn3 Zn2 117(2) 33_545 29_655 ?
Zn2 Zn3 Zn3 97(2) 33_545 6_765 ?
Zn2 Zn3 Zn3 136(2) . 6_765 ?
Zn2 Zn3 Zn4 110.0(11) 29_655 25_655 ?
Zn2 Zn3 Zn4 61(3) . . ?
Zn2 Zn3 Zn4 51.9(17) 33_545 9_665 ?
Zn2 Zn3 Zn4 126.6(17) 33_545 17_554 ?
Zn2 Zn3 Zn4 138.6(17) 33_545 . ?
Zn2 Zn3 Zn4 116(3) . 9_665 ?
Zn2 Zn3 Zn4 75.7(15) 29_655 9_665 ?
Zn2 Zn3 Zn4 122(3) . 17_554 ?
Zn2 Zn3 Zn4 52(2) . 25_655 ?
Zn2 Zn3 Zn4 116.9(16) 33_545 25_655 ?
Zn3 Zn3 Sb1 66.6(8) 6_765 25_655 ?
Zn3 Zn3 Sb1 69.1(8) 6_765 33_545 ?
Zn3 Zn3 Sb1 67.0(3) 6_765 2_655 ?
Zn3 Zn3 Sb2 162.8(7) 6_765 . ?
Zn3 Zn3 Zn2 41.4(15) 6_765 29_655 ?
Zn3 Zn3 Zn4 93.3(11) 6_765 17_554 ?
Zn3 Zn3 Zn4 91.2(3) 6_765 25_655 ?
Zn3 Zn3 Zn4 122.8(10) 6_765 . ?
Zn3 Zn3 Zn4 45.0(8) 6_765 9_665 ?
Zn4 Zn3 Sb1 63.6(5) 17_554 25_655 ?
Zn4 Zn3 Sb1 69.3(5) 17_554 2_655 ?
Zn4 Zn3 Sb1 159.3(7) 17_554 33_545 ?
Zn4 Zn3 Sb2 73.8(6) 17_554 . ?
Zn4 Zn3 Zn2 52.0(15) 17_554 29_655 ?
Zn4 Zn3 Zn2 102.3(15) . 29_655 ?
Zn4 Zn3 Zn4 115.2(7) 17_554 25_655 ?
Zn4 Zn3 Zn4 106.9(5) 25_655 9_665 ?
Zn4 Zn3 Zn4 67.7(7) 17_554 . ?
Zn4 Zn3 Zn4 56.5(5) . 25_655 ?
Zn4 Zn3 Zn4 162.0(6) . 9_665 ?
Zn4 Zn3 Zn4 120.7(7) 17_554 9_665 ?
Sb1 Zn4 Sb1 119.7(5) 25_655 . ?
Sb1 Zn4 Sb1 108.8(5) 25_655 15_654 ?
Sb1 Zn4 Sb1 93.5(4) 15_654 . ?
Sb1 Zn4 Sb2 110.5(4) 25_655 . ?
Sb1 Zn4 Sb2 88.1(4) 15_654 16_544 ?
Sb1 Zn4 Sb2 134.8(4) 15_654 . ?
Sb1 Zn4 Sb2 109.5(5) 25_655 16_544 ?
Sb1 Zn4 Zn3 168.9(6) 15_654 . ?
Sb1 Zn4 Zn3 60.1(4) 25_655 . ?
Sb1 Zn4 Zn4 64.5(4) 25_655 25_655 ?
Sb1 Zn4 Zn4 129.6(9) 15_654 17_554 ?
Sb1 Zn4 Zn4 111.6(6) 15_654 25_655 ?
Sb1 Zn4 Zn4 57.4(3) 25_655 17_554 ?
Sb2 Zn4 Sb1 127.1(4) 16_544 . ?
Sb2 Zn4 Sb1 86.0(4) . . ?
Sb2 Zn4 Sb2 58.2(2) . 16_544 ?
Zn2 Zn4 Sb1 60.4(15) 25_655 15_654 ?
Zn2 Zn4 Sb1 64.6(12) 25_655 25_655 ?
Zn2 Zn4 Sb1 86.3(13) . 25_655 ?
Zn2 Zn4 Sb1 153.4(13) . 15_654 ?
Zn2 Zn4 Sb1 59.8(12) . . ?
Zn2 Zn4 Sb1 81.9(16) 25_655 . ?
Zn2 Zn4 Sb2 108.0(13) . 16_544 ?
Zn2 Zn4 Sb2 50.7(13) . . ?
Zn2 Zn4 Sb2 140.1(19) 25_655 16_544 ?
Zn2 Zn4 Sb2 161.5(18) 25_655 . ?
Zn2 Zn4 Zn2 110.8(19) 25_655 . ?
Zn2 Zn4 Zn3 34.4(12) . . ?
Zn2 Zn4 Zn3 112.1(15) 25_655 . ?
Zn2 Zn4 Zn4 56.5(18) 25_655 25_655 ?
Zn2 Zn4 Zn4 120.9(12) 25_655 17_554 ?
Zn2 Zn4 Zn4 54.3(13) . 25_655 ?
Zn2 Zn4 Zn4 77.0(13) . 17_554 ?
Zn3 Zn4 Sb1 63.1(5) 17_554 15_654 ?
Zn3 Zn4 Sb1 156.3(7) 17_554 . ?
Zn3 Zn4 Sb1 93.3(6) . . ?
Zn3 Zn4 Sb1 68.8(5) 17_554 25_655 ?
Zn3 Zn4 Sb2 54.6(4) . . ?
Zn3 Zn4 Sb2 112.7(6) 17_554 . ?
Zn3 Zn4 Sb2 60.0(5) 17_554 16_544 ?
Zn3 Zn4 Sb2 94.7(5) . 16_544 ?
Zn3 Zn4 Zn2 82.9(18) 17_554 25_655 ?
Zn3 Zn4 Zn2 143.4(13) 17_554 . ?
Zn3 Zn4 Zn3 109.2(7) 17_554 . ?
Zn3 Zn4 Zn4 67.2(7) 17_554 17_554 ?
Zn3 Zn4 Zn4 127.5(8) 17_554 25_655 ?
Zn3 Zn4 Zn4 108.2(10) 17_554 18_654 ?
Zn3 Zn4 Zn4 45.2(5) . 17_554 ?
Zn4 Zn4 Sb1 136.5(8) 17_554 . ?
Zn4 Zn4 Sb1 63.9(6) 18_654 . ?
Zn4 Zn4 Sb1 176.4(8) 18_654 25_655 ?
Zn4 Zn4 Sb1 70.8(6) 18_654 15_654 ?
Zn4 Zn4 Sb1 55.2(5) 25_655 . ?
Zn4 Zn4 Sb2 105.0(7) 25_655 . ?
Zn4 Zn4 Sb2 59.9(4) 17_554 16_544 ?
Zn4 Zn4 Sb2 61.0(3) 17_554 . ?
Zn4 Zn4 Sb2 68.6(4) 18_654 . ?
Zn4 Zn4 Sb2 160.3(8) 25_655 16_544 ?
Zn4 Zn4 Sb2 67.0(4) 18_654 16_544 ?
Zn4 Zn4 Zn2 95.5(15) 18_654 . ?
Zn4 Zn4 Zn2 117.4(12) 18_654 25_655 ?
Zn4 Zn4 Zn3 65.8(6) 25_655 . ?
Zn4 Zn4 Zn3 120.2(8) 18_654 . ?
Zn4 Zn4 Zn4 119.1(10) 18_654 25_655 ?
Zn4 Zn4 Zn4 104.2(7) 25_655 17_554 ?
Zn4 Zn4 Zn4 119.93(7) 18_654 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -98(4) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 93.9(13) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -11(6) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 157(3) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -105(6) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb2 -155(2) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 100(6) . . . . ?
Sb1 Zn2 Zn3 Zn2 -69(3) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -11(14) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 94(9) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -175(6) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 -82(8) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 23(4) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 -42(5) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -28(2) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 161.4(11) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 56(6) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 63.1(16) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 131.4(18) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 26(5) . . . . ?
Sb1 Zn2 Zn3 Zn4 -134(5) . . . 9_665 ?
Sb2 Zn2 Zn3 Sb1 176.8(11) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 57(5) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -15(5) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 155(2) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 83(2) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 -111.1(14) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb2 -72.0(16) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 85.5(8) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -111(7) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 177(7) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 13.5(19) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 106(3) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 178(2) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -73.6(16) . . . . ?
Sb2 Zn2 Zn3 Zn4 126.5(12) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 146(3) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -142(3) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -116(2) 31_655 . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 54(2) 31_655 . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -146(2) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 -44(3) . . . 17_554 ?
Zn2 Zn2 Zn3 Sb1 0(13) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 163.4(17) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 69(3) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -28(5) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 -168(9) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 98(10) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb2 -85.5(8) 33_545 . . . ?
Zn2 Zn2 Zn3 Sb2 -57(8) 32 . . . ?
Zn2 Zn2 Zn3 Zn2 29(9) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 -168(2) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 163(8) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 121(7) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 92(3) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -129(3) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 161(11) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 41.0(13) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -159.1(17) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 -101(10) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 70(9) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 133(3) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -131(10) 32 . . . ?
Zn3 Zn2 Zn3 Sb1 123(5) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 164(6) 3_665 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -69(6) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 29(4) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -25(3) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 69(4) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 66(8) 3_665 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -103(5) 3_665 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -122(3) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb2 9(3) 3_665 . . . ?
Zn3 Zn2 Zn3 Sb2 -180(5) 35_645 . . . ?
Zn3 Zn2 Zn3 Sb2 -126(6) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 94(3) 3_665 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -40(6) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -103(6) 3_665 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 69(12) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -94(5) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 123(10) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 -2(7) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 -174(2) 3_665 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 52(7) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 92(5) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 161(6) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 -133(7) 3_665 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -53(5) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 135(4) 3_665 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 1(6) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -169(3) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -65(5) 3_665 . . . ?
Zn3 Zn2 Zn3 Zn4 137(3) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 38(2) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -35(6) 3_665 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 107(4) 35_645 . . . ?
Zn4 Zn2 Zn3 Sb1 -37.5(16) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 31(3) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -161(2) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -63.1(16) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 131(4) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -131.4(18) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb2 142(3) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 73.6(16) . . . . ?
Zn4 Zn2 Zn3 Zn2 -38(9) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 159.1(17) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 31(11) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 -133(3) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn3 -109(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -40(5) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -159.9(8) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 68(2) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 98(2) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -92(3) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 30(2) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -68(2) . . . 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P3
_database_code_depnum_ccdc_archive 'CCDC 1486276'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.43'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.9765(13)
_cell_length_b                   11.9765(13)
_cell_length_c                   12.218(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1517.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       2730000(50000)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      4.07
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.695
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0770 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8749. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4503
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.567
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                399
_reflns_number_total             524
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.685
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.709
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         524
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.64205(7) 0.0000 0.2500 0.0171(3) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19757(10) 0.0156(3) Uani 1 3 d S T P . .
Zn1 Zn 0.83210(15) 0.25442(13) 0.23603(18) 0.0239(6) Uani 0.912(7) 1 d . . . A
1
Zn2 Zn 0.794(8) 0.248(6) 0.282(9) 0.024(3) Uiso 0.019(6) 1 d . . . A 2
Zn3 Zn 0.9013(18) 0.3940(17) 0.2375(18) 0.024(3) Uiso 0.066(3) 1 d . . . A 2
Zn4 Zn 0.7730(15) 0.1991(16) 0.0868(16) 0.024(3) Uiso 0.071(3) 1 d . . . A 2


_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 Zn1 2.6689(18) 30_445 ?
Sb1 Zn1 2.6688(18) 32 ?
Sb1 Zn2 2.62(7) 5 ?
Sb1 Zn2 2.52(8) 32 ?
Sb1 Zn2 2.62(7) . ?
Sb1 Zn2 2.52(8) 30_445 ?
Sb1 Zn3 2.595(18) 4_545 ?
Sb1 Zn3 2.71(2) 25_655 ?
Sb1 Zn3 2.595(18) 3_665 ?
Sb1 Zn3 2.71(2) 35_645 ?
Sb1 Zn4 2.612(16) 35_645 ?
Sb1 Zn4 2.612(16) 25_655 ?
Sb2 Sb2 2.792(2) 16_544 ?
Sb2 Zn1 2.6291(14) . ?
Sb2 Zn1 2.6292(14) 2_655 ?
Sb2 Zn1 2.6292(14) 3_665 ?
Sb2 Zn2 2.45(8) 3_665 ?
Sb2 Zn2 2.45(8) 2_655 ?
Sb2 Zn2 2.45(8) . ?
Sb2 Zn3 2.573(18) 3_665 ?
Sb2 Zn3 2.573(18) . ?
Sb2 Zn3 2.573(18) 2_655 ?
Sb2 Zn4 2.843(17) . ?
Sb2 Zn4 2.843(17) 2_655 ?
Zn1 Sb1 2.6689(18) 33_545 ?
Zn1 Sb1 2.741(2) 25_655 ?
Zn1 Zn1 2.712(3) 25_655 ?
Zn2 Sb1 2.52(8) 33_545 ?
Zn2 Sb2 3.19(11) 31_655 ?
Zn2 Zn2 2.56(15) 33_545 ?
Zn2 Zn2 2.56(15) 32 ?
Zn2 Zn3 2.04(11) 32 ?
Zn2 Zn3 1.66(8) . ?
Zn2 Zn3 2.87(8) 35_645 ?
Zn2 Zn4 2.44(11) . ?
Zn2 Zn4 2.25(9) 25_655 ?
Zn3 Sb1 2.71(2) 25_655 ?
Zn3 Sb1 2.74(2) 33_545 ?
Zn3 Sb1 2.595(18) 2_655 ?
Zn3 Zn2 2.04(11) 33_545 ?
Zn3 Zn2 2.87(8) 29_655 ?
Zn3 Zn3 2.07(4) 6_765 ?
Zn3 Zn4 2.10(3) 17_554 ?
Zn3 Zn4 3.10(3) 9_665 ?
Zn3 Zn4 2.76(3) . ?
Zn3 Zn4 3.07(2) 25_655 ?
Zn4 Sb1 2.757(18) 15_654 ?
Zn4 Sb1 2.612(16) 25_655 ?
Zn4 Sb2 2.885(17) 16_544 ?
Zn4 Zn2 2.25(9) 25_655 ?
Zn4 Zn3 2.10(3) 17_554 ?
Zn4 Zn4 2.76(4) 25_655 ?
Zn4 Zn4 2.21(3) 18_654 ?
Zn4 Zn4 2.79(3) 17_554 ?

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
Zn1 Sb1 Zn1 127.37(8) 32 30_445 ?
Zn2 Sb1 Zn2 110(4) 30_445 32 ?
Zn2 Sb1 Zn2 131(3) 30_445 . ?
Zn2 Sb1 Zn2 165(4) 5 . ?
Zn2 Sb1 Zn2 60(4) 30_445 5 ?
Zn2 Sb1 Zn2 131(3) 32 5 ?
Zn2 Sb1 Zn2 60(4) 32 . ?
Zn2 Sb1 Zn3 47(2) 30_445 4_545 ?
Zn2 Sb1 Zn3 104(2) . 25_655 ?
Zn2 Sb1 Zn3 104(2) 5 35_645 ?
Zn2 Sb1 Zn3 68.2(16) 32 4_545 ?
Zn2 Sb1 Zn3 80(2) 32 35_645 ?
Zn2 Sb1 Zn3 68.2(16) 30_445 3_665 ?
Zn2 Sb1 Zn3 65.2(19) 5 25_655 ?
Zn2 Sb1 Zn3 65.2(19) . 35_645 ?
Zn2 Sb1 Zn3 163.6(18) 30_445 35_645 ?
Zn2 Sb1 Zn3 80(2) 30_445 25_655 ?
Zn2 Sb1 Zn3 163.6(18) 32 25_655 ?
Zn2 Sb1 Zn3 47(2) 32 3_665 ?
Zn2 Sb1 Zn4 138(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 103.5(16) 32 25_655 ?
Zn2 Sb1 Zn4 103.5(16) 30_445 35_645 ?
Zn2 Sb1 Zn4 138(3) 32 35_645 ?
Zn3 Sb1 Zn2 120(2) 3_665 5 ?
Zn3 Sb1 Zn2 75.0(18) 3_665 . ?
Zn3 Sb1 Zn2 75.0(18) 4_545 5 ?
Zn3 Sb1 Zn2 120(2) 4_545 . ?
Zn3 Sb1 Zn3 124.9(6) 3_665 35_645 ?
Zn3 Sb1 Zn3 124.9(6) 4_545 25_655 ?
Zn3 Sb1 Zn3 132.4(3) 4_545 35_645 ?
Zn3 Sb1 Zn3 94.4(9) 25_655 35_645 ?
Zn3 Sb1 Zn3 47.0(8) 4_545 3_665 ?
Zn3 Sb1 Zn3 132.4(3) 3_665 25_655 ?
Zn3 Sb1 Zn4 170.7(5) 4_545 25_655 ?
Zn3 Sb1 Zn4 170.7(5) 3_665 35_645 ?
Zn3 Sb1 Zn4 124.4(6) 4_545 35_645 ?
Zn3 Sb1 Zn4 124.4(6) 3_665 25_655 ?
Zn4 Sb1 Zn2 51(2) 25_655 . ?
Zn4 Sb1 Zn2 51(2) 35_645 5 ?
Zn4 Sb1 Zn2 114.3(18) 35_645 . ?
Zn4 Sb1 Zn2 114.3(18) 25_655 5 ?
Zn4 Sb1 Zn3 46.6(6) 35_645 25_655 ?
Zn4 Sb1 Zn3 46.5(6) 25_655 35_645 ?
Zn4 Sb1 Zn3 62.5(6) 35_645 35_645 ?
Zn4 Sb1 Zn3 62.5(6) 25_655 25_655 ?
Zn4 Sb1 Zn4 64.5(7) 25_655 35_645 ?
Sb2 Sb2 Zn4 61.6(4) 16_544 2_655 ?
Sb2 Sb2 Zn4 61.6(4) 16_544 . ?
Zn1 Sb2 Sb2 100.30(5) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.30(5) . 16_544 ?
Zn1 Sb2 Sb2 100.30(5) 2_655 16_544 ?
Zn1 Sb2 Zn1 116.88(3) . 2_655 ?
Zn1 Sb2 Zn1 116.88(3) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.88(3) . 3_665 ?
Zn2 Sb2 Sb2 115(3) 3_665 16_544 ?
Zn2 Sb2 Sb2 115(3) 2_655 16_544 ?
Zn2 Sb2 Sb2 115(3) . 16_544 ?
Zn2 Sb2 Zn2 104(3) . 3_665 ?
Zn2 Sb2 Zn2 104(3) 3_665 2_655 ?
Zn2 Sb2 Zn2 104(3) . 2_655 ?
Zn2 Sb2 Zn3 38.5(19) . . ?
Zn2 Sb2 Zn3 138(2) . 2_655 ?
Zn2 Sb2 Zn3 78.3(18) 2_655 . ?
Zn2 Sb2 Zn3 78.3(18) . 3_665 ?
Zn2 Sb2 Zn3 138(2) 3_665 . ?
Zn2 Sb2 Zn3 38.5(19) 3_665 3_665 ?
Zn2 Sb2 Zn3 78.3(18) 3_665 2_655 ?
Zn2 Sb2 Zn3 38.5(19) 2_655 2_655 ?
Zn2 Sb2 Zn3 138(2) 2_655 3_665 ?
Zn2 Sb2 Zn4 54(3) . . ?
Zn2 Sb2 Zn4 54(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 135.7(16) 3_665 2_655 ?
Zn2 Sb2 Zn4 118(2) 3_665 . ?
Zn2 Sb2 Zn4 118(2) . 2_655 ?
Zn2 Sb2 Zn4 135.7(17) 2_655 . ?
Zn3 Sb2 Sb2 100.9(5) 2_655 16_544 ?
Zn3 Sb2 Sb2 100.9(5) . 16_544 ?
Zn3 Sb2 Sb2 100.9(5) 3_665 16_544 ?
Zn3 Sb2 Zn3 116.5(3) 3_665 2_655 ?
Zn3 Sb2 Zn3 116.5(3) . 2_655 ?
Zn3 Sb2 Zn3 116.5(3) 3_665 . ?
Zn3 Sb2 Zn4 61.0(6) . . ?
Zn3 Sb2 Zn4 159.3(6) 2_655 . ?
Zn3 Sb2 Zn4 79.6(5) 3_665 . ?
Zn3 Sb2 Zn4 159.3(6) 3_665 2_655 ?
Zn3 Sb2 Zn4 79.6(5) . 2_655 ?
Zn3 Sb2 Zn4 61.0(6) 2_655 2_655 ?
Zn4 Sb2 Zn4 99.2(5) . 2_655 ?
Sb1 Zn1 Sb1 107.09(6) 33_545 . ?
Sb1 Zn1 Sb1 120.80(6) 25_655 . ?
Sb1 Zn1 Sb1 98.71(5) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.80(7) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.65(7) . 33_545 ?
Sb2 Zn1 Sb1 114.18(7) . 25_655 ?
Sb2 Zn1 Sb1 93.12(5) . . ?
Sb2 Zn1 Zn1 117.98(9) . 25_655 ?
Zn1 Zn1 Sb1 60.24(5) 25_655 . ?
Zn1 Zn1 Sb1 60.56(8) 25_655 25_655 ?
Sb1 Zn2 Sb1 116(3) 33_545 . ?
Sb1 Zn2 Sb2 85(3) 33_545 31_655 ?
Sb1 Zn2 Sb2 107(3) . 31_655 ?
Sb1 Zn2 Zn2 108(6) 33_545 32 ?
Sb1 Zn2 Zn2 62(4) 33_545 33_545 ?
Sb1 Zn2 Zn3 57.0(18) 33_545 35_645 ?
Sb1 Zn2 Zn3 58.8(14) . 35_645 ?
Sb2 Zn2 Sb1 141(3) . 33_545 ?
Sb2 Zn2 Sb1 101(3) . . ?
Sb2 Zn2 Sb2 71(2) . 31_655 ?
Sb2 Zn2 Zn2 79.2(13) . 32 ?
Sb2 Zn2 Zn2 79.2(13) . 33_545 ?
Sb2 Zn2 Zn3 154(4) . 35_645 ?
Zn2 Zn2 Sb1 155(6) 33_545 . ?
Zn2 Zn2 Sb1 58(3) 32 . ?
Zn2 Zn2 Sb2 49(3) 33_545 31_655 ?
Zn2 Zn2 Sb2 49(3) 32 31_655 ?
Zn2 Zn2 Zn2 98(6) 32 33_545 ?
Zn2 Zn2 Zn3 76(4) 32 35_645 ?
Zn2 Zn2 Zn3 112(6) 33_545 35_645 ?
Zn3 Zn2 Sb1 71(2) 32 . ?
Zn3 Zn2 Sb1 68(3) 32 33_545 ?
Zn3 Zn2 Sb1 79(3) . 33_545 ?
Zn3 Zn2 Sb1 151(6) . . ?
Zn3 Zn2 Sb2 99(3) 35_645 31_655 ?
Zn3 Zn2 Sb2 54(3) 32 31_655 ?
Zn3 Zn2 Sb2 75(3) . . ?
Zn3 Zn2 Sb2 98(4) . 31_655 ?
Zn3 Zn2 Sb2 115(4) 32 . ?
Zn3 Zn2 Zn2 87(6) 32 33_545 ?
Zn3 Zn2 Zn2 53(2) . 33_545 ?
Zn3 Zn2 Zn2 144(4) . 32 ?
Zn3 Zn2 Zn2 40(4) 32 32 ?
Zn3 Zn2 Zn3 137(6) . 32 ?
Zn3 Zn2 Zn3 131(4) . 35_645 ?
Zn3 Zn2 Zn3 46.1(18) 32 35_645 ?
Zn3 Zn2 Zn4 102(5) . 25_655 ?
Zn3 Zn2 Zn4 82(5) . . ?
Zn3 Zn2 Zn4 141(3) 32 . ?
Zn3 Zn2 Zn4 93(3) 32 25_655 ?
Zn4 Zn2 Sb1 133(4) . 33_545 ?
Zn4 Zn2 Sb1 70(2) . . ?
Zn4 Zn2 Sb1 64.3(18) 25_655 . ?
Zn4 Zn2 Sb1 70(2) 25_655 33_545 ?
Zn4 Zn2 Sb2 71(3) . . ?
Zn4 Zn2 Sb2 143(5) 25_655 . ?
Zn4 Zn2 Sb2 144(4) 25_655 31_655 ?
Zn4 Zn2 Sb2 140(3) . 31_655 ?
Zn4 Zn2 Zn2 131(5) . 33_545 ?
Zn4 Zn2 Zn2 113(4) . 32 ?
Zn4 Zn2 Zn2 114(4) 25_655 32 ?
Zn4 Zn2 Zn2 129(4) 25_655 33_545 ?
Zn4 Zn2 Zn3 46.6(15) 25_655 35_645 ?
Zn4 Zn2 Zn3 111(3) . 35_645 ?
Zn4 Zn2 Zn4 72(3) 25_655 . ?
Sb1 Zn3 Sb1 110.6(7) 2_655 25_655 ?
Sb1 Zn3 Sb1 97.7(6) 25_655 33_545 ?
Sb1 Zn3 Sb1 109.4(7) 2_655 33_545 ?
Sb1 Zn3 Zn2 55.9(16) 25_655 29_655 ?
Sb1 Zn3 Zn2 112(2) 33_545 29_655 ?
Sb1 Zn3 Zn2 54.7(15) 2_655 29_655 ?
Sb1 Zn3 Zn4 52.6(5) 33_545 9_665 ?
Sb1 Zn3 Zn4 110.2(7) 25_655 9_665 ?
Sb1 Zn3 Zn4 59.8(5) 25_655 25_655 ?
Sb1 Zn3 Zn4 138.6(9) 2_655 . ?
Sb1 Zn3 Zn4 157.5(8) 2_655 25_655 ?
Sb1 Zn3 Zn4 57.0(5) 2_655 9_665 ?
Sb1 Zn3 Zn4 56.3(5) 33_545 25_655 ?
Sb1 Zn3 Zn4 111.4(7) 33_545 . ?
Sb1 Zn3 Zn4 57.1(6) 25_655 . ?
Sb2 Zn3 Sb1 98.2(6) . 2_655 ?
Sb2 Zn3 Sb1 123.8(8) . 33_545 ?
Sb2 Zn3 Sb1 117.2(8) . 25_655 ?
Sb2 Zn3 Zn2 124(2) . 29_655 ?
Sb2 Zn3 Zn4 104.2(7) . 25_655 ?
Sb2 Zn3 Zn4 132.0(8) . 9_665 ?
Sb2 Zn3 Zn4 64.3(5) . . ?
Zn2 Zn3 Sb1 65(3) . 33_545 ?
Zn2 Zn3 Sb1 100(4) . 25_655 ?
Zn2 Zn3 Sb1 65(2) 33_545 2_655 ?
Zn2 Zn3 Sb1 64(2) 33_545 33_545 ?
Zn2 Zn3 Sb1 156(2) 33_545 25_655 ?
Zn2 Zn3 Sb1 149(4) . 2_655 ?
Zn2 Zn3 Sb2 87(2) 33_545 . ?
Zn2 Zn3 Sb2 67(3) . . ?
Zn2 Zn3 Zn2 156(4) . 29_655 ?
Zn2 Zn3 Zn2 87(5) . 33_545 ?
Zn2 Zn3 Zn2 113(3) 33_545 29_655 ?
Zn2 Zn3 Zn3 89(3) 33_545 6_765 ?
Zn2 Zn3 Zn3 128(3) . 6_765 ?
Zn2 Zn3 Zn4 112(4) . 9_665 ?
Zn2 Zn3 Zn4 126(4) . 17_554 ?
Zn2 Zn3 Zn4 61(4) . . ?
Zn2 Zn3 Zn4 129(2) 33_545 17_554 ?
Zn2 Zn3 Zn4 111.2(17) 29_655 25_655 ?
Zn2 Zn3 Zn4 46(3) . 25_655 ?
Zn2 Zn3 Zn4 46(2) 33_545 9_665 ?
Zn2 Zn3 Zn4 115(2) 33_545 25_655 ?
Zn2 Zn3 Zn4 143(2) 33_545 . ?
Zn2 Zn3 Zn4 77(2) 29_655 9_665 ?
Zn3 Zn3 Sb1 66.7(9) 6_765 33_545 ?
Zn3 Zn3 Sb1 68.6(9) 6_765 25_655 ?
Zn3 Zn3 Sb1 66.5(4) 6_765 2_655 ?
Zn3 Zn3 Sb2 164.5(5) 6_765 . ?
Zn3 Zn3 Zn2 45(2) 6_765 29_655 ?
Zn3 Zn3 Zn4 91.2(5) 6_765 25_655 ?
Zn3 Zn3 Zn4 96.1(13) 6_765 17_554 ?
Zn3 Zn3 Zn4 125.2(12) 6_765 . ?
Zn3 Zn3 Zn4 42.4(10) 6_765 9_665 ?
Zn4 Zn3 Sb1 71.0(7) 17_554 2_655 ?
Zn4 Zn3 Sb1 64.3(7) 17_554 25_655 ?
Zn4 Zn3 Sb1 159.5(10) 17_554 33_545 ?
Zn4 Zn3 Sb2 75.4(8) 17_554 . ?
Zn4 Zn3 Zn2 103(2) . 29_655 ?
Zn4 Zn3 Zn2 51(2) 17_554 29_655 ?
Zn4 Zn3 Zn4 68.4(9) 17_554 . ?
Zn4 Zn3 Zn4 160.5(8) . 9_665 ?
Zn4 Zn3 Zn4 56.3(7) . 25_655 ?
Zn4 Zn3 Zn4 115.8(10) 17_554 25_655 ?
Zn4 Zn3 Zn4 105.2(7) 25_655 9_665 ?
Zn4 Zn3 Zn4 122.0(10) 17_554 9_665 ?
Sb1 Zn4 Sb1 108.5(6) 25_655 15_654 ?
Sb1 Zn4 Sb1 120.1(6) 25_655 . ?
Sb1 Zn4 Sb1 93.1(5) 15_654 . ?
Sb1 Zn4 Sb2 134.3(6) 15_654 . ?
Sb1 Zn4 Sb2 87.6(5) 15_654 16_544 ?
Sb1 Zn4 Sb2 110.1(6) 25_655 16_544 ?
Sb1 Zn4 Sb2 111.4(6) 25_655 . ?
Sb1 Zn4 Zn3 168.8(8) 15_654 . ?
Sb1 Zn4 Zn3 60.5(5) 25_655 . ?
Sb1 Zn4 Zn4 129.3(11) 15_654 17_554 ?
Sb1 Zn4 Zn4 65.1(6) 25_655 25_655 ?
Sb1 Zn4 Zn4 110.9(9) 15_654 25_655 ?
Sb1 Zn4 Zn4 57.8(4) 25_655 17_554 ?
Sb2 Zn4 Sb1 85.8(5) . . ?
Sb2 Zn4 Sb1 126.4(6) 16_544 . ?
Sb2 Zn4 Sb2 58.3(3) . 16_544 ?
Zn2 Zn4 Sb1 64.7(19) 25_655 25_655 ?
Zn2 Zn4 Sb1 58.1(17) . . ?
Zn2 Zn4 Sb1 85(2) . 25_655 ?
Zn2 Zn4 Sb1 82(3) 25_655 . ?
Zn2 Zn4 Sb1 60(2) 25_655 15_654 ?
Zn2 Zn4 Sb1 150.9(18) . 15_654 ?
Zn2 Zn4 Sb2 163(3) 25_655 . ?
Zn2 Zn4 Sb2 112.1(18) . 16_544 ?
Zn2 Zn4 Sb2 139(3) 25_655 16_544 ?
Zn2 Zn4 Sb2 54.7(19) . . ?
Zn2 Zn4 Zn2 108(3) 25_655 . ?
Zn2 Zn4 Zn3 114(2) 25_655 . ?
Zn2 Zn4 Zn3 36.6(18) . . ?
Zn2 Zn4 Zn4 50.9(19) . 25_655 ?
Zn2 Zn4 Zn4 57(3) 25_655 25_655 ?
Zn2 Zn4 Zn4 121(2) 25_655 17_554 ?
Zn2 Zn4 Zn4 79.8(18) . 17_554 ?
Zn3 Zn4 Sb1 69.1(7) 17_554 25_655 ?
Zn3 Zn4 Sb1 155.8(9) 17_554 . ?
Zn3 Zn4 Sb1 94.6(7) . . ?
Zn3 Zn4 Sb1 62.9(7) 17_554 15_654 ?
Zn3 Zn4 Sb2 54.7(5) . . ?
Zn3 Zn4 Sb2 94.3(6) . 16_544 ?
Zn3 Zn4 Sb2 112.7(9) 17_554 . ?
Zn3 Zn4 Sb2 59.7(7) 17_554 16_544 ?
Zn3 Zn4 Zn2 145(2) 17_554 . ?
Zn3 Zn4 Zn2 82(3) 17_554 25_655 ?
Zn3 Zn4 Zn3 108.8(9) 17_554 . ?
Zn3 Zn4 Zn4 44.6(7) . 17_554 ?
Zn3 Zn4 Zn4 107.3(13) 17_554 18_654 ?
Zn3 Zn4 Zn4 128.2(11) 17_554 25_655 ?
Zn3 Zn4 Zn4 67.5(8) . 25_655 ?
Zn3 Zn4 Zn4 67.0(10) 17_554 17_554 ?
Zn4 Zn4 Sb1 176.2(12) 18_654 25_655 ?
Zn4 Zn4 Sb1 70.4(8) 18_654 15_654 ?
Zn4 Zn4 Sb1 54.9(6) 25_655 . ?
Zn4 Zn4 Sb1 137.2(11) 17_554 . ?
Zn4 Zn4 Sb1 63.7(7) 18_654 . ?
Zn4 Zn4 Sb2 105.5(10) 25_655 . ?
Zn4 Zn4 Sb2 60.2(5) 17_554 16_544 ?
Zn4 Zn4 Sb2 66.4(5) 18_654 16_544 ?
Zn4 Zn4 Sb2 61.6(5) 17_554 . ?
Zn4 Zn4 Sb2 161.5(10) 25_655 16_544 ?
Zn4 Zn4 Sb2 68.3(6) 18_654 . ?
Zn4 Zn4 Zn2 97(2) 18_654 . ?
Zn4 Zn4 Zn2 116.8(19) 18_654 25_655 ?
Zn4 Zn4 Zn3 120.5(11) 18_654 . ?
Zn4 Zn4 Zn4 119.89(11) 18_654 17_554 ?
Zn4 Zn4 Zn4 105.4(10) 25_655 17_554 ?
Zn4 Zn4 Zn4 118.7(13) 18_654 25_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -85(5) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 94(2) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -125(10) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 150(6) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -31(9) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb2 -151(3) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 84(9) . . . . ?
Sb1 Zn2 Zn3 Zn2 -39(16) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 86(13) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -63(4) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 172(8) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 23(5) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -102(9) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 -148(8) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 12(7) . . . . ?
Sb1 Zn2 Zn3 Zn4 -23(3) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 67(3) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 35(11) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 159.4(15) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 136(3) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 -58(8) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 66(6) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -115.3(15) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 -2(7) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 177.3(14) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 84(3) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 151(3) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb2 -67.4(18) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 21(3) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -123(10) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 87.9(13) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 170(10) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn3 174(3) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 106(3) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -142(5) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 127.7(13) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 60(3) 31_655 . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -50(4) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -72.5(17) . . . . ?
Sb2 Zn2 Zn3 Zn4 -140(3) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 150(5) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -117(3) 31_655 . . 17_554 ?
Zn2 Zn2 Zn3 Sb1 -161(11) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 -22(6) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 20(16) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 157(2) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 105(13) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 63(4) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb2 -87.9(13) 33_545 . . . ?
Zn2 Zn2 Zn3 Sb2 -46(10) 32 . . . ?
Zn2 Zn2 Zn3 Zn2 42(11) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 -169(2) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 149(10) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 128(9) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 86(3) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -137(5) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 39.9(16) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 130(5) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -118(12) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 82(11) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -95(13) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 172(15) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -160(2) 33_545 . . . ?
Zn3 Zn2 Zn3 Sb1 -110(6) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -45(10) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 41(5) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 134(6) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -25(5) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 69(7) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb2 -176(8) 35_645 . . . ?
Zn3 Zn2 Zn3 Sb2 -110(8) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 -88(8) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 127(14) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -23(8) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 61(18) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 -2(10) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 63(9) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 17(8) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -48(8) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 107(7) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 177(8) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 134(5) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -160(5) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 42(4) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 112(7) 35_645 . . . ?
Zn4 Zn2 Zn3 Sb1 -67(3) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -136(3) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 27(4) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -152(3) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 138(5) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -43(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb2 142(5) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 72.5(17) . . . . ?
Zn4 Zn2 Zn3 Zn2 -130(5) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 19(15) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 160(2) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -51(11) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -114(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -44(7) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 23(4) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 70(4) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 -159.8(10) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 -90(4) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 93(4) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -70(4) . . . 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P4
_database_code_depnum_ccdc_archive 'CCDC 1486277'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.46'
_chemical_formula_sum            'Sb30 Zn38.48'
_chemical_formula_weight         6168.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.9413(12)
_cell_length_b                   11.9413(12)
_cell_length_c                   12.196(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1506.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       3310000(50000)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      4.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.816
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8130.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2685
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5480
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.659
_diffrn_reflns_theta_min         2.692
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                318
_reflns_number_total             438
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.427
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.530
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.64168(7) 0.0000 0.2500 0.0180(3) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19761(10) 0.0164(3) Uani 1 3 d S T P . .
Zn1 Zn 0.8325(3) 0.25466(14) 0.2355(4) 0.0232(8) Uani 0.895(19) 1 d . . . A 1
Zn2 Zn 0.813(10) 0.260(8) 0.272(14) 0.026(3) Uiso 0.024(18) 1 d . . . A 2
Zn3 Zn 0.9027(15) 0.3944(15) 0.2390(17) 0.026(3) Uiso 0.075(3) 1 d . . . A 2
Zn4 Zn 0.7729(14) 0.1967(15) 0.0858(15) 0.026(3) Uiso 0.075(3) 1 d . . . A 2


_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 Zn1 2.664(4) 30_445 ?
Sb1 Zn1 2.664(4) 32 ?
Sb1 Zn2 2.47(10) 30_445 ?
Sb1 Zn2 2.47(10) 32 ?
Sb1 Zn3 2.72(2) 32 ?
Sb1 Zn3 2.580(15) 3_665 ?
Sb1 Zn3 2.708(18) 35_645 ?
Sb1 Zn3 2.580(15) 4_545 ?
Sb1 Zn3 2.708(18) 25_655 ?
Sb1 Zn3 2.72(2) 30_445 ?
Sb1 Zn4 2.610(15) 35_645 ?
Sb1 Zn4 2.610(15) 25_655 ?
Sb2 Sb2 2.787(3) 16_544 ?
Sb2 Zn1 2.622(2) 2_655 ?
Sb2 Zn1 2.622(2) . ?
Sb2 Zn1 2.622(2) 3_665 ?
Sb2 Zn2 2.48(10) . ?
Sb2 Zn2 2.48(10) 3_665 ?
Sb2 Zn2 2.48(10) 2_655 ?
Sb2 Zn3 2.584(16) 2_655 ?
Sb2 Zn3 2.584(16) . ?
Sb2 Zn3 2.584(16) 3_665 ?
Sb2 Zn4 2.864(15) . ?
Sb2 Zn4 2.864(15) 2_655 ?
Zn1 Sb1 2.730(5) 25_655 ?
Zn1 Sb1 2.664(4) 33_545 ?
Zn1 Zn1 2.699(9) 25_655 ?
Zn2 Sb1 2.47(10) 33_545 ?
Zn2 Sb1 3.20(18) 25_655 ?
Zn2 Zn2 2.8(3) 33_545 ?
Zn2 Zn2 2.8(3) 32 ?
Zn2 Zn3 2.95(9) 35_645 ?
Zn2 Zn3 3.13(9) 6_765 ?
Zn2 Zn3 2.21(15) 32 ?
Zn2 Zn3 1.47(8) . ?
Zn2 Zn4 2.36(17) . ?
Zn2 Zn4 2.15(14) 25_655 ?
Zn3 Sb1 2.708(18) 25_655 ?
Zn3 Sb1 2.717(19) 33_545 ?
Zn3 Sb1 2.580(15) 2_655 ?
Zn3 Zn2 2.21(15) 33_545 ?
Zn3 Zn2 2.95(9) 29_655 ?
Zn3 Zn3 2.03(3) 6_765 ?
Zn3 Zn4 2.11(3) 17_554 ?
Zn3 Zn4 2.79(2) . ?
Zn3 Zn4 3.06(3) 9_665 ?
Zn3 Zn4 3.03(2) 25_655 ?
Zn4 Sb1 2.722(17) 15_654 ?
Zn4 Sb1 2.610(15) 25_655 ?
Zn4 Sb2 2.893(16) 16_544 ?
Zn4 Zn2 2.15(14) 25_655 ?
Zn4 Zn3 2.11(3) 17_554 ?
Zn4 Zn4 2.83(3) 17_554 ?
Zn4 Zn4 2.20(3) 18_654 ?
Zn4 Zn4 2.74(3) 25_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
Zn1 Sb1 Zn1 127.82(13) 32 30_445 ?
Zn2 Sb1 Zn2 119(4) 32 30_445 ?
Zn2 Sb1 Zn3 151(2) 30_445 32 ?
Zn2 Sb1 Zn3 163(2) 30_445 35_645 ?
Zn2 Sb1 Zn3 71.5(18) 32 4_545 ?
Zn2 Sb1 Zn3 52(3) 30_445 4_545 ?
Zn2 Sb1 Zn3 74(3) 30_445 25_655 ?
Zn2 Sb1 Zn3 32(2) 30_445 30_445 ?
Zn2 Sb1 Zn3 151(2) 32 30_445 ?
Zn2 Sb1 Zn3 71.5(18) 30_445 3_665 ?
Zn2 Sb1 Zn3 32(2) 32 32 ?
Zn2 Sb1 Zn3 52(3) 32 3_665 ?
Zn2 Sb1 Zn3 163(2) 32 25_655 ?
Zn2 Sb1 Zn3 74(3) 32 35_645 ?
Zn2 Sb1 Zn4 133(4) 32 35_645 ?
Zn2 Sb1 Zn4 100.2(19) 32 25_655 ?
Zn2 Sb1 Zn4 133(4) 30_445 25_655 ?
Zn2 Sb1 Zn4 100.2(19) 30_445 35_645 ?
Zn3 Sb1 Zn3 124.4(6) 3_665 35_645 ?
Zn3 Sb1 Zn3 43.9(6) 35_645 32 ?
Zn3 Sb1 Zn3 43.9(6) 25_655 30_445 ?
Zn3 Sb1 Zn3 95.3(8) 25_655 35_645 ?
Zn3 Sb1 Zn3 176.5(6) 30_445 32 ?
Zn3 Sb1 Zn3 132.4(2) 3_665 25_655 ?
Zn3 Sb1 Zn3 132.8(2) 35_645 30_445 ?
Zn3 Sb1 Zn3 102.8(6) 4_545 32 ?
Zn3 Sb1 Zn3 132.8(2) 25_655 32 ?
Zn3 Sb1 Zn3 132.4(2) 4_545 35_645 ?
Zn3 Sb1 Zn3 80.4(7) 3_665 32 ?
Zn3 Sb1 Zn3 46.3(7) 4_545 3_665 ?
Zn3 Sb1 Zn3 124.4(6) 4_545 25_655 ?
Zn3 Sb1 Zn3 80.4(7) 4_545 30_445 ?
Zn3 Sb1 Zn3 102.8(6) 3_665 30_445 ?
Zn3 Sb1 Zn4 169.9(5) 4_545 25_655 ?
Zn3 Sb1 Zn4 169.9(5) 3_665 35_645 ?
Zn3 Sb1 Zn4 124.1(5) 4_545 35_645 ?
Zn3 Sb1 Zn4 124.1(5) 3_665 25_655 ?
Zn4 Sb1 Zn3 46.8(6) 35_645 25_655 ?
Zn4 Sb1 Zn3 46.8(6) 25_655 35_645 ?
Zn4 Sb1 Zn3 63.4(5) 25_655 25_655 ?
Zn4 Sb1 Zn3 70.0(5) 35_645 30_445 ?
Zn4 Sb1 Zn3 63.4(5) 35_645 35_645 ?
Zn4 Sb1 Zn3 70.0(5) 25_655 32 ?
Zn4 Sb1 Zn3 107.0(5) 35_645 32 ?
Zn4 Sb1 Zn3 107.0(5) 25_655 30_445 ?
Zn4 Sb1 Zn4 65.6(7) 25_655 35_645 ?
Sb2 Sb2 Zn4 61.6(4) 16_544 2_655 ?
Sb2 Sb2 Zn4 61.6(4) 16_544 . ?
Zn1 Sb2 Sb2 100.16(13) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.16(13) . 16_544 ?
Zn1 Sb2 Sb2 100.16(13) 2_655 16_544 ?
Zn1 Sb2 Zn1 116.96(8) . 2_655 ?
Zn1 Sb2 Zn1 116.96(8) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.96(8) . 3_665 ?
Zn2 Sb2 Sb2 111(4) 3_665 16_544 ?
Zn2 Sb2 Sb2 111(4) 2_655 16_544 ?
Zn2 Sb2 Sb2 111(4) . 16_544 ?
Zn2 Sb2 Zn2 108(5) . 3_665 ?
Zn2 Sb2 Zn2 108(5) 3_665 2_655 ?
Zn2 Sb2 Zn2 108(5) . 2_655 ?
Zn2 Sb2 Zn3 82.7(19) 2_655 . ?
Zn2 Sb2 Zn3 138(3) . 2_655 ?
Zn2 Sb2 Zn3 34(2) 3_665 3_665 ?
Zn2 Sb2 Zn3 34(2) . . ?
Zn2 Sb2 Zn3 82.7(19) . 3_665 ?
Zn2 Sb2 Zn3 138(3) 3_665 . ?
Zn2 Sb2 Zn3 82.7(19) 3_665 2_655 ?
Zn2 Sb2 Zn3 34(2) 2_655 2_655 ?
Zn2 Sb2 Zn3 138(3) 2_655 3_665 ?
Zn2 Sb2 Zn4 52(4) . . ?
Zn2 Sb2 Zn4 139(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 113(2) . 2_655 ?
Zn2 Sb2 Zn4 113(2) 3_665 . ?
Zn2 Sb2 Zn4 139(2) 2_655 . ?
Zn2 Sb2 Zn4 52(4) 2_655 2_655 ?
Zn3 Sb2 Sb2 101.3(5) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.3(5) . 16_544 ?
Zn3 Sb2 Sb2 101.3(5) 2_655 16_544 ?
Zn3 Sb2 Zn3 116.3(3) . 3_665 ?
Zn3 Sb2 Zn3 116.3(3) . 2_655 ?
Zn3 Sb2 Zn3 116.3(3) 3_665 2_655 ?
Zn3 Sb2 Zn4 61.5(5) . . ?
Zn3 Sb2 Zn4 159.8(5) 2_655 . ?
Zn3 Sb2 Zn4 159.8(5) 3_665 2_655 ?
Zn3 Sb2 Zn4 79.5(5) 3_665 . ?
Zn3 Sb2 Zn4 79.5(5) . 2_655 ?
Zn3 Sb2 Zn4 61.5(5) 2_655 2_655 ?
Zn4 Sb2 Zn4 99.2(5) . 2_655 ?
Sb1 Zn1 Sb1 106.84(12) 33_545 . ?
Sb1 Zn1 Sb1 120.95(17) 25_655 . ?
Sb1 Zn1 Sb1 98.87(8) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.79(10) 33_545 25_655 ?
Sb2 Zn1 Sb1 92.93(7) . . ?
Sb2 Zn1 Sb1 114.42(14) . 25_655 ?
Sb2 Zn1 Sb1 124.5(2) . 33_545 ?
Sb2 Zn1 Zn1 118.05(15) . 25_655 ?
Zn1 Zn1 Sb1 60.18(6) 25_655 . ?
Zn1 Zn1 Sb1 60.8(2) 25_655 25_655 ?
Sb1 Zn2 Sb1 92(4) 33_545 25_655 ?
Sb1 Zn2 Sb1 106(6) . 25_655 ?
Sb1 Zn2 Sb1 113(3) 33_545 . ?
Sb1 Zn2 Sb2 142(7) 33_545 . ?
Sb1 Zn2 Zn2 53(3) . 32 ?
Sb1 Zn2 Zn2 63(6) 33_545 33_545 ?
Sb1 Zn2 Zn2 98(8) 33_545 32 ?
Sb1 Zn2 Zn2 146(8) . 33_545 ?
Sb1 Zn2 Zn3 149(6) . 6_765 ?
Sb1 Zn2 Zn3 56.6(15) . 35_645 ?
Sb1 Zn2 Zn3 56(2) 33_545 35_645 ?
Sb1 Zn2 Zn3 56.4(16) 33_545 6_765 ?
Sb2 Zn2 Sb1 96(3) . . ?
Sb2 Zn2 Sb1 104(5) . 25_655 ?
Sb2 Zn2 Zn2 79.0(12) . 33_545 ?
Sb2 Zn2 Zn2 79.0(12) . 32 ?
Sb2 Zn2 Zn3 109(3) . 6_765 ?
Sb2 Zn2 Zn3 144(5) . 35_645 ?
Zn2 Zn2 Sb1 159(6) 32 25_655 ?
Zn2 Zn2 Sb1 108(3) 33_545 25_655 ?
Zn2 Zn2 Zn2 93(7) 33_545 32 ?
Zn2 Zn2 Zn3 148(8) 32 6_765 ?
Zn2 Zn2 Zn3 60(3) 33_545 6_765 ?
Zn2 Zn2 Zn3 110(8) 33_545 35_645 ?
Zn2 Zn2 Zn3 66(5) 32 35_645 ?
Zn3 Zn2 Sb1 65(2) 32 . ?
Zn3 Zn2 Sb1 67(4) 32 33_545 ?
Zn3 Zn2 Sb1 159(10) . . ?
Zn3 Zn2 Sb1 148(4) 32 25_655 ?
Zn3 Zn2 Sb1 105(4) 35_645 25_655 ?
Zn3 Zn2 Sb1 51(2) 6_765 25_655 ?
Zn3 Zn2 Sb1 83(4) . 33_545 ?
Zn3 Zn2 Sb1 57(6) . 25_655 ?
Zn3 Zn2 Sb2 107(6) 32 . ?
Zn3 Zn2 Sb2 77(4) . . ?
Zn3 Zn2 Zn2 32(5) 32 32 ?
Zn3 Zn2 Zn2 53(4) . 33_545 ?
Zn3 Zn2 Zn2 141(8) . 32 ?
Zn3 Zn2 Zn2 84(8) 32 33_545 ?
Zn3 Zn2 Zn3 136(10) . 32 ?
Zn3 Zn2 Zn3 137(5) . 35_645 ?
Zn3 Zn2 Zn3 43.5(18) 32 35_645 ?
Zn3 Zn2 Zn3 32(3) . 6_765 ?
Zn3 Zn2 Zn3 121(5) 32 6_765 ?
Zn3 Zn2 Zn3 105(3) 35_645 6_765 ?
Zn3 Zn2 Zn4 133(4) 32 . ?
Zn3 Zn2 Zn4 91(8) . . ?
Zn3 Zn2 Zn4 112(8) . 25_655 ?
Zn4 Zn2 Sb1 72(3) 25_655 33_545 ?
Zn4 Zn2 Sb1 68(3) . . ?
Zn4 Zn2 Sb1 63(2) 25_655 . ?
Zn4 Zn2 Sb1 141(7) . 33_545 ?
Zn4 Zn2 Sb1 53(4) . 25_655 ?
Zn4 Zn2 Sb1 62(4) 25_655 25_655 ?
Zn4 Zn2 Sb2 146(7) 25_655 . ?
Zn4 Zn2 Sb2 72(3) . . ?
Zn4 Zn2 Zn2 110(4) . 32 ?
Zn4 Zn2 Zn2 104(4) 25_655 32 ?
Zn4 Zn2 Zn2 138(6) . 33_545 ?
Zn4 Zn2 Zn2 134(5) 25_655 33_545 ?
Zn4 Zn2 Zn3 45.7(18) 25_655 35_645 ?
Zn4 Zn2 Zn3 87(4) 25_655 6_765 ?
Zn4 Zn2 Zn3 89(3) 25_655 32 ?
Zn4 Zn2 Zn3 102(5) . 6_765 ?
Zn4 Zn2 Zn3 111(5) . 35_645 ?
Zn4 Zn2 Zn4 75(6) 25_655 . ?
Sb1 Zn3 Sb1 110.5(6) 2_655 25_655 ?
Sb1 Zn3 Sb1 110.2(7) 2_655 33_545 ?
Sb1 Zn3 Sb1 98.1(5) 25_655 33_545 ?
Sb1 Zn3 Sb2 97.9(5) 2_655 . ?
Sb1 Zn3 Zn2 116(4) 33_545 29_655 ?
Sb1 Zn3 Zn2 58.0(19) 25_655 29_655 ?
Sb1 Zn3 Zn2 52.5(18) 2_655 29_655 ?
Sb1 Zn3 Zn4 111.1(6) 25_655 9_665 ?
Sb1 Zn3 Zn4 158.2(7) 2_655 25_655 ?
Sb1 Zn3 Zn4 56.3(5) 33_545 25_655 ?
Sb1 Zn3 Zn4 57.0(4) 2_655 9_665 ?
Sb1 Zn3 Zn4 60.0(4) 25_655 25_655 ?
Sb1 Zn3 Zn4 53.4(5) 33_545 9_665 ?
Sb1 Zn3 Zn4 56.6(5) 25_655 . ?
Sb1 Zn3 Zn4 138.1(9) 2_655 . ?
Sb1 Zn3 Zn4 111.1(6) 33_545 . ?
Sb2 Zn3 Sb1 116.5(7) . 25_655 ?
Sb2 Zn3 Sb1 123.9(7) . 33_545 ?
Sb2 Zn3 Zn2 119(3) . 29_655 ?
Sb2 Zn3 Zn4 64.2(5) . . ?
Sb2 Zn3 Zn4 131.8(7) . 9_665 ?
Sb2 Zn3 Zn4 103.9(6) . 25_655 ?
Zn2 Zn3 Sb1 64(4) . 33_545 ?
Zn2 Zn3 Sb1 67(3) 33_545 33_545 ?
Zn2 Zn3 Sb1 95(7) . 25_655 ?
Zn2 Zn3 Sb1 61(2) 33_545 2_655 ?
Zn2 Zn3 Sb1 156(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 154(7) . 2_655 ?
Zn2 Zn3 Sb2 69(4) . . ?
Zn2 Zn3 Sb2 88(4) 33_545 . ?
Zn2 Zn3 Zn2 110(4) 33_545 29_655 ?
Zn2 Zn3 Zn2 153(9) . 29_655 ?
Zn2 Zn3 Zn2 95(8) . 33_545 ?
Zn2 Zn3 Zn3 126(4) . 6_765 ?
Zn2 Zn3 Zn4 145(3) 33_545 . ?
Zn2 Zn3 Zn4 114(6) . 9_665 ?
Zn2 Zn3 Zn4 124(6) . 17_554 ?
Zn2 Zn3 Zn4 114.8(17) 29_655 25_655 ?
Zn2 Zn3 Zn4 41(6) . 25_655 ?
Zn2 Zn3 Zn4 45(4) 33_545 9_665 ?
Zn2 Zn3 Zn4 80(4) 29_655 9_665 ?
Zn2 Zn3 Zn4 58(7) . . ?
Zn2 Zn3 Zn4 118(3) 33_545 25_655 ?
Zn3 Zn3 Sb1 68.3(8) 6_765 25_655 ?
Zn3 Zn3 Sb1 66.8(3) 6_765 2_655 ?
Zn3 Zn3 Sb1 67.8(9) 6_765 33_545 ?
Zn3 Zn3 Sb2 164.2(5) 6_765 . ?
Zn3 Zn3 Zn2 49(4) 6_765 29_655 ?
Zn3 Zn3 Zn2 88(4) 6_765 33_545 ?
Zn3 Zn3 Zn4 91.5(4) 6_765 25_655 ?
Zn3 Zn3 Zn4 95.0(12) 6_765 17_554 ?
Zn3 Zn3 Zn4 124.3(11) 6_765 . ?
Zn3 Zn3 Zn4 43.6(9) 6_765 9_665 ?
Zn4 Zn3 Sb1 159.6(9) 17_554 33_545 ?
Zn4 Zn3 Sb1 70.1(7) 17_554 2_655 ?
Zn4 Zn3 Sb1 64.2(6) 17_554 25_655 ?
Zn4 Zn3 Sb2 75.3(7) 17_554 . ?
Zn4 Zn3 Zn2 102(3) . 29_655 ?
Zn4 Zn3 Zn2 126(3) 17_554 33_545 ?
Zn4 Zn3 Zn2 47(4) 17_554 29_655 ?
Zn4 Zn3 Zn4 68.7(8) 17_554 . ?
Zn4 Zn3 Zn4 116.0(9) 17_554 25_655 ?
Zn4 Zn3 Zn4 106.1(6) 25_655 9_665 ?
Zn4 Zn3 Zn4 121.3(9) 17_554 9_665 ?
Zn4 Zn3 Zn4 161.1(7) . 9_665 ?
Zn4 Zn3 Zn4 56.0(6) . 25_655 ?
Sb1 Zn4 Sb1 120.3(6) 25_655 . ?
Sb1 Zn4 Sb1 94.0(5) 15_654 . ?
Sb1 Zn4 Sb1 109.1(6) 25_655 15_654 ?
Sb1 Zn4 Sb2 110.5(5) 25_655 . ?
Sb1 Zn4 Sb2 126.1(5) . 16_544 ?
Sb1 Zn4 Sb2 87.7(5) 15_654 16_544 ?
Sb1 Zn4 Sb2 134.2(6) 15_654 . ?
Sb1 Zn4 Sb2 109.6(6) 25_655 16_544 ?
Sb1 Zn4 Zn3 168.9(7) 15_654 . ?
Sb1 Zn4 Zn3 60.0(5) 25_655 . ?
Sb1 Zn4 Zn4 112.6(8) 15_654 25_655 ?
Sb1 Zn4 Zn4 129.5(11) 15_654 17_554 ?
Sb1 Zn4 Zn4 57.2(3) 25_655 17_554 ?
Sb1 Zn4 Zn4 65.1(5) 25_655 25_655 ?
Sb2 Zn4 Sb1 85.3(5) . . ?
Sb2 Zn4 Sb2 57.9(3) . 16_544 ?
Zn2 Zn4 Sb1 155(2) . 15_654 ?
Zn2 Zn4 Sb1 62(2) . . ?
Zn2 Zn4 Sb1 70(2) 25_655 25_655 ?
Zn2 Zn4 Sb1 60(3) 25_655 15_654 ?
Zn2 Zn4 Sb1 77(4) 25_655 . ?
Zn2 Zn4 Sb1 80(3) . 25_655 ?
Zn2 Zn4 Sb2 159(4) 25_655 . ?
Zn2 Zn4 Sb2 111(3) . 16_544 ?
Zn2 Zn4 Sb2 143(4) 25_655 16_544 ?
Zn2 Zn4 Sb2 56(3) . . ?
Zn2 Zn4 Zn2 105(6) 25_655 . ?
Zn2 Zn4 Zn3 32(2) . . ?
Zn2 Zn4 Zn3 115(3) 25_655 . ?
Zn2 Zn4 Zn4 49(3) . 25_655 ?
Zn2 Zn4 Zn4 56(4) 25_655 25_655 ?
Zn2 Zn4 Zn4 113(2) 25_655 18_654 ?
Zn2 Zn4 Zn4 75(2) . 17_554 ?
Zn2 Zn4 Zn4 126(2) 25_655 17_554 ?
Zn3 Zn4 Sb1 63.0(6) 17_554 15_654 ?
Zn3 Zn4 Sb1 69.0(6) 17_554 25_655 ?
Zn3 Zn4 Sb1 156.8(8) 17_554 . ?
Zn3 Zn4 Sb1 94.0(7) . . ?
Zn3 Zn4 Sb2 54.3(4) . . ?
Zn3 Zn4 Sb2 59.7(6) 17_554 16_544 ?
Zn3 Zn4 Sb2 112.3(8) 17_554 . ?
Zn3 Zn4 Sb2 93.8(6) . 16_544 ?
Zn3 Zn4 Zn2 88(4) 17_554 25_655 ?
Zn3 Zn4 Zn2 140(2) 17_554 . ?
Zn3 Zn4 Zn3 108.5(8) 17_554 . ?
Zn3 Zn4 Zn4 44.2(6) . 17_554 ?
Zn3 Zn4 Zn4 128.7(10) 17_554 25_655 ?
Zn3 Zn4 Zn4 67.1(8) 17_554 17_554 ?
Zn3 Zn4 Zn4 108.1(12) 17_554 18_654 ?
Zn4 Zn4 Sb1 55.3(6) 25_655 . ?
Zn4 Zn4 Sb1 63.2(7) 18_654 . ?
Zn4 Zn4 Sb1 136.1(10) 17_554 . ?
Zn4 Zn4 Sb1 176.4(9) 18_654 25_655 ?
Zn4 Zn4 Sb1 70.8(7) 18_654 15_654 ?
Zn4 Zn4 Sb2 66.8(5) 18_654 16_544 ?
Zn4 Zn4 Sb2 104.3(9) 25_655 . ?
Zn4 Zn4 Sb2 159.7(10) 25_655 16_544 ?
Zn4 Zn4 Sb2 60.1(4) 17_554 16_544 ?
Zn4 Zn4 Sb2 68.3(5) 18_654 . ?
Zn4 Zn4 Sb2 61.1(4) 17_554 . ?
Zn4 Zn4 Zn2 102(3) 18_654 . ?
Zn4 Zn4 Zn3 66.3(7) 25_655 . ?
Zn4 Zn4 Zn3 119.9(10) 18_654 . ?
Zn4 Zn4 Zn4 104.0(9) 25_655 17_554 ?
Zn4 Zn4 Zn4 118.4(12) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.94(8) 18_654 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -84(8) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -140(23) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 -43(20) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 137(20) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -96(4) 25_655 . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 180(9) 25_655 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 96(4) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb2 -147(6) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 116(3) 25_655 . . . ?
Sb1 Zn2 Zn3 Sb2 73(18) . . . . ?
Sb1 Zn2 Zn3 Zn2 2(12) 25_655 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 159(17) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -42(19) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -158(4) 25_655 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 98(16) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -61(7) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 -110(16) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 30(9) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -67(6) 25_655 . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 141(6) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 158.6(15) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -159(17) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 -29(7) 25_655 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 67(4) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -20(6) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 1(17) . . . . ?
Sb1 Zn2 Zn3 Zn4 -73(23) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 44(3) 25_655 . . . ?
Sb1 Zn2 Zn3 Zn4 -116(3) 25_655 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 62(4) 25_655 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 19(24) . . . 17_554 ?
Sb2 Zn2 Zn3 Sb1 64(10) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 147(6) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 -116(3) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn2 -115(10) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 85.8(18) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 177(4) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -54(7) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 127.7(14) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -146(9) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -72(2) . . . . ?
Zn2 Zn2 Zn3 Sb1 94(16) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -169(13) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 11(22) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 158(4) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 61(7) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -22(10) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb2 -85.8(18) 33_545 . . . ?
Zn2 Zn2 Zn3 Sb2 -53(11) 32 . . . ?
Zn2 Zn2 Zn3 Zn2 -168(3) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 33(12) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 159(11) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 124(9) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 91(4) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 129(10) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 75(12) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -158(2) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 162(20) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 41.9(15) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -107(16) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -140(8) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -125(13) 32 . . . ?
Zn3 Zn2 Zn3 Sb1 -19(10) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -102(12) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -113(13) 6_765 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -30(9) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 78(14) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 67(6) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 142(9) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 46(6) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -38(14) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb2 -166(16) 35_645 . . . ?
Zn3 Zn2 Zn3 Sb2 -101(11) 32 . . . ?
Zn3 Zn2 Zn3 Sb2 -177(4) 6_765 . . . ?
Zn3 Zn2 Zn3 Zn2 144(17) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 79(26) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -80(17) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -16(12) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -91(4) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 68(8) 6_765 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 75(13) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 11(19) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 129(10) 6_765 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -173(12) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 122(16) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 140(10) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 111(4) 6_765 . . . ?
Zn3 Zn2 Zn3 Zn4 -38(16) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -155(5) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 38(12) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 113(10) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 48(8) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 26(11) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -49(4) 6_765 . . 9_665 ?
Zn4 Zn2 Zn3 Sb1 -67(4) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 135(9) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -44(3) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -141(6) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -151(5) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 29(7) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb2 146(9) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 72(2) . . . . ?
Zn4 Zn2 Zn3 Zn2 31(19) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 -129(10) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 158(2) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -43(12) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -111(4) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -38(12) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -74(8) . . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 74(8) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 -87(9) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 -160.5(12) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 18(7) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 91(5) 25_655 . . 17_554 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P5
_database_code_depnum_ccdc_archive 'CCDC 1486278'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.47'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.8545(12)
_cell_length_b                   11.8545(12)
_cell_length_c                   12.125(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1475.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1033
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       4780000(70000)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      4.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.115
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0916 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8573.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.878
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5396
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.677
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                315
_reflns_number_total             433
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.406
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+102.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.64052(10) 0.0000 0.2500 0.0207(3) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19785(13) 0.0171(4) Uani 1 3 d S T P . .
Zn1 Zn 0.83266(15) 0.25482(15) 0.23594(17) 0.0249(6) Uani 0.886(6) 1 d . . . A
1
Zn3 Zn 0.9047(16) 0.3950(16) 0.2414(17) 0.021(3) Uiso 0.081(4) 1 d . . . A 2
Zn4 Zn 0.7737(14) 0.1949(15) 0.0867(15) 0.021(3) Uiso 0.086(4) 1 d . . . A 2
Zn2 Zn 0.866(9) 0.320(9) 0.302(10) 0.021(3) Uiso 0.015(4) 1 d . . . A 2


_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 Zn1 2.6362(19) 30_445 ?
Sb1 Zn1 2.6361(19) 32 ?
Sb1 Zn3 2.544(16) 3_665 ?
Sb1 Zn3 2.67(2) 32 ?
Sb1 Zn3 2.67(2) 30_445 ?
Sb1 Zn3 2.544(16) 4_545 ?
Sb1 Zn4 2.597(15) 35_645 ?
Sb1 Zn4 2.597(15) 25_655 ?
Sb1 Zn4 2.693(17) 18_654 ?
Sb1 Zn4 2.693(17) 8_545 ?
Sb1 Zn2 1.95(10) 32 ?
Sb1 Zn2 1.95(10) 30_445 ?
Sb2 Sb2 2.777(3) 16_544 ?
Sb2 Zn1 2.6045(16) . ?
Sb2 Zn1 2.6045(16) 2_655 ?
Sb2 Zn1 2.6045(16) 3_665 ?
Sb2 Zn3 2.591(17) . ?
Sb2 Zn3 2.591(17) 2_655 ?
Sb2 Zn3 2.591(17) 3_665 ?
Sb2 Zn4 2.864(15) 2_655 ?
Sb2 Zn4 2.864(15) . ?
Sb2 Zn2 2.75(10) 3_665 ?
Sb2 Zn2 2.75(10) 2_655 ?
Sb2 Zn2 2.75(10) . ?
Zn1 Sb1 2.6362(19) 33_545 ?
Zn1 Sb1 2.723(2) 25_655 ?
Zn1 Zn1 2.688(3) 25_655 ?
Zn3 Sb1 2.707(19) 25_655 ?
Zn3 Sb1 2.67(2) 33_545 ?
Zn3 Sb1 2.544(16) 2_655 ?
Zn3 Zn3 1.97(3) 6_765 ?
Zn3 Zn4 2.97(2) 25_655 ?
Zn3 Zn4 2.81(2) . ?
Zn3 Zn4 3.00(2) 9_665 ?
Zn3 Zn4 2.14(3) 17_554 ?
Zn3 Zn2 2.34(10) 33_545 ?
Zn3 Zn2 2.50(9) 6_765 ?
Zn3 Zn2 1.06(11) . ?
Zn4 Sb1 2.693(17) 15_654 ?
Zn4 Sb1 2.597(15) 25_655 ?
Zn4 Sb2 2.903(16) 16_544 ?
Zn4 Zn3 2.14(3) 17_554 ?
Zn4 Zn4 2.84(3) 17_554 ?
Zn4 Zn4 2.20(3) 18_654 ?
Zn4 Zn4 2.68(3) 25_655 ?
Zn4 Zn2 2.42(10) 25_655 ?
Zn4 Zn2 2.93(11) . ?
Zn2 Sb1 1.95(10) 33_545 ?
Zn2 Zn3 3.12(10) 35_645 ?
Zn2 Zn3 2.34(10) 32 ?
Zn2 Zn3 2.50(9) 6_765 ?
Zn2 Zn4 2.42(10) 25_655 ?
Zn2 Zn4 3.09(10) 9_665 ?
Zn2 Zn2 3.02(19) 6_765 ?
Zn2 Zn2 2.56(11) 32 ?
Zn2 Zn2 2.56(11) 33_545 ?

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
Zn1 Sb1 Zn1 128.41(9) 32 30_445 ?
Zn3 Sb1 Zn3 103.7(6) 3_665 30_445 ?
Zn3 Sb1 Zn3 45.5(8) 4_545 3_665 ?
Zn3 Sb1 Zn3 80.7(7) 3_665 32 ?
Zn3 Sb1 Zn3 175.3(7) 30_445 32 ?
Zn3 Sb1 Zn3 80.7(7) 4_545 30_445 ?
Zn3 Sb1 Zn3 103.7(6) 4_545 32 ?
Zn3 Sb1 Zn4 124.1(5) 4_545 35_645 ?
Zn3 Sb1 Zn4 115.5(5) 32 18_654 ?
Zn3 Sb1 Zn4 48.2(6) 3_665 18_654 ?
Zn3 Sb1 Zn4 115.5(5) 30_445 8_545 ?
Zn3 Sb1 Zn4 69.7(5) 3_665 8_545 ?
Zn3 Sb1 Zn4 169.3(5) 3_665 35_645 ?
Zn3 Sb1 Zn4 67.4(5) 30_445 18_654 ?
Zn3 Sb1 Zn4 67.4(5) 32 8_545 ?
Zn3 Sb1 Zn4 48.2(6) 4_545 8_545 ?
Zn3 Sb1 Zn4 124.1(5) 3_665 25_655 ?
Zn3 Sb1 Zn4 69.7(5) 4_545 18_654 ?
Zn3 Sb1 Zn4 169.3(5) 4_545 25_655 ?
Zn4 Sb1 Zn3 106.5(5) 35_645 32 ?
Zn4 Sb1 Zn3 106.5(5) 25_655 30_445 ?
Zn4 Sb1 Zn3 69.4(5) 35_645 30_445 ?
Zn4 Sb1 Zn3 69.4(5) 25_655 32 ?
Zn4 Sb1 Zn4 66.4(7) 25_655 35_645 ?
Zn4 Sb1 Zn4 130.9(3) 35_645 18_654 ?
Zn4 Sb1 Zn4 113.4(7) 18_654 8_545 ?
Zn4 Sb1 Zn4 130.9(3) 25_655 8_545 ?
Zn4 Sb1 Zn4 105.3(5) 35_645 8_545 ?
Zn4 Sb1 Zn4 105.3(5) 25_655 18_654 ?
Zn2 Sb1 Zn3 61(3) 30_445 4_545 ?
Zn2 Sb1 Zn3 20(3) 30_445 30_445 ?
Zn2 Sb1 Zn3 87(3) 32 4_545 ?
Zn2 Sb1 Zn3 61(3) 32 3_665 ?
Zn2 Sb1 Zn3 87(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 20(3) 32 32 ?
Zn2 Sb1 Zn3 165(3) 32 30_445 ?
Zn2 Sb1 Zn3 165(3) 30_445 32 ?
Zn2 Sb1 Zn4 60(3) 32 8_545 ?
Zn2 Sb1 Zn4 85(3) 30_445 35_645 ?
Zn2 Sb1 Zn4 125(3) 32 35_645 ?
Zn2 Sb1 Zn4 100(3) 30_445 8_545 ?
Zn2 Sb1 Zn4 85(3) 32 25_655 ?
Zn2 Sb1 Zn4 100(3) 32 18_654 ?
Zn2 Sb1 Zn4 60(3) 30_445 18_654 ?
Zn2 Sb1 Zn4 125(3) 30_445 25_655 ?
Zn2 Sb1 Zn2 146(6) 32 30_445 ?
Sb2 Sb2 Zn4 61.9(4) 16_544 2_655 ?
Sb2 Sb2 Zn4 61.9(4) 16_544 . ?
Zn1 Sb2 Sb2 100.21(5) . 16_544 ?
Zn1 Sb2 Sb2 100.21(5) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.21(5) 3_665 16_544 ?
Zn1 Sb2 Zn1 116.92(3) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.93(3) . 2_655 ?
Zn1 Sb2 Zn1 116.93(3) . 3_665 ?
Zn3 Sb2 Sb2 101.8(5) . 16_544 ?
Zn3 Sb2 Sb2 101.8(5) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.8(5) 2_655 16_544 ?
Zn3 Sb2 Zn3 116.0(3) . 3_665 ?
Zn3 Sb2 Zn3 116.0(3) . 2_655 ?
Zn3 Sb2 Zn3 116.0(3) 3_665 2_655 ?
Zn3 Sb2 Zn4 79.6(5) . 2_655 ?
Zn3 Sb2 Zn4 160.5(6) 2_655 . ?
Zn3 Sb2 Zn4 79.6(5) 3_665 . ?
Zn3 Sb2 Zn4 61.7(5) 2_655 2_655 ?
Zn3 Sb2 Zn4 61.7(5) . . ?
Zn3 Sb2 Zn4 160.5(6) 3_665 2_655 ?
Zn3 Sb2 Zn2 23(2) 2_655 2_655 ?
Zn3 Sb2 Zn2 123(2) . 3_665 ?
Zn3 Sb2 Zn2 23(2) 3_665 3_665 ?
Zn3 Sb2 Zn2 23(2) . . ?
Zn3 Sb2 Zn2 95(2) . 2_655 ?
Zn3 Sb2 Zn2 95(2) 3_665 . ?
Zn3 Sb2 Zn2 123(2) 2_655 . ?
Zn3 Sb2 Zn2 95(2) 2_655 3_665 ?
Zn3 Sb2 Zn2 123(2) 3_665 2_655 ?
Zn4 Sb2 Zn4 99.7(4) . 2_655 ?
Zn2 Sb2 Sb2 117(2) 2_655 16_544 ?
Zn2 Sb2 Sb2 117(2) 3_665 16_544 ?
Zn2 Sb2 Sb2 117(2) . 16_544 ?
Zn2 Sb2 Zn4 102(2) . 2_655 ?
Zn2 Sb2 Zn4 102(2) 3_665 . ?
Zn2 Sb2 Zn4 154(2) 2_655 . ?
Zn2 Sb2 Zn4 154(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 63(2) 2_655 2_655 ?
Zn2 Sb2 Zn4 63(2) . . ?
Zn2 Sb2 Zn2 101(3) . 2_655 ?
Zn2 Sb2 Zn2 101(3) . 3_665 ?
Zn2 Sb2 Zn2 101(3) 3_665 2_655 ?
Sb1 Zn1 Sb1 99.04(5) 33_545 25_655 ?
Sb1 Zn1 Sb1 106.78(7) 33_545 . ?
Sb1 Zn1 Sb1 120.96(6) 25_655 . ?
Sb1 Zn1 Zn1 116.92(9) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.57(7) . 33_545 ?
Sb2 Zn1 Sb1 92.58(5) . . ?
Sb2 Zn1 Sb1 114.53(8) . 25_655 ?
Sb2 Zn1 Zn1 117.80(10) . 25_655 ?
Zn1 Zn1 Sb1 60.33(6) 25_655 . ?
Zn1 Zn1 Sb1 60.64(7) 25_655 25_655 ?
Sb1 Zn3 Sb1 98.6(5) 33_545 25_655 ?
Sb1 Zn3 Sb1 110.2(6) 2_655 25_655 ?
Sb1 Zn3 Sb1 111.5(7) 2_655 33_545 ?
Sb1 Zn3 Sb2 97.4(6) 2_655 . ?
Sb1 Zn3 Zn4 137.4(9) 2_655 . ?
Sb1 Zn3 Zn4 159.4(7) 2_655 25_655 ?
Sb1 Zn3 Zn4 59.9(5) 25_655 25_655 ?
Sb1 Zn3 Zn4 110.5(7) 33_545 . ?
Sb1 Zn3 Zn4 56.7(5) 33_545 25_655 ?
Sb1 Zn3 Zn4 56.2(5) 25_655 . ?
Sb1 Zn3 Zn4 54.2(5) 33_545 9_665 ?
Sb1 Zn3 Zn4 57.5(5) 2_655 9_665 ?
Sb1 Zn3 Zn4 112.2(6) 25_655 9_665 ?
Sb2 Zn3 Sb1 115.5(7) . 25_655 ?
Sb2 Zn3 Sb1 123.8(7) . 33_545 ?
Sb2 Zn3 Zn4 131.5(7) . 9_665 ?
Sb2 Zn3 Zn4 64.0(5) . . ?
Sb2 Zn3 Zn4 103.2(6) . 25_655 ?
Zn3 Zn3 Sb1 67.5(9) 6_765 25_655 ?
Zn3 Zn3 Sb1 67.2(4) 6_765 2_655 ?
Zn3 Zn3 Sb1 69.6(9) 6_765 33_545 ?
Zn3 Zn3 Sb2 163.6(7) 6_765 . ?
Zn3 Zn3 Zn4 123.2(11) 6_765 . ?
Zn3 Zn3 Zn4 93.5(13) 6_765 17_554 ?
Zn3 Zn3 Zn4 45.5(10) 6_765 9_665 ?
Zn3 Zn3 Zn4 92.2(4) 6_765 25_655 ?
Zn3 Zn3 Zn2 92(2) 6_765 33_545 ?
Zn3 Zn3 Zn2 24(3) 6_765 6_765 ?
Zn4 Zn3 Sb1 69.6(6) 17_554 2_655 ?
Zn4 Zn3 Sb1 159.7(9) 17_554 33_545 ?
Zn4 Zn3 Sb1 63.5(7) 17_554 25_655 ?
Zn4 Zn3 Sb2 75.0(7) 17_554 . ?
Zn4 Zn3 Zn4 121.4(9) 17_554 9_665 ?
Zn4 Zn3 Zn4 55.0(7) . 25_655 ?
Zn4 Zn3 Zn4 161.5(8) . 9_665 ?
Zn4 Zn3 Zn4 107.4(6) 25_655 9_665 ?
Zn4 Zn3 Zn4 68.7(8) 17_554 . ?
Zn4 Zn3 Zn4 115.2(10) 17_554 25_655 ?
Zn4 Zn3 Zn2 83(3) 17_554 6_765 ?
Zn4 Zn3 Zn2 106(3) 17_554 33_545 ?
Zn2 Zn3 Sb1 156(2) 33_545 25_655 ?
Zn2 Zn3 Sb1 47(2) 33_545 2_655 ?
Zn2 Zn3 Sb1 77(3) 6_765 33_545 ?
Zn2 Zn3 Sb1 44(2) 6_765 25_655 ?
Zn2 Zn3 Sb1 109(6) . 25_655 ?
Zn2 Zn3 Sb1 38(5) . 33_545 ?
Zn2 Zn3 Sb1 133(6) . 2_655 ?
Zn2 Zn3 Sb1 84(2) 6_765 2_655 ?
Zn2 Zn3 Sb1 86(3) 33_545 33_545 ?
Zn2 Zn3 Sb2 156(3) 6_765 . ?
Zn2 Zn3 Sb2 80(2) 33_545 . ?
Zn2 Zn3 Sb2 87(5) . . ?
Zn2 Zn3 Zn3 107(5) . 6_765 ?
Zn2 Zn3 Zn4 99(2) 6_765 . ?
Zn2 Zn3 Zn4 69(3) 6_765 9_665 ?
Zn2 Zn3 Zn4 144(2) 33_545 . ?
Zn2 Zn3 Zn4 138(3) 33_545 25_655 ?
Zn2 Zn3 Zn4 85(6) . 9_665 ?
Zn2 Zn3 Zn4 154(6) . 17_554 ?
Zn2 Zn3 Zn4 86(6) . . ?
Zn2 Zn3 Zn4 52(2) 33_545 9_665 ?
Zn2 Zn3 Zn4 50(6) . 25_655 ?
Zn2 Zn3 Zn4 77(2) 6_765 25_655 ?
Zn2 Zn3 Zn2 109(6) . 6_765 ?
Zn2 Zn3 Zn2 89(5) . 33_545 ?
Zn2 Zn3 Zn2 116(2) 33_545 6_765 ?
Sb1 Zn4 Sb1 121.3(6) 25_655 . ?
Sb1 Zn4 Sb1 109.1(6) 25_655 15_654 ?
Sb1 Zn4 Sb1 94.7(5) 15_654 . ?
Sb1 Zn4 Sb2 85.0(5) . . ?
Sb1 Zn4 Sb2 87.1(5) 15_654 16_544 ?
Sb1 Zn4 Sb2 125.4(5) . 16_544 ?
Sb1 Zn4 Sb2 109.0(5) 25_655 16_544 ?
Sb1 Zn4 Sb2 133.7(6) 15_654 . ?
Sb1 Zn4 Sb2 110.2(5) 25_655 . ?
Sb1 Zn4 Zn3 168.7(7) 15_654 . ?
Sb1 Zn4 Zn3 60.0(5) 25_655 . ?
Sb1 Zn4 Zn4 65.3(6) 25_655 25_655 ?
Sb1 Zn4 Zn4 128.4(10) 15_654 17_554 ?
Sb1 Zn4 Zn4 56.8(3) 25_655 17_554 ?
Sb1 Zn4 Zn2 70.9(19) 25_655 . ?
Sb1 Zn4 Zn2 73(2) . . ?
Sb1 Zn4 Zn2 164(2) 15_654 . ?
Sb2 Zn4 Sb2 57.6(3) . 16_544 ?
Sb2 Zn4 Zn2 108.1(19) 16_544 . ?
Sb2 Zn4 Zn2 56.7(18) . . ?
Zn3 Zn4 Sb1 68.9(6) 17_554 25_655 ?
Zn3 Zn4 Sb1 94.0(7) . . ?
Zn3 Zn4 Sb1 156.9(8) 17_554 . ?
Zn3 Zn4 Sb1 62.3(6) 17_554 15_654 ?
Zn3 Zn4 Sb2 111.9(8) 17_554 . ?
Zn3 Zn4 Sb2 93.7(6) . 16_544 ?
Zn3 Zn4 Sb2 59.6(6) 17_554 16_544 ?
Zn3 Zn4 Sb2 54.4(5) . . ?
Zn3 Zn4 Zn3 108.6(8) 17_554 . ?
Zn3 Zn4 Zn4 107.4(12) 17_554 18_654 ?
Zn3 Zn4 Zn4 129.0(10) 17_554 25_655 ?
Zn3 Zn4 Zn4 44.5(6) . 17_554 ?
Zn3 Zn4 Zn4 66.8(8) 17_554 17_554 ?
Zn3 Zn4 Zn2 86(3) 17_554 25_655 ?
Zn3 Zn4 Zn2 21(2) . . ?
Zn3 Zn4 Zn2 129(2) 17_554 . ?
Zn4 Zn4 Sb1 56.0(6) 25_655 . ?
Zn4 Zn4 Sb1 136.3(10) 17_554 . ?
Zn4 Zn4 Sb1 63.0(7) 18_654 . ?
Zn4 Zn4 Sb1 113.9(8) 25_655 15_654 ?
Zn4 Zn4 Sb1 175.6(10) 18_654 25_655 ?
Zn4 Zn4 Sb1 70.3(7) 18_654 15_654 ?
Zn4 Zn4 Sb2 61.1(4) 17_554 . ?
Zn4 Zn4 Sb2 68.5(5) 18_654 . ?
Zn4 Zn4 Sb2 59.8(4) 17_554 16_544 ?
Zn4 Zn4 Sb2 66.6(5) 18_654 16_544 ?
Zn4 Zn4 Sb2 104.1(9) 25_655 . ?
Zn4 Zn4 Sb2 159.0(10) 25_655 16_544 ?
Zn4 Zn4 Zn3 65.7(7) 25_655 . ?
Zn4 Zn4 Zn3 120.3(9) 18_654 . ?
Zn4 Zn4 Zn4 119.0(12) 18_654 25_655 ?
Zn4 Zn4 Zn4 103.7(9) 25_655 17_554 ?
Zn4 Zn4 Zn4 119.89(10) 18_654 17_554 ?
Zn4 Zn4 Zn2 66(2) 17_554 . ?
Zn4 Zn4 Zn2 111(2) 18_654 . ?
Zn4 Zn4 Zn2 96(2) 18_654 25_655 ?
Zn4 Zn4 Zn2 51.0(19) 25_655 . ?
Zn2 Zn4 Sb1 44(3) 25_655 15_654 ?
Zn2 Zn4 Sb1 75(3) 25_655 . ?
Zn2 Zn4 Sb1 86(2) 25_655 25_655 ?
Zn2 Zn4 Sb2 159(3) 25_655 . ?
Zn2 Zn4 Sb2 131(3) 25_655 16_544 ?
Zn2 Zn4 Zn3 132(3) 25_655 . ?
Zn2 Zn4 Zn4 140(2) 25_655 17_554 ?
Zn2 Zn4 Zn4 70(3) 25_655 25_655 ?
Zn2 Zn4 Zn2 121(2) 25_655 . ?
Sb1 Zn2 Sb2 162(5) 33_545 . ?
Sb1 Zn2 Zn3 74(3) 33_545 6_765 ?
Sb1 Zn2 Zn3 54(2) 33_545 35_645 ?
Sb1 Zn2 Zn3 72(4) 33_545 32 ?
Sb1 Zn2 Zn4 75(3) 33_545 25_655 ?
Sb1 Zn2 Zn4 57(2) 33_545 9_665 ?
Sb1 Zn2 Zn4 134(4) 33_545 . ?
Sb1 Zn2 Zn2 96(6) 33_545 32 ?
Sb1 Zn2 Zn2 77(4) 33_545 6_765 ?
Sb1 Zn2 Zn2 98(6) 33_545 33_545 ?
Sb2 Zn2 Zn3 122(3) . 35_645 ?
Sb2 Zn2 Zn4 121(3) . 9_665 ?
Sb2 Zn2 Zn4 60(2) . . ?
Sb2 Zn2 Zn2 119(5) . 6_765 ?
Zn3 Zn2 Sb1 122(7) . 33_545 ?
Zn3 Zn2 Sb2 118(4) 6_765 . ?
Zn3 Zn2 Sb2 70(5) . . ?
Zn3 Zn2 Sb2 94(3) 32 . ?
Zn3 Zn2 Zn3 153(7) . 35_645 ?
Zn3 Zn2 Zn3 39.0(17) 32 35_645 ?
Zn3 Zn2 Zn3 117(3) 6_765 35_645 ?
Zn3 Zn2 Zn3 146(5) 32 6_765 ?
Zn3 Zn2 Zn3 164(7) . 32 ?
Zn3 Zn2 Zn3 49(4) . 6_765 ?
Zn3 Zn2 Zn4 73(6) . . ?
Zn3 Zn2 Zn4 111(7) . 25_655 ?
Zn3 Zn2 Zn4 43.4(16) 6_765 9_665 ?
Zn3 Zn2 Zn4 78(3) 32 25_655 ?
Zn3 Zn2 Zn4 113(4) 32 9_665 ?
Zn3 Zn2 Zn4 103(3) 32 . ?
Zn3 Zn2 Zn4 102(4) 6_765 . ?
Zn3 Zn2 Zn4 75(5) . 9_665 ?
Zn3 Zn2 Zn2 142(8) . 32 ?
Zn3 Zn2 Zn2 51(5) . 6_765 ?
Zn3 Zn2 Zn2 76(4) 6_765 33_545 ?
Zn3 Zn2 Zn2 25(3) 32 32 ?
Zn3 Zn2 Zn2 168(5) 6_765 32 ?
Zn3 Zn2 Zn2 107(5) 32 33_545 ?
Zn3 Zn2 Zn2 66(5) . 33_545 ?
Zn3 Zn2 Zn2 145(4) 32 6_765 ?
Zn3 Zn2 Zn2 19(2) 6_765 6_765 ?
Zn4 Zn2 Sb2 115(4) 25_655 . ?
Zn4 Zn2 Zn3 43.2(17) 25_655 35_645 ?
Zn4 Zn2 Zn3 95(3) 25_655 6_765 ?
Zn4 Zn2 Zn3 92(3) . 35_645 ?
Zn4 Zn2 Zn3 111(3) 9_665 35_645 ?
Zn4 Zn2 Zn4 59(2) 25_655 . ?
Zn4 Zn2 Zn4 121(3) 25_655 9_665 ?
Zn4 Zn2 Zn4 144(4) . 9_665 ?
Zn4 Zn2 Zn2 170(4) 25_655 33_545 ?
Zn4 Zn2 Zn2 77(3) 25_655 6_765 ?
Zn4 Zn2 Zn2 77(4) 25_655 32 ?
Zn4 Zn2 Zn2 86(5) . 6_765 ?
Zn2 Zn2 Sb2 73(2) 32 . ?
Zn2 Zn2 Sb2 73(2) 33_545 . ?
Zn2 Zn2 Zn3 107(2) 6_765 35_645 ?
Zn2 Zn2 Zn3 51(3) 32 35_645 ?
Zn2 Zn2 Zn3 138(7) 33_545 35_645 ?
Zn2 Zn2 Zn4 126(6) 33_545 . ?
Zn2 Zn2 Zn4 135(7) 32 9_665 ?
Zn2 Zn2 Zn4 62(3) 6_765 9_665 ?
Zn2 Zn2 Zn4 50(3) 33_545 9_665 ?
Zn2 Zn2 Zn4 81(5) 32 . ?
Zn2 Zn2 Zn2 112(5) 33_545 32 ?
Zn2 Zn2 Zn2 154(3) 32 6_765 ?
Zn2 Zn2 Zn2 94(2) 33_545 6_765 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -67(10) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 79(8) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb2 98(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 -116(2) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 165(7) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn3 72(2) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -74(14) 33_545 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 -141(12) 2_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 86(31) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -128(29) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 153(37) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -75(5) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -8(9) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 5(17) 25_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn4 -152(3) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -131(7) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 33(7) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -85(7) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -35(5) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -6(7) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 112(2) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 162(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -52(2) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn2 -100(5) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 112(13) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 85(9) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -33(9) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 -101(11) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 46(3) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 164(3) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 18(4) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 179(19) 33_545 . . 32 ?
Sb2 Zn3 Zn2 Sb1 -165(7) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn3 121(15) . . . 35_645 ?
Sb2 Zn3 Zn2 Zn3 -12(30) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -172(2) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn4 110(5) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 64.1(5) . . . . ?
Sb2 Zn3 Zn2 Zn4 -132.1(9) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn2 162(3) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn2 -80(2) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn2 15(12) . . . 32 ?
Zn3 Zn3 Zn2 Sb1 8(9) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 172(2) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn3 160(28) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn3 -66(17) 6_765 . . 35_645 ?
Zn3 Zn3 Zn2 Zn4 -78(6) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn4 40(2) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn4 -124(2) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn2 92.4(16) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 -173(10) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn2 -25(2) 6_765 . . 6_765 ?
Zn4 Zn3 Zn2 Sb1 -33(7) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 148(6) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 131(7) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 85(7) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 -47(11) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 132.1(8) 9_665 . . . ?
Zn4 Zn3 Zn2 Sb2 -64.1(5) . . . . ?
Zn4 Zn3 Zn2 Sb2 -110(5) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn3 -107(15) 9_665 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 78(6) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 74(20) 17_554 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 120(30) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn3 57(15) . . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 -122(33) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 124(2) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -76(30) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 -40(2) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 11(11) 25_655 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 -59(37) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 140(12) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn4 163.8(10) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 46(4) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -179(10) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 118(5) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 63(13) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -46(4) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn4 17(11) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 -163.8(10) 9_665 . . . ?
Zn4 Zn3 Zn2 Zn4 -118(5) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Zn2 -32(21) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -127(13) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -95(15) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 115(13) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 170(5) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -49(12) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 52(3) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 98(2) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -144(2) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 52(5) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -65(3) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 147(13) 9_665 . . 32 ?
Zn2 Zn3 Zn2 Sb1 -85(9) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 33(9) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 80(2) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 -162(3) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn3 -92.4(16) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -159(16) 33_545 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 -174(29) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -41(16) 6_765 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 68(28) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 25(2) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn4 144(2) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn4 -52(3) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -170(5) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 65(3) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -52(5) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -98(2) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn2 95(11) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn2 -148(11) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 -117.5(18) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn2 117.5(18) 6_765 . . 33_545 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P6
_database_code_depnum_ccdc_archive 'CCDC 1486279'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.46'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.7644(12)
_cell_length_b                   11.7644(12)
_cell_length_c                   12.058(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1445.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    951
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       6340000(100000)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      4.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.432
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8402.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4646
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         2.733
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                273
_reflns_number_total             352
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+163.0402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn4) = Uiso(Zn2) = Uiso(Zn3)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63940(11) 0.0000 0.2500 0.0221(4) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19809(14) 0.0167(4) Uani 1 3 d S T P . .
Zn1 Zn 0.83324(17) 0.25499(17) 0.23543(18) 0.0253(6) Uani 0.889(6) 1 d . . . A
1
Zn3 Zn 0.9056(18) 0.3952(18) 0.239(2) 0.022(4) Uiso 0.081(4) 1 d . . . A 2
Zn4 Zn 0.7748(17) 0.1965(18) 0.0885(18) 0.022(4) Uiso 0.083(4) 1 d . . . A 2
Zn2 Zn 0.876(10) 0.326(11) 0.322(11) 0.022(4) Uiso 0.015(4) 1 d . . . A 2


_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 Zn1 2.616(2) 32 ?
Sb1 Zn1 2.616(2) 30_445 ?
Sb1 Zn3 2.513(18) 3_665 ?
Sb1 Zn3 2.513(19) 4_545 ?
Sb1 Zn3 2.67(2) 32 ?
Sb1 Zn3 2.67(2) 30_445 ?
Sb1 Zn3 2.67(2) 35_645 ?
Sb1 Zn3 2.67(2) 25_655 ?
Sb1 Zn4 2.576(18) 25_655 ?
Sb1 Zn4 2.576(18) 35_645 ?
Sb1 Zn2 1.71(12) 32 ?
Sb1 Zn2 1.71(12) 30_445 ?
Sb2 Sb2 2.768(3) 16_544 ?
Sb2 Zn1 2.5881(18) 3_665 ?
Sb2 Zn1 2.5881(18) 2_655 ?
Sb2 Zn1 2.5882(18) . ?
Sb2 Zn3 2.574(19) 3_665 ?
Sb2 Zn3 2.574(19) . ?
Sb2 Zn3 2.574(19) 2_655 ?
Sb2 Zn4 2.830(18) . ?
Sb2 Zn4 2.890(19) 18_654 ?
Sb2 Zn4 2.890(19) 17_554 ?
Sb2 Zn4 2.830(18) 2_655 ?
Sb2 Zn4 2.830(18) 3_665 ?
Zn1 Sb1 2.705(2) 25_655 ?
Zn1 Sb1 2.616(2) 33_545 ?
Zn1 Zn1 2.659(4) 25_655 ?
Zn3 Sb1 2.67(2) 25_655 ?
Zn3 Sb1 2.67(2) 33_545 ?
Zn3 Sb1 2.513(18) 2_655 ?
Zn3 Zn3 1.94(4) 6_765 ?
Zn3 Zn4 2.11(3) 17_554 ?
Zn3 Zn4 3.01(3) 9_665 ?
Zn3 Zn4 2.96(3) 25_655 ?
Zn3 Zn4 2.74(3) . ?
Zn3 Zn2 1.23(13) . ?
Zn3 Zn2 2.28(12) 33_545 ?
Zn3 Zn2 2.42(11) 6_765 ?
Zn4 Sb1 2.576(18) 25_655 ?
Zn4 Sb1 2.70(2) 15_654 ?
Zn4 Sb2 2.890(19) 16_544 ?
Zn4 Zn3 2.11(3) 17_554 ?
Zn4 Zn4 2.21(4) 18_654 ?
Zn4 Zn4 2.63(4) 25_655 ?
Zn4 Zn4 2.79(4) 17_554 ?
Zn4 Zn2 2.51(11) 25_655 ?
Zn4 Zn2 2.88(11) 14_644 ?
Zn2 Sb1 1.71(12) 33_545 ?
Zn2 Sb2 3.07(11) 31_655 ?
Zn2 Zn3 2.42(11) 6_765 ?
Zn2 Zn3 3.02(11) 35_645 ?
Zn2 Zn3 2.28(12) 32 ?
Zn2 Zn4 2.88(11) 9_665 ?
Zn2 Zn4 2.51(11) 25_655 ?
Zn2 Zn2 2.52(10) 33_545 ?
Zn2 Zn2 2.52(10) 32 ?
Zn2 Zn2 3.1(2) 6_765 ?

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
Zn1 Sb1 Zn1 129.26(10) 32 30_445 ?
Zn3 Sb1 Zn3 81.9(8) 4_545 30_445 ?
Zn3 Sb1 Zn3 45.5(9) 3_665 4_545 ?
Zn3 Sb1 Zn3 103.2(7) 4_545 32 ?
Zn3 Sb1 Zn3 42.6(8) 35_645 32 ?
Zn3 Sb1 Zn3 132.3(3) 3_665 25_655 ?
Zn3 Sb1 Zn3 174.5(8) 32 30_445 ?
Zn3 Sb1 Zn3 124.6(7) 4_545 25_655 ?
Zn3 Sb1 Zn3 132.1(2) 25_655 32 ?
Zn3 Sb1 Zn3 124.6(7) 3_665 35_645 ?
Zn3 Sb1 Zn3 103.2(7) 3_665 30_445 ?
Zn3 Sb1 Zn3 132.3(3) 4_545 35_645 ?
Zn3 Sb1 Zn3 132.1(3) 35_645 30_445 ?
Zn3 Sb1 Zn3 95.5(9) 25_655 35_645 ?
Zn3 Sb1 Zn3 81.9(8) 3_665 32 ?
Zn3 Sb1 Zn3 42.6(8) 25_655 30_445 ?
Zn3 Sb1 Zn4 124.5(6) 3_665 25_655 ?
Zn3 Sb1 Zn4 124.5(6) 4_545 35_645 ?
Zn3 Sb1 Zn4 169.6(6) 3_665 35_645 ?
Zn3 Sb1 Zn4 169.6(6) 4_545 25_655 ?
Zn4 Sb1 Zn3 63.0(6) 25_655 25_655 ?
Zn4 Sb1 Zn3 69.9(6) 35_645 30_445 ?
Zn4 Sb1 Zn3 105.2(6) 35_645 32 ?
Zn4 Sb1 Zn3 47.5(7) 35_645 25_655 ?
Zn4 Sb1 Zn3 69.9(6) 25_655 32 ?
Zn4 Sb1 Zn3 47.5(7) 25_655 35_645 ?
Zn4 Sb1 Zn3 63.0(6) 35_645 35_645 ?
Zn4 Sb1 Zn3 105.2(6) 25_655 30_445 ?
Zn4 Sb1 Zn4 65.6(8) 25_655 35_645 ?
Zn2 Sb1 Zn3 63(4) 30_445 25_655 ?
Zn2 Sb1 Zn3 62(4) 30_445 4_545 ?
Zn2 Sb1 Zn3 89(4) 32 4_545 ?
Zn2 Sb1 Zn3 20(4) 30_445 30_445 ?
Zn2 Sb1 Zn3 63(4) 32 35_645 ?
Zn2 Sb1 Zn3 144(4) 30_445 35_645 ?
Zn2 Sb1 Zn3 20(4) 32 32 ?
Zn2 Sb1 Zn3 89(4) 30_445 3_665 ?
Zn2 Sb1 Zn3 164(4) 30_445 32 ?
Zn2 Sb1 Zn3 62(4) 32 3_665 ?
Zn2 Sb1 Zn3 144(4) 32 25_655 ?
Zn2 Sb1 Zn3 164(4) 32 30_445 ?
Zn2 Sb1 Zn4 126(4) 32 35_645 ?
Zn2 Sb1 Zn4 82(4) 30_445 35_645 ?
Zn2 Sb1 Zn4 82(4) 32 25_655 ?
Zn2 Sb1 Zn4 126(4) 30_445 25_655 ?
Zn2 Sb1 Zn2 150(7) 32 30_445 ?
Sb2 Sb2 Zn4 62.1(4) 16_544 2_655 ?
Sb2 Sb2 Zn4 62.1(4) 16_544 . ?
Sb2 Sb2 Zn4 60.0(4) 16_544 18_654 ?
Sb2 Sb2 Zn4 62.1(4) 16_544 3_665 ?
Sb2 Sb2 Zn4 60.0(4) 16_544 17_554 ?
Zn1 Sb2 Sb2 100.02(6) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.02(6) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.02(6) . 16_544 ?
Zn1 Sb2 Zn1 117.04(4) . 2_655 ?
Zn1 Sb2 Zn1 117.04(4) . 3_665 ?
Zn1 Sb2 Zn1 117.04(4) 3_665 2_655 ?
Zn3 Sb2 Sb2 101.0(5) . 16_544 ?
Zn3 Sb2 Sb2 101.0(5) 2_655 16_544 ?
Zn3 Sb2 Sb2 101.0(5) 3_665 16_544 ?
Zn3 Sb2 Zn3 116.5(3) . 2_655 ?
Zn3 Sb2 Zn3 116.5(3) 3_665 2_655 ?
Zn3 Sb2 Zn3 116.5(3) . 3_665 ?
Zn3 Sb2 Zn4 159.9(7) 3_665 2_655 ?
Zn3 Sb2 Zn4 104.5(6) . 18_654 ?
Zn3 Sb2 Zn4 45.1(7) . 17_554 ?
Zn3 Sb2 Zn4 60.8(6) 2_655 2_655 ?
Zn3 Sb2 Zn4 137.8(6) 2_655 18_654 ?
Zn3 Sb2 Zn4 104.5(6) 2_655 17_554 ?
Zn3 Sb2 Zn4 79.4(6) . 2_655 ?
Zn3 Sb2 Zn4 159.9(7) . 3_665 ?
Zn3 Sb2 Zn4 45.1(7) 3_665 18_654 ?
Zn3 Sb2 Zn4 60.8(6) 3_665 3_665 ?
Zn3 Sb2 Zn4 60.8(6) . . ?
Zn3 Sb2 Zn4 79.4(6) 2_655 3_665 ?
Zn3 Sb2 Zn4 137.8(6) 3_665 17_554 ?
Zn3 Sb2 Zn4 159.9(7) 2_655 . ?
Zn3 Sb2 Zn4 79.4(6) 3_665 . ?
Zn4 Sb2 Zn4 121.7(4) 2_655 18_654 ?
Zn4 Sb2 Zn4 45.4(7) 2_655 17_554 ?
Zn4 Sb2 Zn4 45.4(7) . 18_654 ?
Zn4 Sb2 Zn4 99.9(5) . 2_655 ?
Zn4 Sb2 Zn4 58.4(7) . 17_554 ?
Zn4 Sb2 Zn4 121.7(4) 3_665 17_554 ?
Zn4 Sb2 Zn4 99.9(5) 2_655 3_665 ?
Zn4 Sb2 Zn4 97.2(5) 18_654 17_554 ?
Zn4 Sb2 Zn4 99.9(5) . 3_665 ?
Zn4 Sb2 Zn4 58.4(7) 3_665 18_654 ?
Sb1 Zn1 Sb1 106.45(7) 33_545 . ?
Sb1 Zn1 Sb1 99.35(6) 33_545 25_655 ?
Sb1 Zn1 Sb1 121.28(7) 25_655 . ?
Sb1 Zn1 Zn1 117.05(10) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.28(8) . 33_545 ?
Sb2 Zn1 Sb1 114.89(9) . 25_655 ?
Sb2 Zn1 Sb1 92.15(6) . . ?
Sb2 Zn1 Zn1 117.80(11) . 25_655 ?
Zn1 Zn1 Sb1 60.40(7) 25_655 . ?
Zn1 Zn1 Sb1 60.88(8) 25_655 25_655 ?
Sb1 Zn3 Sb1 111.0(7) 2_655 25_655 ?
Sb1 Zn3 Sb1 98.8(6) 25_655 33_545 ?
Sb1 Zn3 Sb1 110.9(8) 2_655 33_545 ?
Sb1 Zn3 Sb2 97.4(7) 2_655 . ?
Sb1 Zn3 Zn4 112.3(7) 25_655 9_665 ?
Sb1 Zn3 Zn4 159.7(9) 2_655 25_655 ?
Sb1 Zn3 Zn4 56.9(6) 33_545 25_655 ?
Sb1 Zn3 Zn4 138.5(10) 2_655 . ?
Sb1 Zn3 Zn4 60.0(6) 25_655 25_655 ?
Sb1 Zn3 Zn4 56.8(6) 25_655 . ?
Sb1 Zn3 Zn4 57.6(5) 2_655 9_665 ?
Sb1 Zn3 Zn4 110.2(8) 33_545 . ?
Sb1 Zn3 Zn4 53.5(5) 33_545 9_665 ?
Sb2 Zn3 Sb1 122.5(8) . 33_545 ?
Sb2 Zn3 Sb1 116.6(8) . 25_655 ?
Sb2 Zn3 Zn4 102.9(7) . 25_655 ?
Sb2 Zn3 Zn4 130.6(9) . 9_665 ?
Sb2 Zn3 Zn4 64.2(6) . . ?
Zn3 Zn3 Sb1 67.3(4) 6_765 2_655 ?
Zn3 Zn3 Sb1 68.6(11) 6_765 33_545 ?
Zn3 Zn3 Sb1 68.8(10) 6_765 25_655 ?
Zn3 Zn3 Sb2 164.4(6) 6_765 . ?
Zn3 Zn3 Zn4 125.0(13) 6_765 . ?
Zn3 Zn3 Zn4 44.4(11) 6_765 9_665 ?
Zn3 Zn3 Zn4 92.5(5) 6_765 25_655 ?
Zn3 Zn3 Zn4 95.7(15) 6_765 17_554 ?
Zn3 Zn3 Zn2 91(3) 6_765 33_545 ?
Zn3 Zn3 Zn2 30(3) 6_765 6_765 ?
Zn4 Zn3 Sb1 70.6(8) 17_554 2_655 ?
Zn4 Zn3 Sb1 63.9(8) 17_554 25_655 ?
Zn4 Zn3 Sb1 160.6(11) 17_554 33_545 ?
Zn4 Zn3 Sb2 75.4(8) 17_554 . ?
Zn4 Zn3 Zn4 161.1(9) . 9_665 ?
Zn4 Zn3 Zn4 54.7(8) . 25_655 ?
Zn4 Zn3 Zn4 68.8(10) 17_554 . ?
Zn4 Zn3 Zn4 122.7(10) 17_554 9_665 ?
Zn4 Zn3 Zn4 115.1(12) 17_554 25_655 ?
Zn4 Zn3 Zn4 107.0(7) 25_655 9_665 ?
Zn4 Zn3 Zn2 101(3) 17_554 33_545 ?
Zn4 Zn3 Zn2 79(3) 17_554 6_765 ?
Zn2 Zn3 Sb1 82(3) 6_765 33_545 ?
Zn2 Zn3 Sb1 122(6) . 2_655 ?
Zn2 Zn3 Sb1 152(3) 33_545 25_655 ?
Zn2 Zn3 Sb1 39(3) 6_765 25_655 ?
Zn2 Zn3 Sb1 41(3) 33_545 2_655 ?
Zn2 Zn3 Sb1 85(2) 6_765 2_655 ?
Zn2 Zn3 Sb1 91(3) 33_545 33_545 ?
Zn2 Zn3 Sb1 114(5) . 25_655 ?
Zn2 Zn3 Sb1 29(5) . 33_545 ?
Zn2 Zn3 Sb2 151(3) 6_765 . ?
Zn2 Zn3 Sb2 94(5) . . ?
Zn2 Zn3 Sb2 78(3) 33_545 . ?
Zn2 Zn3 Zn3 97(5) . 6_765 ?
Zn2 Zn3 Zn4 142(3) 33_545 . ?
Zn2 Zn3 Zn4 165(6) . 17_554 ?
Zn2 Zn3 Zn4 72(6) . 9_665 ?
Zn2 Zn3 Zn4 97(6) . . ?
Zn2 Zn3 Zn4 143(3) 33_545 25_655 ?
Zn2 Zn3 Zn4 57(5) . 25_655 ?
Zn2 Zn3 Zn4 95(3) 6_765 . ?
Zn2 Zn3 Zn4 54(3) 33_545 9_665 ?
Zn2 Zn3 Zn4 74(3) 6_765 9_665 ?
Zn2 Zn3 Zn4 78(3) 6_765 25_655 ?
Zn2 Zn3 Zn2 109(6) . 6_765 ?
Zn2 Zn3 Zn2 87(5) . 33_545 ?
Zn2 Zn3 Zn2 118.5(17) 33_545 6_765 ?
Sb1 Zn4 Sb1 122.0(7) 25_655 . ?
Sb1 Zn4 Sb1 108.3(7) 25_655 15_654 ?
Sb1 Zn4 Sb1 94.5(6) 15_654 . ?
Sb1 Zn4 Sb2 111.2(7) 25_655 . ?
Sb1 Zn4 Sb2 125.1(6) . 16_544 ?
Sb1 Zn4 Sb2 86.3(6) 15_654 16_544 ?
Sb1 Zn4 Sb2 133.3(7) 15_654 . ?
Sb1 Zn4 Sb2 109.3(6) 25_655 16_544 ?
Sb1 Zn4 Sb2 85.0(5) . . ?
Sb1 Zn4 Zn3 167.9(9) 15_654 . ?
Sb1 Zn4 Zn3 60.2(6) 25_655 . ?
Sb1 Zn4 Zn4 65.8(7) 25_655 25_655 ?
Sb1 Zn4 Zn4 57.2(4) 25_655 17_554 ?
Sb1 Zn4 Zn4 127.2(12) 15_654 17_554 ?
Sb1 Zn4 Zn2 36(2) 25_655 14_644 ?
Sb1 Zn4 Zn2 73(2) 15_654 14_644 ?
Sb1 Zn4 Zn2 119(2) . 14_644 ?
Sb2 Zn4 Sb2 57.9(3) . 16_544 ?
Sb2 Zn4 Zn2 146(2) . 14_644 ?
Zn3 Zn4 Sb1 95.1(8) . . ?
Zn3 Zn4 Sb1 68.6(7) 17_554 25_655 ?
Zn3 Zn4 Sb1 156.1(10) 17_554 . ?
Zn3 Zn4 Sb1 61.6(7) 17_554 15_654 ?
Zn3 Zn4 Sb2 94.1(7) . 16_544 ?
Zn3 Zn4 Sb2 59.5(7) 17_554 16_544 ?
Zn3 Zn4 Sb2 112.2(9) 17_554 . ?
Zn3 Zn4 Sb2 55.0(5) . . ?
Zn3 Zn4 Zn3 108.3(10) 17_554 . ?
Zn3 Zn4 Zn4 128.7(13) 17_554 25_655 ?
Zn3 Zn4 Zn4 66.3(9) 17_554 17_554 ?
Zn3 Zn4 Zn4 106.3(15) 17_554 18_654 ?
Zn3 Zn4 Zn4 44.9(8) . 17_554 ?
Zn3 Zn4 Zn2 81(3) 17_554 25_655 ?
Zn3 Zn4 Zn2 56(3) 17_554 14_644 ?
Zn3 Zn4 Zn2 96(2) . 14_644 ?
Zn4 Zn4 Sb1 69.6(9) 18_654 15_654 ?
Zn4 Zn4 Sb1 56.2(7) 25_655 . ?
Zn4 Zn4 Sb1 113.1(10) 25_655 15_654 ?
Zn4 Zn4 Sb1 137.6(12) 17_554 . ?
Zn4 Zn4 Sb1 63.3(8) 18_654 . ?
Zn4 Zn4 Sb1 174.6(14) 18_654 25_655 ?
Zn4 Zn4 Sb2 160.5(12) 25_655 16_544 ?
Zn4 Zn4 Sb2 68.7(6) 18_654 . ?
Zn4 Zn4 Sb2 59.7(5) 17_554 16_544 ?
Zn4 Zn4 Sb2 61.9(5) 17_554 . ?
Zn4 Zn4 Sb2 65.9(6) 18_654 16_544 ?
Zn4 Zn4 Sb2 105.1(11) 25_655 . ?
Zn4 Zn4 Zn3 66.9(9) 25_655 . ?
Zn4 Zn4 Zn3 121.5(11) 18_654 . ?
Zn4 Zn4 Zn4 105.2(11) 25_655 17_554 ?
Zn4 Zn4 Zn4 119.75(17) 18_654 17_554 ?
Zn4 Zn4 Zn4 119.6(14) 18_654 25_655 ?
Zn4 Zn4 Zn2 85(2) 17_554 14_644 ?
Zn4 Zn4 Zn2 74(3) 25_655 14_644 ?
Zn4 Zn4 Zn2 92(2) 18_654 25_655 ?
Zn4 Zn4 Zn2 143(3) 18_654 14_644 ?
Zn2 Zn4 Sb1 78(3) 25_655 . ?
Zn2 Zn4 Sb1 88(2) 25_655 25_655 ?
Zn2 Zn4 Sb1 38(3) 25_655 15_654 ?
Zn2 Zn4 Sb2 124(3) 25_655 16_544 ?
Zn2 Zn4 Sb2 159(3) 25_655 . ?
Zn2 Zn4 Sb2 114(2) 14_644 16_544 ?
Zn2 Zn4 Zn3 138(3) 25_655 . ?
Zn2 Zn4 Zn4 139(3) 25_655 17_554 ?
Zn2 Zn4 Zn4 75(3) 25_655 25_655 ?
Zn2 Zn4 Zn2 55(3) 25_655 14_644 ?
Sb1 Zn2 Sb2 167(6) 33_545 . ?
Sb1 Zn2 Sb2 103(6) 33_545 31_655 ?
Sb1 Zn2 Zn3 78(4) 33_545 6_765 ?
Sb1 Zn2 Zn3 56(3) 33_545 35_645 ?
Sb1 Zn2 Zn3 77(5) 33_545 32 ?
Sb1 Zn2 Zn4 77(4) 33_545 25_655 ?
Sb1 Zn2 Zn4 62(3) 33_545 9_665 ?
Sb1 Zn2 Zn2 85(5) 33_545 6_765 ?
Sb1 Zn2 Zn2 112(8) 33_545 33_545 ?
Sb1 Zn2 Zn2 102(7) 33_545 32 ?
Sb2 Zn2 Sb2 66(2) . 31_655 ?
Sb2 Zn2 Zn3 117(4) . 35_645 ?
Sb2 Zn2 Zn2 108(6) . 6_765 ?
Zn3 Zn2 Sb1 131(8) . 33_545 ?
Zn3 Zn2 Sb2 62(5) . . ?
Zn3 Zn2 Sb2 55(2) 32 31_655 ?
Zn3 Zn2 Sb2 134(4) 6_765 31_655 ?
Zn3 Zn2 Sb2 92(3) 32 . ?
Zn3 Zn2 Sb2 115(6) . 31_655 ?
Zn3 Zn2 Sb2 113(4) 6_765 . ?
Zn3 Zn2 Sb2 95(3) 35_645 31_655 ?
Zn3 Zn2 Zn3 143(8) . 35_645 ?
Zn3 Zn2 Zn3 151(8) . 32 ?
Zn3 Zn2 Zn3 53(4) . 6_765 ?
Zn3 Zn2 Zn3 155(5) 32 6_765 ?
Zn3 Zn2 Zn3 40.0(19) 32 35_645 ?
Zn3 Zn2 Zn3 121(4) 6_765 35_645 ?
Zn3 Zn2 Zn4 121(5) 32 9_665 ?
Zn3 Zn2 Zn4 46(2) 6_765 9_665 ?
Zn3 Zn2 Zn4 84(5) . 9_665 ?
Zn3 Zn2 Zn4 99(7) . 25_655 ?
Zn3 Zn2 Zn4 78(3) 32 25_655 ?
Zn3 Zn2 Zn4 94(4) 6_765 25_655 ?
Zn3 Zn2 Zn2 117(6) 32 33_545 ?
Zn3 Zn2 Zn2 29(4) 32 32 ?
Zn3 Zn2 Zn2 123(9) . 32 ?
Zn3 Zn2 Zn2 75(5) 6_765 33_545 ?
Zn3 Zn2 Zn2 110(2) 35_645 6_765 ?
Zn3 Zn2 Zn2 48(5) . 6_765 ?
Zn3 Zn2 Zn2 64(6) . 33_545 ?
Zn3 Zn2 Zn2 150(3) 32 6_765 ?
Zn3 Zn2 Zn2 163(7) 6_765 32 ?
Zn3 Zn2 Zn2 22(2) 6_765 6_765 ?
Zn4 Zn2 Sb2 106(4) 25_655 . ?
Zn4 Zn2 Sb2 93(3) 9_665 31_655 ?
Zn4 Zn2 Sb2 131(4) 25_655 31_655 ?
Zn4 Zn2 Sb2 122(4) 9_665 . ?
Zn4 Zn2 Zn3 118(4) 9_665 35_645 ?
Zn4 Zn2 Zn3 43.7(19) 25_655 35_645 ?
Zn4 Zn2 Zn4 126(4) 25_655 9_665 ?
Zn4 Zn2 Zn2 163(9) 25_655 33_545 ?
Zn4 Zn2 Zn2 70(5) 25_655 32 ?
Zn4 Zn2 Zn2 68(3) 9_665 6_765 ?
Zn4 Zn2 Zn2 75(3) 25_655 6_765 ?
Zn2 Zn2 Sb2 68(3) 32 . ?
Zn2 Zn2 Sb2 62(3) 33_545 31_655 ?
Zn2 Zn2 Sb2 62(3) 32 31_655 ?
Zn2 Zn2 Sb2 154(2) 6_765 31_655 ?
Zn2 Zn2 Sb2 68(3) 33_545 . ?
Zn2 Zn2 Zn3 51(4) 32 35_645 ?
Zn2 Zn2 Zn3 153(8) 33_545 35_645 ?
Zn2 Zn2 Zn4 55(4) 33_545 9_665 ?
Zn2 Zn2 Zn4 149(9) 32 9_665 ?
Zn2 Zn2 Zn2 141(8) 32 6_765 ?
Zn2 Zn2 Zn2 92(4) 33_545 6_765 ?
Zn2 Zn2 Zn2 119(2) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -75(11) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 62(12) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb2 -121(3) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 61(7) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -162(3) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 136(14) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 101(3) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 176(10) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn3 123(15) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -68(3) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -23(12) 25_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 70(2) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -161(7) 2_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 -100(15) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -86(12) 33_545 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 -162(25) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 7(11) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn4 -31(4) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -155.9(18) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -81(10) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 107(3) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -18(6) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 45(9) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn2 23(3) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -21(12) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 132(7) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 161(3) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 98(12) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -96(4) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 42(4) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 -153(17) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn2 -90(6) 25_655 . . 32 ?
Sb2 Zn3 Zn2 Sb1 -176(10) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb2 -41(5) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 -168.8(17) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn3 21(16) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 98(9) . . . 35_645 ?
Sb2 Zn3 Zn2 Zn4 103(3) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 -131.6(15) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn2 163(4) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn2 -78(3) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn2 31(7) . . . 32 ?
Zn3 Zn3 Zn2 Sb1 -7(11) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 128(4) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Sb2 168.8(17) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn3 -93(10) 6_765 . . 35_645 ?
Zn3 Zn3 Zn2 Zn3 -170(15) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 37(2) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn4 -88(4) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn2 -160(6) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn2 91(2) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 -28(3) 6_765 . . 6_765 ?
Zn4 Zn3 Zn2 Sb1 -45(9) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 141(13) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 81(10) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 119(10) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 -144(8) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 131.6(15) 9_665 . . . ?
Zn4 Zn3 Zn2 Sb2 -83(21) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -105(5) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 91(5) 9_665 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -64.5(9) . . . . ?
Zn4 Zn3 Zn2 Sb2 -103(3) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -43(19) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn3 -82(16) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 -37(2) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 34(10) . . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 153(17) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn3 88(4) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 149(20) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -5(6) 25_655 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 -21(34) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 126.8(17) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 55(25) 17_554 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 -43(16) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 -130(10) 9_665 . . 35_645 ?
Zn4 Zn3 Zn2 Zn4 60(21) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -174(18) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 163.9(12) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 125(4) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -125(4) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 39(4) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn2 -33(7) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 -142(3) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 120(22) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -121(22) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -12(25) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -72(8) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 54(4) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 60(4) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 163(8) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -65(4) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 179(4) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 98(4) . . . 6_765 ?
Zn2 Zn3 Zn2 Sb1 -98(12) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 21(12) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 -163(4) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 37(5) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 78(3) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 157(5) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Zn3 -65(10) 6_765 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 99(13) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -141(14) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -91(2) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 28(3) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 176(9) 33_545 . . 35_645 ?
Zn2 Zn3 Zn2 Zn4 -54(4) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -179(4) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -60(4) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 65(4) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn2 -132(6) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 119(2) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 109(5) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn2 -119(2) 33_545 . . 6_765 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P7
_database_code_depnum_ccdc_archive 'CCDC 1486280'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.48'
_chemical_formula_sum            'Sb30 Zn38.48'
_chemical_formula_weight         6168.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.7293(14)
_cell_length_b                   11.7293(14)
_cell_length_c                   12.029(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1433.2(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    790
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       7020000(110000)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      4.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.570
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1347 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7432.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2685
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1463
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.816
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3156
_diffrn_reflns_point_group_measured_fraction_full 0.816
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.600
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                193
_reflns_number_total             275
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.378
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         275
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn4) = Uiso(Zn2) = Uiso(Zn3)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63882(15) 0.0000 0.2500 0.0246(6) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19863(19) 0.0184(6) Uani 1 3 d S T P . .
Zn1 Zn 0.8333(2) 0.2548(2) 0.2349(3) 0.0266(9) Uani 0.890(7) 1 d . . . A 1
Zn3 Zn 0.904(2) 0.395(2) 0.239(3) 0.018(5) Uiso 0.075(4) 1 d . . . A 2
Zn4 Zn 0.780(2) 0.198(2) 0.086(2) 0.018(5) Uiso 0.080(5) 1 d . . . A 2
Zn2 Zn 0.926(7) 0.364(7) 0.353(8) 0.018(5) Uiso 0.024(5) 1 d . . . A 2


_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 Zn1 2.611(3) 30_445 ?
Sb1 Zn1 2.611(3) 32 ?
Sb1 Zn3 2.67(3) 32 ?
Sb1 Zn3 2.50(2) 3_665 ?
Sb1 Zn3 2.50(2) 4_545 ?
Sb1 Zn3 2.67(3) 30_445 ?
Sb1 Zn4 2.52(2) 25_655 ?
Sb1 Zn4 2.52(2) 35_645 ?
Sb1 Zn4 2.67(3) 18_654 ?
Sb1 Zn4 2.67(3) 8_545 ?
Sb1 Zn2 1.31(8) 32 ?
Sb1 Zn2 1.31(8) 30_445 ?
Sb2 Sb2 2.774(5) 16_544 ?
Sb2 Zn1 2.581(2) . ?
Sb2 Zn1 2.581(2) 2_655 ?
Sb2 Zn1 2.581(2) 3_665 ?
Sb2 Zn3 2.55(3) . ?
Sb2 Zn3 2.55(3) 3_665 ?
Sb2 Zn3 2.55(3) 2_655 ?
Sb2 Zn4 2.87(2) . ?
Sb2 Zn4 2.90(2) 16_544 ?
Sb2 Zn4 2.90(2) 17_554 ?
Sb2 Zn4 2.87(2) 2_655 ?
Sb2 Zn4 2.87(2) 3_665 ?
Zn1 Sb1 2.698(3) 25_655 ?
Zn1 Sb1 2.611(3) 33_545 ?
Zn1 Zn1 2.640(5) 25_655 ?
Zn3 Sb1 2.67(3) 33_545 ?
Zn3 Sb1 2.68(3) 25_655 ?
Zn3 Sb1 2.50(2) 2_655 ?
Zn3 Zn3 1.96(5) 6_765 ?
Zn3 Zn4 2.07(4) 17_554 ?
Zn3 Zn4 2.96(3) 25_655 ?
Zn3 Zn4 2.74(4) . ?
Zn3 Zn4 2.95(4) 9_665 ?
Zn3 Zn2 2.11(8) 6_765 ?
Zn3 Zn2 1.47(10) . ?
Zn3 Zn2 2.53(8) 33_545 ?
Zn4 Sb1 2.52(2) 25_655 ?
Zn4 Sb1 2.67(3) 15_654 ?
Zn4 Sb2 2.90(2) 16_544 ?
Zn4 Zn3 2.07(4) 17_554 ?
Zn4 Zn4 2.61(5) 25_655 ?
Zn4 Zn4 2.30(4) 18_654 ?
Zn4 Zn4 2.74(4) 17_554 ?
Zn4 Zn2 2.79(9) 25_655 ?
Zn4 Zn2 2.22(8) 14_644 ?
Zn2 Sb1 3.15(8) 2_655 ?
Zn2 Sb1 1.31(8) 33_545 ?
Zn2 Zn3 2.11(8) 6_765 ?
Zn2 Zn3 2.53(8) 32 ?
Zn2 Zn4 2.22(8) 9_665 ?
Zn2 Zn4 2.79(9) 25_655 ?
Zn2 Zn4 2.94(10) 33_545 ?
Zn2 Zn2 2.92(8) 33_545 ?
Zn2 Zn2 2.92(8) 32 ?
Zn2 Zn2 2.89(19) 6_765 ?
Zn2 Zn2 2.62(16) 10_545 ?

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
Zn1 Sb1 Zn1 129.60(13) 32 30_445 ?
Zn3 Sb1 Zn3 103.6(9) 3_665 30_445 ?
Zn3 Sb1 Zn3 46.2(12) 4_545 3_665 ?
Zn3 Sb1 Zn3 103.6(9) 4_545 32 ?
Zn3 Sb1 Zn3 174.5(10) 30_445 32 ?
Zn3 Sb1 Zn3 81.6(11) 4_545 30_445 ?
Zn3 Sb1 Zn3 81.6(11) 3_665 32 ?
Zn3 Sb1 Zn4 169.7(8) 4_545 25_655 ?
Zn3 Sb1 Zn4 69.4(9) 3_665 8_545 ?
Zn3 Sb1 Zn4 116.3(8) 32 18_654 ?
Zn3 Sb1 Zn4 67.2(8) 32 8_545 ?
Zn3 Sb1 Zn4 169.7(8) 3_665 35_645 ?
Zn3 Sb1 Zn4 124.0(8) 3_665 25_655 ?
Zn3 Sb1 Zn4 47.0(10) 4_545 8_545 ?
Zn3 Sb1 Zn4 69.4(9) 4_545 18_654 ?
Zn3 Sb1 Zn4 116.3(8) 30_445 8_545 ?
Zn3 Sb1 Zn4 47.0(10) 3_665 18_654 ?
Zn3 Sb1 Zn4 67.2(8) 30_445 18_654 ?
Zn3 Sb1 Zn4 124.0(8) 4_545 35_645 ?
Zn4 Sb1 Zn3 106.0(8) 25_655 30_445 ?
Zn4 Sb1 Zn3 69.1(8) 25_655 32 ?
Zn4 Sb1 Zn3 69.1(8) 35_645 30_445 ?
Zn4 Sb1 Zn3 106.0(8) 35_645 32 ?
Zn4 Sb1 Zn4 106.6(8) 35_645 8_545 ?
Zn4 Sb1 Zn4 65.9(10) 25_655 35_645 ?
Zn4 Sb1 Zn4 131.0(5) 25_655 8_545 ?
Zn4 Sb1 Zn4 131.0(5) 35_645 18_654 ?
Zn4 Sb1 Zn4 111.7(11) 18_654 8_545 ?
Zn4 Sb1 Zn4 106.6(8) 25_655 18_654 ?
Zn2 Sb1 Zn3 109(3) 32 4_545 ?
Zn2 Sb1 Zn3 76(3) 30_445 4_545 ?
Zn2 Sb1 Zn3 162(4) 32 30_445 ?
Zn2 Sb1 Zn3 109(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 17(4) 32 32 ?
Zn2 Sb1 Zn3 76(3) 32 3_665 ?
Zn2 Sb1 Zn3 162(4) 30_445 32 ?
Zn2 Sb1 Zn3 17(4) 30_445 30_445 ?
Zn2 Sb1 Zn4 61(4) 32 25_655 ?
Zn2 Sb1 Zn4 102(4) 30_445 8_545 ?
Zn2 Sb1 Zn4 61(4) 30_445 35_645 ?
Zn2 Sb1 Zn4 113(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 102(4) 32 18_654 ?
Zn2 Sb1 Zn4 113(3) 32 35_645 ?
Zn2 Sb1 Zn4 81(4) 32 8_545 ?
Zn2 Sb1 Zn4 81(4) 30_445 18_654 ?
Zn2 Sb1 Zn2 174(6) 30_445 32 ?
Sb2 Sb2 Zn4 61.8(6) 16_544 . ?
Sb2 Sb2 Zn4 60.7(5) 16_544 17_554 ?
Sb2 Sb2 Zn4 61.8(6) 16_544 2_655 ?
Sb2 Sb2 Zn4 61.8(6) 16_544 3_665 ?
Sb2 Sb2 Zn4 60.7(5) 16_544 16_544 ?
Zn1 Sb2 Sb2 99.73(9) 3_665 16_544 ?
Zn1 Sb2 Sb2 99.73(9) 2_655 16_544 ?
Zn1 Sb2 Sb2 99.73(9) . 16_544 ?
Zn1 Sb2 Zn1 117.20(5) 3_665 2_655 ?
Zn1 Sb2 Zn1 117.20(5) . 2_655 ?
Zn1 Sb2 Zn1 117.20(5) . 3_665 ?
Zn3 Sb2 Sb2 101.0(8) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.0(8) . 16_544 ?
Zn3 Sb2 Sb2 101.0(8) 2_655 16_544 ?
Zn3 Sb2 Zn3 116.4(5) 3_665 2_655 ?
Zn3 Sb2 Zn3 116.4(5) . 2_655 ?
Zn3 Sb2 Zn3 116.4(5) . 3_665 ?
Zn3 Sb2 Zn4 60.4(8) 2_655 2_655 ?
Zn3 Sb2 Zn4 80.3(8) . 2_655 ?
Zn3 Sb2 Zn4 60.4(8) . . ?
Zn3 Sb2 Zn4 159.1(9) 2_655 . ?
Zn3 Sb2 Zn4 137.2(8) 3_665 17_554 ?
Zn3 Sb2 Zn4 159.1(9) . 3_665 ?
Zn3 Sb2 Zn4 44.0(9) 2_655 16_544 ?
Zn3 Sb2 Zn4 60.4(8) 3_665 3_665 ?
Zn3 Sb2 Zn4 44.0(9) . 17_554 ?
Zn3 Sb2 Zn4 80.3(8) 2_655 3_665 ?
Zn3 Sb2 Zn4 105.4(7) 2_655 17_554 ?
Zn3 Sb2 Zn4 80.3(8) 3_665 . ?
Zn3 Sb2 Zn4 159.1(9) 3_665 2_655 ?
Zn3 Sb2 Zn4 137.2(8) . 16_544 ?
Zn3 Sb2 Zn4 105.4(7) 3_665 16_544 ?
Zn4 Sb2 Zn4 47.1(9) 3_665 16_544 ?
Zn4 Sb2 Zn4 56.9(9) 2_655 16_544 ?
Zn4 Sb2 Zn4 47.1(9) 2_655 17_554 ?
Zn4 Sb2 Zn4 99.5(7) . 2_655 ?
Zn4 Sb2 Zn4 122.2(4) . 16_544 ?
Zn4 Sb2 Zn4 98.1(7) 16_544 17_554 ?
Zn4 Sb2 Zn4 122.2(4) 3_665 17_554 ?
Zn4 Sb2 Zn4 99.5(7) . 3_665 ?
Zn4 Sb2 Zn4 99.5(7) 2_655 3_665 ?
Zn4 Sb2 Zn4 56.9(9) . 17_554 ?
Sb1 Zn1 Sb1 106.27(10) 33_545 . ?
Sb1 Zn1 Sb1 99.40(8) 33_545 25_655 ?
Sb1 Zn1 Sb1 121.58(9) 25_655 . ?
Sb1 Zn1 Zn1 117.04(13) 33_545 25_655 ?
Sb2 Zn1 Sb1 123.89(11) . 33_545 ?
Sb2 Zn1 Sb1 115.22(12) . 25_655 ?
Sb2 Zn1 Sb1 92.00(8) . . ?
Sb2 Zn1 Zn1 118.12(16) . 25_655 ?
Zn1 Zn1 Sb1 60.53(9) 25_655 . ?
Zn1 Zn1 Sb1 61.04(11) 25_655 25_655 ?
Sb1 Zn3 Sb1 110.9(11) 2_655 33_545 ?
Sb1 Zn3 Sb1 98.3(8) 33_545 25_655 ?
Sb1 Zn3 Sb1 110.6(10) 2_655 25_655 ?
Sb1 Zn3 Sb2 97.9(8) 2_655 . ?
Sb1 Zn3 Zn4 138.2(15) 2_655 . ?
Sb1 Zn3 Zn4 111.6(9) 25_655 9_665 ?
Sb1 Zn3 Zn4 56.4(7) 33_545 25_655 ?
Sb1 Zn3 Zn4 110.1(10) 33_545 . ?
Sb1 Zn3 Zn4 160.0(11) 2_655 25_655 ?
Sb1 Zn3 Zn4 55.4(8) 25_655 . ?
Sb1 Zn3 Zn4 60.8(7) 25_655 25_655 ?
Sb1 Zn3 Zn4 53.1(8) 33_545 9_665 ?
Sb1 Zn3 Zn4 58.1(7) 2_655 9_665 ?
Sb1 Zn3 Zn2 30.2(18) 2_655 33_545 ?
Sb2 Zn3 Sb1 122.6(11) . 33_545 ?
Sb2 Zn3 Sb1 116.8(12) . 25_655 ?
Sb2 Zn3 Zn4 102.1(9) . 25_655 ?
Sb2 Zn3 Zn4 131.2(12) . 9_665 ?
Sb2 Zn3 Zn4 65.5(8) . . ?
Zn3 Zn3 Sb1 68.8(16) 6_765 33_545 ?
Zn3 Zn3 Sb1 66.9(6) 6_765 2_655 ?
Zn3 Zn3 Sb1 68.3(14) 6_765 25_655 ?
Zn3 Zn3 Sb2 164.4(8) 6_765 . ?
Zn3 Zn3 Zn4 44.4(16) 6_765 9_665 ?
Zn3 Zn3 Zn4 94(2) 6_765 17_554 ?
Zn3 Zn3 Zn4 93.2(6) 6_765 25_655 ?
Zn3 Zn3 Zn4 123.2(18) 6_765 . ?
Zn3 Zn3 Zn2 89(2) 6_765 33_545 ?
Zn3 Zn3 Zn2 42(3) 6_765 6_765 ?
Zn4 Zn3 Sb1 62.6(10) 17_554 25_655 ?
Zn4 Zn3 Sb1 158.8(14) 17_554 33_545 ?
Zn4 Zn3 Sb1 71.0(10) 17_554 2_655 ?
Zn4 Zn3 Sb2 76.9(11) 17_554 . ?
Zn4 Zn3 Zn4 54.5(10) . 25_655 ?
Zn4 Zn3 Zn4 114.7(16) 17_554 25_655 ?
Zn4 Zn3 Zn4 106.4(10) 9_665 25_655 ?
Zn4 Zn3 Zn4 68.0(13) 17_554 . ?
Zn4 Zn3 Zn4 159.7(12) . 9_665 ?
Zn4 Zn3 Zn4 122.7(14) 17_554 9_665 ?
Zn4 Zn3 Zn2 64(3) 17_554 6_765 ?
Zn4 Zn3 Zn2 88(3) 17_554 33_545 ?
Zn2 Zn3 Sb1 86(2) 6_765 2_655 ?
Zn2 Zn3 Sb1 29(2) 6_765 25_655 ?
Zn2 Zn3 Sb1 15(3) . 33_545 ?
Zn2 Zn3 Sb1 95(3) 6_765 33_545 ?
Zn2 Zn3 Sb1 103(3) 33_545 33_545 ?
Zn2 Zn3 Sb1 102(3) . 2_655 ?
Zn2 Zn3 Sb1 113(3) . 25_655 ?
Zn2 Zn3 Sb1 140(2) 33_545 25_655 ?
Zn2 Zn3 Sb2 114(3) . . ?
Zn2 Zn3 Sb2 77.9(19) 33_545 . ?
Zn2 Zn3 Sb2 137(3) 6_765 . ?
Zn2 Zn3 Zn3 74(3) . 6_765 ?
Zn2 Zn3 Zn4 140(2) 33_545 . ?
Zn2 Zn3 Zn4 69(3) . 25_655 ?
Zn2 Zn3 Zn4 168(3) . 17_554 ?
Zn2 Zn3 Zn4 157(3) 33_545 25_655 ?
Zn2 Zn3 Zn4 84(3) 6_765 . ?
Zn2 Zn3 Zn4 47(3) . 9_665 ?
Zn2 Zn3 Zn4 61(2) 33_545 9_665 ?
Zn2 Zn3 Zn4 120(3) . . ?
Zn2 Zn3 Zn4 80(2) 6_765 25_655 ?
Zn2 Zn3 Zn4 87(3) 6_765 9_665 ?
Zn2 Zn3 Zn2 107(5) . 6_765 ?
Zn2 Zn3 Zn2 115.8(14) 6_765 33_545 ?
Zn2 Zn3 Zn2 89(3) . 33_545 ?
Sb1 Zn4 Sb1 94.0(7) 15_654 . ?
Sb1 Zn4 Sb1 110.1(9) 25_655 15_654 ?
Sb1 Zn4 Sb1 122.4(10) 25_655 . ?
Sb1 Zn4 Sb2 86.2(8) 15_654 16_544 ?
Sb1 Zn4 Sb2 110.5(9) 25_655 16_544 ?
Sb1 Zn4 Sb2 83.3(7) . . ?
Sb1 Zn4 Sb2 111.5(8) 25_655 . ?
Sb1 Zn4 Sb2 132.0(8) 15_654 . ?
Sb1 Zn4 Sb2 123.0(8) . 16_544 ?
Sb1 Zn4 Zn3 61.1(8) 25_655 . ?
Sb1 Zn4 Zn3 170.6(12) 15_654 . ?
Sb1 Zn4 Zn4 67.8(9) 25_655 25_655 ?
Sb1 Zn4 Zn4 129.1(17) 15_654 17_554 ?
Sb1 Zn4 Zn4 57.0(5) 25_655 17_554 ?
Sb1 Zn4 Zn2 100.5(17) 25_655 25_655 ?
Sb1 Zn4 Zn2 27.7(19) 15_654 25_655 ?
Sb2 Zn4 Sb2 57.5(4) . 16_544 ?
Zn3 Zn4 Sb1 70.7(10) 17_554 25_655 ?
Zn3 Zn4 Sb1 93.9(11) . . ?
Zn3 Zn4 Sb1 62.0(10) 17_554 15_654 ?
Zn3 Zn4 Sb1 156.0(13) 17_554 . ?
Zn3 Zn4 Sb2 59.1(9) 17_554 16_544 ?
Zn3 Zn4 Sb2 54.1(7) . . ?
Zn3 Zn4 Sb2 111.9(12) 17_554 . ?
Zn3 Zn4 Sb2 93.7(9) . 16_544 ?
Zn3 Zn4 Zn3 110.0(13) 17_554 . ?
Zn3 Zn4 Zn4 44.3(10) . 17_554 ?
Zn3 Zn4 Zn4 133.0(16) 17_554 25_655 ?
Zn3 Zn4 Zn4 67.7(13) 17_554 17_554 ?
Zn3 Zn4 Zn4 106.4(19) 17_554 18_654 ?
Zn3 Zn4 Zn2 80(2) 17_554 25_655 ?
Zn3 Zn4 Zn2 151.6(19) . 25_655 ?
Zn3 Zn4 Zn2 59(3) 17_554 14_644 ?
Zn4 Zn4 Sb1 54.6(9) 25_655 . ?
Zn4 Zn4 Sb1 114.1(12) 25_655 15_654 ?
Zn4 Zn4 Sb1 176.3(14) 18_654 25_655 ?
Zn4 Zn4 Sb1 61.2(10) 18_654 . ?
Zn4 Zn4 Sb1 135.9(16) 17_554 . ?
Zn4 Zn4 Sb1 69.8(11) 18_654 15_654 ?
Zn4 Zn4 Sb2 67.1(8) 18_654 . ?
Zn4 Zn4 Sb2 159.3(16) 25_655 16_544 ?
Zn4 Zn4 Sb2 65.8(8) 18_654 16_544 ?
Zn4 Zn4 Sb2 103.0(15) 25_655 . ?
Zn4 Zn4 Sb2 61.0(7) 17_554 16_544 ?
Zn4 Zn4 Sb2 62.1(7) 17_554 . ?
Zn4 Zn4 Zn3 118.6(15) 18_654 . ?
Zn4 Zn4 Zn3 67.0(12) 25_655 . ?
Zn4 Zn4 Zn4 115.7(19) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.95(11) 18_654 17_554 ?
Zn4 Zn4 Zn4 105.2(15) 25_655 17_554 ?
Zn4 Zn4 Zn2 81.1(17) 18_654 25_655 ?
Zn4 Zn4 Zn2 145(2) 17_554 25_655 ?
Zn4 Zn4 Zn2 86(2) 25_655 25_655 ?
Zn2 Zn4 Sb1 120(2) 14_644 . ?
Zn2 Zn4 Sb1 31(2) 14_644 25_655 ?
Zn2 Zn4 Sb1 79(2) 14_644 15_654 ?
Zn2 Zn4 Sb1 77.4(19) 25_655 . ?
Zn2 Zn4 Sb2 147.9(18) 25_655 . ?
Zn2 Zn4 Sb2 142(2) 14_644 . ?
Zn2 Zn4 Sb2 114(2) 25_655 16_544 ?
Zn2 Zn4 Sb2 116(2) 14_644 16_544 ?
Zn2 Zn4 Zn3 92(2) 14_644 . ?
Zn2 Zn4 Zn4 149(3) 14_644 18_654 ?
Zn2 Zn4 Zn4 81.5(19) 14_644 17_554 ?
Zn2 Zn4 Zn4 74(3) 14_644 25_655 ?
Zn2 Zn4 Zn2 70(3) 14_644 25_655 ?
Sb1 Zn2 Sb1 142(5) 33_545 2_655 ?
Sb1 Zn2 Zn3 73(3) 33_545 32 ?
Sb1 Zn2 Zn3 148(7) 33_545 . ?
Sb1 Zn2 Zn3 101(4) 33_545 6_765 ?
Sb1 Zn2 Zn4 71(3) 33_545 25_655 ?
Sb1 Zn2 Zn4 87(4) 33_545 9_665 ?
Sb1 Zn2 Zn4 74(4) 33_545 33_545 ?
Sb1 Zn2 Zn2 3(3) 33_545 10_545 ?
Sb1 Zn2 Zn2 87(4) 33_545 32 ?
Sb1 Zn2 Zn2 108(4) 33_545 6_765 ?
Sb1 Zn2 Zn2 148(7) 33_545 33_545 ?
Zn3 Zn2 Sb1 140(3) 32 2_655 ?
Zn3 Zn2 Sb1 51(2) . 2_655 ?
Zn3 Zn2 Sb1 52.3(18) 6_765 2_655 ?
Zn3 Zn2 Zn3 64(4) . 6_765 ?
Zn3 Zn2 Zn3 112(4) . 32 ?
Zn3 Zn2 Zn3 162(5) 6_765 32 ?
Zn3 Zn2 Zn4 95(3) 6_765 25_655 ?
Zn3 Zn2 Zn4 67(2) 32 25_655 ?
Zn3 Zn2 Zn4 82(4) . 25_655 ?
Zn3 Zn2 Zn4 138(4) . 33_545 ?
Zn3 Zn2 Zn4 57(2) 6_765 9_665 ?
Zn3 Zn2 Zn4 116(4) 6_765 33_545 ?
Zn3 Zn2 Zn4 79(3) 32 33_545 ?
Zn3 Zn2 Zn4 104(4) . 9_665 ?
Zn3 Zn2 Zn2 147(7) . 10_545 ?
Zn3 Zn2 Zn2 77(4) 6_765 33_545 ?
Zn3 Zn2 Zn2 136(4) 32 6_765 ?
Zn3 Zn2 Zn2 86(5) . 32 ?
Zn3 Zn2 Zn2 76(2) 32 10_545 ?
Zn3 Zn2 Zn2 135(6) 6_765 32 ?
Zn3 Zn2 Zn2 60(3) . 33_545 ?
Zn3 Zn2 Zn2 30.2(19) 32 32 ?
Zn3 Zn2 Zn2 98(3) 6_765 10_545 ?
Zn3 Zn2 Zn2 44(3) . 6_765 ?
Zn3 Zn2 Zn2 29.1(19) 6_765 6_765 ?
Zn3 Zn2 Zn2 117(2) 32 33_545 ?
Zn4 Zn2 Sb1 56.6(17) 9_665 2_655 ?
Zn4 Zn2 Sb1 130(4) 25_655 2_655 ?
Zn4 Zn2 Sb1 94(2) 33_545 2_655 ?
Zn4 Zn2 Zn3 138(5) 9_665 32 ?
Zn4 Zn2 Zn4 59(2) 9_665 33_545 ?
Zn4 Zn2 Zn4 141(3) 9_665 25_655 ?
Zn4 Zn2 Zn4 137(3) 25_655 33_545 ?
Zn4 Zn2 Zn2 72(2) 25_655 6_765 ?
Zn4 Zn2 Zn2 168(6) 9_665 32 ?
Zn4 Zn2 Zn2 64(3) 9_665 33_545 ?
Zn4 Zn2 Zn2 86(3) 9_665 6_765 ?
Zn4 Zn2 Zn2 84(3) 9_665 10_545 ?
Zn4 Zn2 Zn2 46(3) 25_655 32 ?
Zn4 Zn2 Zn2 141(5) 25_655 33_545 ?
Zn2 Zn2 Sb1 130(4) 32 2_655 ?
Zn2 Zn2 Sb1 25(2) 33_545 2_655 ?
Zn2 Zn2 Sb1 62.6(17) 6_765 2_655 ?
Zn2 Zn2 Sb1 139.1(16) 10_545 2_655 ?
Zn2 Zn2 Zn4 73(3) 10_545 25_655 ?
Zn2 Zn2 Zn4 145(4) 6_765 33_545 ?
Zn2 Zn2 Zn4 109(4) 32 33_545 ?
Zn2 Zn2 Zn4 78(4) 33_545 33_545 ?
Zn2 Zn2 Zn4 73(4) 10_545 33_545 ?
Zn2 Zn2 Zn2 106(6) 6_765 32 ?
Zn2 Zn2 Zn2 117(2) 33_545 32 ?
Zn2 Zn2 Zn2 146(6) 10_545 33_545 ?
Zn2 Zn2 Zn2 85(4) 6_765 33_545 ?
Zn2 Zn2 Zn2 90(2) 10_545 32 ?
Zn2 Zn2 Zn2 107(3) 10_545 6_765 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -128(10) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 128(10) 33_545 . . 2_655 ?
Sb1 Zn3 Zn2 Sb1 -9(12) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 119(2) 25_655 . . 2_655 ?
Sb1 Zn3 Zn2 Zn3 -94(12) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -61.6(17) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -103(4) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 67(10) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 57(2) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 138(3) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn4 98(3) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 167(16) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn4 -21(4) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -33(10) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 157(4) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn4 -43(2) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 108(12) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 39(6) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn4 -161.4(12) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn2 -123(5) 2_655 . . 10_545 ?
Sb1 Zn3 Zn2 Zn2 153(2) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 156(11) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 6(6) 33_545 . . 10_545 ?
Sb1 Zn3 Zn2 Zn2 -88.4(16) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 -4(6) 25_655 . . 10_545 ?
Sb1 Zn3 Zn2 Zn2 147(3) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 39(12) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 -79(12) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn2 30(3) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 27.8(14) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -89(3) 2_655 . . 6_765 ?
Sb2 Zn3 Zn2 Sb1 -104(2) . . . 2_655 ?
Sb2 Zn3 Zn2 Sb1 127(10) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn3 33(5) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -165.9(13) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn4 -66(6) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn4 94(2) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 -125(2) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn2 133(4) . . . 10_545 ?
Sb2 Zn3 Zn2 Zn2 167(4) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn2 -76(3) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn2 49(3) . . . 32 ?
Zn3 Zn3 Zn2 Sb1 61.6(17) 6_765 . . 2_655 ?
Zn3 Zn3 Zn2 Sb1 -67(10) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn3 -161(4) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 100(6) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn4 41(2) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn4 -99.8(18) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn2 89(2) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 -61(4) 6_765 . . 10_545 ?
Zn3 Zn3 Zn2 Zn2 -146(3) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn2 -27(4) 6_765 . . 6_765 ?
Zn4 Zn3 Zn2 Sb1 51(17) 17_554 . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 161.4(12) 25_655 . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 53(12) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -77(23) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -108(12) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 21(4) 9_665 . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 33(10) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -179(3) . . . 2_655 ?
Zn4 Zn3 Zn2 Zn3 -41(5) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 -61(3) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 -10(19) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 158(6) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn3 99.8(18) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -41(2) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -171(15) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 120(2) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn4 31(20) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 141(4) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -140(4) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn4 -110(18) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 90(19) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn4 59(5) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Zn4 -160(6) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn4 160.7(18) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 20(3) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -141(4) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Zn2 -151(4) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 92(4) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -156(17) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -46(2) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 39(4) 25_655 . . 10_545 ?
Zn4 Zn3 Zn2 Zn2 48(4) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 79(17) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -170.8(16) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 59(6) . . . 10_545 ?
Zn4 Zn3 Zn2 Zn2 -38(16) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -26(3) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 -71(20) 17_554 . . 10_545 ?
Zn4 Zn3 Zn2 Zn2 173(4) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -102(6) 9_665 . . 10_545 ?
Zn4 Zn3 Zn2 Zn2 -69(5) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 72(3) 25_655 . . 6_765 ?
Zn2 Zn3 Zn2 Sb1 -27.8(13) 33_545 . . 2_655 ?
Zn2 Zn3 Zn2 Sb1 -39(12) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -156(11) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 89(3) 6_765 . . 2_655 ?
Zn2 Zn3 Zn2 Zn3 27(4) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -133(2) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 110(2) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -89(2) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn4 -72(3) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 69(5) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 128(6) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn4 -48(4) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 11(6) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Zn4 170.8(16) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn2 -118(3) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 116.9(18) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 -34(7) 6_765 . . 10_545 ?
Zn2 Zn3 Zn2 Zn2 -150(5) 33_545 . . 10_545 ?
Zn2 Zn3 Zn2 Zn2 -116.9(18) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn2 125(2) 33_545 . . 32 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P8
_database_code_depnum_ccdc_archive 'CCDC 1486281'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.47'
_chemical_formula_sum            'Sb30 Zn38.48'
_chemical_formula_weight         6168.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.6998(12)
_cell_length_b                   11.6998(12)
_cell_length_c                   12.005(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1423.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    917
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       7590000(120000)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      4.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.680
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8467.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2685
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4013
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.483
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                234
_reflns_number_total             285
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+116.4862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63832(12) 0.0000 0.2500 0.0240(5) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19838(15) 0.0178(5) Uani 1 3 d S T P . .
Zn1 Zn 0.83376(19) 0.25522(19) 0.2351(2) 0.0274(7) Uani 0.893(7) 1 d . . . A 1
Zn3 Zn 0.906(2) 0.3951(19) 0.239(2) 0.022(4) Uiso 0.080(4) 1 d . . . A 2
Zn4 Zn 0.7753(18) 0.1975(19) 0.0866(19) 0.022(4) Uiso 0.084(4) 1 d . . . A 2
Zn2 Zn 0.868(13) 0.330(14) 0.317(14) 0.022(4) Uiso 0.012(4) 1 d . . . A 2


_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 Zn1 2.598(2) 32 ?
Sb1 Zn1 2.598(2) 30_445 ?
Sb1 Zn3 2.66(2) 35_645 ?
Sb1 Zn3 2.66(2) 32 ?
Sb1 Zn3 2.66(2) 30_445 ?
Sb1 Zn3 2.66(2) 25_655 ?
Sb1 Zn3 2.49(2) 3_665 ?
Sb1 Zn3 2.49(2) 4_545 ?
Sb1 Zn4 2.566(19) 25_655 ?
Sb1 Zn4 2.567(19) 35_645 ?
Sb1 Zn2 1.83(15) 30_445 ?
Sb1 Zn2 1.83(15) 32 ?
Sb2 Sb2 2.762(4) 16_544 ?
Sb2 Zn1 2.5764(19) . ?
Sb2 Zn1 2.5764(19) 3_665 ?
Sb2 Zn1 2.5764(19) 2_655 ?
Sb2 Zn3 2.56(2) 2_655 ?
Sb2 Zn3 2.56(2) . ?
Sb2 Zn3 2.56(2) 3_665 ?
Sb2 Zn4 2.822(19) 2_655 ?
Sb2 Zn4 2.822(19) . ?
Sb2 Zn2 2.77(14) 3_665 ?
Sb2 Zn2 2.77(14) 2_655 ?
Sb2 Zn2 2.77(14) . ?
Zn1 Sb1 2.694(2) 25_655 ?
Zn1 Sb1 2.598(2) 33_545 ?
Zn1 Zn1 2.641(4) 25_655 ?
Zn3 Sb1 2.66(2) 25_655 ?
Zn3 Sb1 2.66(2) 33_545 ?
Zn3 Sb1 2.49(2) 2_655 ?
Zn3 Zn3 1.93(4) 6_765 ?
Zn3 Zn4 2.95(3) 25_655 ?
Zn3 Zn4 2.98(3) 9_665 ?
Zn3 Zn4 2.73(3) . ?
Zn3 Zn4 2.08(3) 17_554 ?
Zn3 Zn2 2.29(15) 33_545 ?
Zn3 Zn2 2.45(14) 6_765 ?
Zn3 Zn2 1.15(16) . ?
Zn4 Sb1 2.66(2) 15_654 ?
Zn4 Sb1 2.566(19) 25_655 ?
Zn4 Sb2 2.860(19) 16_544 ?
Zn4 Zn3 2.08(3) 17_554 ?
Zn4 Zn4 2.75(4) 17_554 ?
Zn4 Zn4 2.20(4) 18_654 ?
Zn4 Zn4 2.65(4) 25_655 ?
Zn4 Zn2 2.56(14) 25_655 ?
Zn4 Zn2 2.91(14) 14_644 ?
Zn2 Sb1 1.83(15) 33_545 ?
Zn2 Sb2 2.99(15) 31_655 ?
Zn2 Zn3 3.09(14) 35_645 ?
Zn2 Zn3 2.29(15) 32 ?
Zn2 Zn3 2.45(14) 6_765 ?
Zn2 Zn4 2.56(14) 25_655 ?
Zn2 Zn4 2.91(14) 9_665 ?
Zn2 Zn2 2.41(14) 32 ?
Zn2 Zn2 2.41(14) 33_545 ?

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
Zn1 Sb1 Zn1 130.02(11) 30_445 32 ?
Zn3 Sb1 Zn3 131.8(3) 32 25_655 ?
Zn3 Sb1 Zn3 45.5(10) 4_545 3_665 ?
Zn3 Sb1 Zn3 173.9(8) 30_445 32 ?
Zn3 Sb1 Zn3 132.3(3) 3_665 25_655 ?
Zn3 Sb1 Zn3 82.3(9) 4_545 30_445 ?
Zn3 Sb1 Zn3 124.7(7) 3_665 35_645 ?
Zn3 Sb1 Zn3 103.4(7) 3_665 30_445 ?
Zn3 Sb1 Zn3 124.7(7) 4_545 25_655 ?
Zn3 Sb1 Zn3 103.4(7) 4_545 32 ?
Zn3 Sb1 Zn3 42.4(8) 30_445 25_655 ?
Zn3 Sb1 Zn3 82.3(9) 3_665 32 ?
Zn3 Sb1 Zn3 132.3(3) 4_545 35_645 ?
Zn3 Sb1 Zn3 131.8(3) 30_445 35_645 ?
Zn3 Sb1 Zn3 95.3(10) 25_655 35_645 ?
Zn3 Sb1 Zn3 42.4(8) 32 35_645 ?
Zn3 Sb1 Zn4 169.8(6) 3_665 35_645 ?
Zn3 Sb1 Zn4 124.9(6) 4_545 35_645 ?
Zn3 Sb1 Zn4 169.8(6) 4_545 25_655 ?
Zn3 Sb1 Zn4 124.9(6) 3_665 25_655 ?
Zn4 Sb1 Zn3 69.4(6) 35_645 30_445 ?
Zn4 Sb1 Zn3 63.1(6) 25_655 25_655 ?
Zn4 Sb1 Zn3 63.1(6) 35_645 35_645 ?
Zn4 Sb1 Zn3 46.9(7) 35_645 25_655 ?
Zn4 Sb1 Zn3 105.1(6) 25_655 30_445 ?
Zn4 Sb1 Zn3 69.4(6) 25_655 32 ?
Zn4 Sb1 Zn3 105.1(6) 35_645 32 ?
Zn4 Sb1 Zn3 46.9(7) 25_655 35_645 ?
Zn4 Sb1 Zn4 64.9(8) 25_655 35_645 ?
Zn2 Sb1 Zn3 90(4) 32 4_545 ?
Zn2 Sb1 Zn3 143(4) 30_445 35_645 ?
Zn2 Sb1 Zn3 63(4) 30_445 25_655 ?
Zn2 Sb1 Zn3 90(4) 30_445 3_665 ?
Zn2 Sb1 Zn3 143(4) 32 25_655 ?
Zn2 Sb1 Zn3 63(4) 32 35_645 ?
Zn2 Sb1 Zn3 21(5) 30_445 30_445 ?
Zn2 Sb1 Zn3 21(5) 32 32 ?
Zn2 Sb1 Zn3 164(5) 32 30_445 ?
Zn2 Sb1 Zn3 62(4) 32 3_665 ?
Zn2 Sb1 Zn3 62(4) 30_445 4_545 ?
Zn2 Sb1 Zn3 164(5) 30_445 32 ?
Zn2 Sb1 Zn4 126(4) 30_445 25_655 ?
Zn2 Sb1 Zn4 81(4) 32 25_655 ?
Zn2 Sb1 Zn4 81(4) 30_445 35_645 ?
Zn2 Sb1 Zn4 126(4) 32 35_645 ?
Zn2 Sb1 Zn2 151(9) 30_445 32 ?
Sb2 Sb2 Zn4 61.6(4) 16_544 . ?
Sb2 Sb2 Zn4 61.6(4) 16_544 2_655 ?
Sb2 Sb2 Zn2 121(3) 16_544 . ?
Sb2 Sb2 Zn2 121(3) 16_544 2_655 ?
Sb2 Sb2 Zn2 121(3) 16_544 3_665 ?
Zn1 Sb2 Sb2 99.86(6) 2_655 16_544 ?
Zn1 Sb2 Sb2 99.86(7) 3_665 16_544 ?
Zn1 Sb2 Sb2 99.86(6) . 16_544 ?
Zn1 Sb2 Zn1 117.13(4) . 2_655 ?
Zn1 Sb2 Zn1 117.13(4) 3_665 2_655 ?
Zn1 Sb2 Zn1 117.13(4) . 3_665 ?
Zn3 Sb2 Sb2 100.9(6) 2_655 16_544 ?
Zn3 Sb2 Sb2 100.9(6) 3_665 16_544 ?
Zn3 Sb2 Sb2 100.9(6) . 16_544 ?
Zn3 Sb2 Zn3 116.5(4) . 2_655 ?
Zn3 Sb2 Zn3 116.5(3) . 3_665 ?
Zn3 Sb2 Zn3 116.5(3) 3_665 2_655 ?
Zn3 Sb2 Zn4 79.7(6) . 2_655 ?
Zn3 Sb2 Zn4 159.2(7) 2_655 . ?
Zn3 Sb2 Zn4 79.7(6) 3_665 . ?
Zn3 Sb2 Zn4 159.2(7) 3_665 2_655 ?
Zn3 Sb2 Zn4 60.8(6) . . ?
Zn3 Sb2 Zn4 60.8(6) 2_655 2_655 ?
Zn3 Sb2 Zn2 97(3) 2_655 3_665 ?
Zn3 Sb2 Zn2 120(3) . 3_665 ?
Zn3 Sb2 Zn2 120(3) 3_665 2_655 ?
Zn3 Sb2 Zn2 25(3) . . ?
Zn3 Sb2 Zn2 25(3) 3_665 3_665 ?
Zn3 Sb2 Zn2 97(3) 3_665 . ?
Zn3 Sb2 Zn2 120(3) 2_655 . ?
Zn3 Sb2 Zn2 97(3) . 2_655 ?
Zn3 Sb2 Zn2 25(3) 2_655 2_655 ?
Zn4 Sb2 Zn4 99.3(6) . 2_655 ?
Zn2 Sb2 Zn4 156(3) 3_665 2_655 ?
Zn2 Sb2 Zn4 102(3) 3_665 . ?
Zn2 Sb2 Zn4 67(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 67(3) . . ?
Zn2 Sb2 Zn4 102(3) . 2_655 ?
Zn2 Sb2 Zn4 156(3) 2_655 . ?
Zn2 Sb2 Zn2 96(4) . 2_655 ?
Zn2 Sb2 Zn2 96(4) 3_665 2_655 ?
Zn2 Sb2 Zn2 96(4) . 3_665 ?
Sb1 Zn1 Sb1 121.50(7) 25_655 . ?
Sb1 Zn1 Sb1 106.19(8) 33_545 . ?
Sb1 Zn1 Sb1 99.59(6) 33_545 25_655 ?
Sb1 Zn1 Zn1 117.14(11) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.08(9) . 33_545 ?
Sb2 Zn1 Sb1 91.73(7) . . ?
Sb2 Zn1 Sb1 115.23(9) . 25_655 ?
Sb2 Zn1 Zn1 117.76(12) . 25_655 ?
Zn1 Zn1 Sb1 60.43(8) 25_655 . ?
Zn1 Zn1 Sb1 61.07(8) 25_655 25_655 ?
Sb1 Zn3 Sb1 111.0(8) 2_655 25_655 ?
Sb1 Zn3 Sb1 98.9(7) 33_545 25_655 ?
Sb1 Zn3 Sb1 111.0(8) 2_655 33_545 ?
Sb1 Zn3 Sb2 97.4(7) 2_655 . ?
Sb1 Zn3 Zn4 53.8(6) 33_545 9_665 ?
Sb1 Zn3 Zn4 60.5(6) 25_655 25_655 ?
Sb1 Zn3 Zn4 138.1(11) 2_655 . ?
Sb1 Zn3 Zn4 56.4(6) 33_545 25_655 ?
Sb1 Zn3 Zn4 110.6(8) 33_545 . ?
Sb1 Zn3 Zn4 57.5(6) 2_655 9_665 ?
Sb1 Zn3 Zn4 56.8(6) 25_655 . ?
Sb1 Zn3 Zn4 112.0(8) 25_655 9_665 ?
Sb1 Zn3 Zn4 159.7(9) 2_655 25_655 ?
Sb2 Zn3 Sb1 116.8(9) . 25_655 ?
Sb2 Zn3 Sb1 122.1(9) . 33_545 ?
Sb2 Zn3 Zn4 102.9(7) . 25_655 ?
Sb2 Zn3 Zn4 130.7(9) . 9_665 ?
Sb2 Zn3 Zn4 64.3(6) . . ?
Zn3 Zn3 Sb1 68.8(12) 6_765 33_545 ?
Zn3 Zn3 Sb1 68.8(11) 6_765 25_655 ?
Zn3 Zn3 Sb1 67.3(5) 6_765 2_655 ?
Zn3 Zn3 Sb2 164.4(6) 6_765 . ?
Zn3 Zn3 Zn4 92.6(5) 6_765 25_655 ?
Zn3 Zn3 Zn4 44.0(12) 6_765 9_665 ?
Zn3 Zn3 Zn4 125.0(14) 6_765 . ?
Zn3 Zn3 Zn4 96.0(16) 6_765 17_554 ?
Zn3 Zn3 Zn2 94(3) 6_765 33_545 ?
Zn3 Zn3 Zn2 27(4) 6_765 6_765 ?
Zn4 Zn3 Sb1 64.2(8) 17_554 25_655 ?
Zn4 Zn3 Sb1 70.7(8) 17_554 2_655 ?
Zn4 Zn3 Sb1 161.1(12) 17_554 33_545 ?
Zn4 Zn3 Sb2 75.2(9) 17_554 . ?
Zn4 Zn3 Zn4 55.4(8) . 25_655 ?
Zn4 Zn3 Zn4 68.2(10) 17_554 . ?
Zn4 Zn3 Zn4 122.7(11) 17_554 9_665 ?
Zn4 Zn3 Zn4 106.7(8) 25_655 9_665 ?
Zn4 Zn3 Zn4 161.4(10) . 9_665 ?
Zn4 Zn3 Zn4 115.7(13) 17_554 25_655 ?
Zn4 Zn3 Zn2 102(4) 17_554 33_545 ?
Zn4 Zn3 Zn2 79(4) 17_554 6_765 ?
Zn2 Zn3 Sb1 82(4) 6_765 33_545 ?
Zn2 Zn3 Sb1 82(3) 6_765 2_655 ?
Zn2 Zn3 Sb1 34(7) . 33_545 ?
Zn2 Zn3 Sb1 42(4) 6_765 25_655 ?
Zn2 Zn3 Sb1 156(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 121(8) . 2_655 ?
Zn2 Zn3 Sb1 118(7) . 25_655 ?
Zn2 Zn3 Sb1 90(4) 33_545 33_545 ?
Zn2 Zn3 Sb1 45(4) 33_545 2_655 ?
Zn2 Zn3 Sb2 88(7) . . ?
Zn2 Zn3 Sb2 76(4) 33_545 . ?
Zn2 Zn3 Sb2 153(4) 6_765 . ?
Zn2 Zn3 Zn3 102(7) . 6_765 ?
Zn2 Zn3 Zn4 59(7) . 25_655 ?
Zn2 Zn3 Zn4 71(4) 6_765 9_665 ?
Zn2 Zn3 Zn4 98(4) 6_765 . ?
Zn2 Zn3 Zn4 97(8) . . ?
Zn2 Zn3 Zn4 75(7) . 9_665 ?
Zn2 Zn3 Zn4 140(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 161(7) . 17_554 ?
Zn2 Zn3 Zn4 56(4) 33_545 9_665 ?
Zn2 Zn3 Zn4 140(4) 33_545 . ?
Zn2 Zn3 Zn4 80(3) 6_765 25_655 ?
Zn2 Zn3 Zn2 116(8) . 6_765 ?
Zn2 Zn3 Zn2 81(7) . 33_545 ?
Zn2 Zn3 Zn2 119(2) 33_545 6_765 ?
Sb1 Zn4 Sb1 121.5(8) 25_655 . ?
Sb1 Zn4 Sb1 108.5(7) 25_655 15_654 ?
Sb1 Zn4 Sb1 94.5(6) 15_654 . ?
Sb1 Zn4 Sb2 86.7(6) 15_654 16_544 ?
Sb1 Zn4 Sb2 124.7(7) . 16_544 ?
Sb1 Zn4 Sb2 110.1(7) 25_655 16_544 ?
Sb1 Zn4 Sb2 133.7(7) 15_654 . ?
Sb1 Zn4 Sb2 111.3(7) 25_655 . ?
Sb1 Zn4 Zn3 168.3(9) 15_654 . ?
Sb1 Zn4 Zn3 60.2(6) 25_655 . ?
Sb1 Zn4 Zn4 65.8(7) 25_655 25_655 ?
Sb1 Zn4 Zn4 128.4(13) 15_654 17_554 ?
Sb1 Zn4 Zn4 57.5(4) 25_655 17_554 ?
Sb1 Zn4 Zn2 71(3) 15_654 14_644 ?
Sb1 Zn4 Zn2 38(3) 25_655 14_644 ?
Sb1 Zn4 Zn2 117(3) . 14_644 ?
Sb2 Zn4 Sb1 84.2(6) . . ?
Sb2 Zn4 Sb2 58.2(4) . 16_544 ?
Sb2 Zn4 Zn2 148(3) . 14_644 ?
Sb2 Zn4 Zn2 115(3) 16_544 14_644 ?
Zn3 Zn4 Sb1 61.9(8) 17_554 15_654 ?
Zn3 Zn4 Sb1 94.4(8) . . ?
Zn3 Zn4 Sb1 69.0(8) 17_554 25_655 ?
Zn3 Zn4 Sb1 156.3(11) 17_554 . ?
Zn3 Zn4 Sb2 54.9(6) . . ?
Zn3 Zn4 Sb2 113.0(9) 17_554 . ?
Zn3 Zn4 Sb2 94.4(7) . 16_544 ?
Zn3 Zn4 Sb2 60.1(8) 17_554 16_544 ?
Zn3 Zn4 Zn3 108.8(11) 17_554 . ?
Zn3 Zn4 Zn4 107.6(16) 17_554 18_654 ?
Zn3 Zn4 Zn4 129.2(13) 17_554 25_655 ?
Zn3 Zn4 Zn4 44.5(8) . 17_554 ?
Zn3 Zn4 Zn4 67.2(10) 17_554 17_554 ?
Zn3 Zn4 Zn2 98(3) . 14_644 ?
Zn3 Zn4 Zn2 56(3) 17_554 14_644 ?
Zn3 Zn4 Zn2 83(4) 17_554 25_655 ?
Zn4 Zn4 Sb1 62.3(8) 18_654 . ?
Zn4 Zn4 Sb1 136.4(12) 17_554 . ?
Zn4 Zn4 Sb1 70.6(9) 18_654 15_654 ?
Zn4 Zn4 Sb1 55.6(7) 25_655 . ?
Zn4 Zn4 Sb1 113.1(10) 25_655 15_654 ?
Zn4 Zn4 Sb1 176.2(13) 18_654 25_655 ?
Zn4 Zn4 Sb2 68.1(6) 18_654 . ?
Zn4 Zn4 Sb2 160.2(12) 25_655 16_544 ?
Zn4 Zn4 Sb2 104.1(11) 25_655 . ?
Zn4 Zn4 Sb2 61.7(5) 17_554 . ?
Zn4 Zn4 Sb2 66.3(6) 18_654 16_544 ?
Zn4 Zn4 Sb2 60.3(5) 17_554 16_544 ?
Zn4 Zn4 Zn3 120.5(12) 18_654 . ?
Zn4 Zn4 Zn3 66.4(9) 25_655 . ?
Zn4 Zn4 Zn4 119.90(12) 18_654 17_554 ?
Zn4 Zn4 Zn4 118.0(15) 18_654 25_655 ?
Zn4 Zn4 Zn4 104.8(12) 25_655 17_554 ?
Zn4 Zn4 Zn2 95(3) 18_654 25_655 ?
Zn4 Zn4 Zn2 74(3) 25_655 14_644 ?
Zn4 Zn4 Zn2 141(3) 18_654 14_644 ?
Zn4 Zn4 Zn2 88(3) 17_554 14_644 ?
Zn2 Zn4 Sb1 41(3) 25_655 15_654 ?
Zn2 Zn4 Sb1 87(3) 25_655 25_655 ?
Zn2 Zn4 Sb1 77(4) 25_655 . ?
Zn2 Zn4 Sb2 159(3) 25_655 . ?
Zn2 Zn4 Sb2 127(4) 25_655 16_544 ?
Zn2 Zn4 Zn3 135(3) 25_655 . ?
Zn2 Zn4 Zn4 73(4) 25_655 25_655 ?
Zn2 Zn4 Zn4 139(3) 25_655 17_554 ?
Zn2 Zn4 Zn2 52(4) 25_655 14_644 ?
Sb1 Zn2 Sb2 167(8) 33_545 . ?
Sb1 Zn2 Sb2 101(7) 33_545 31_655 ?
Sb1 Zn2 Zn3 75(4) 33_545 6_765 ?
Sb1 Zn2 Zn3 54(4) 33_545 35_645 ?
Sb1 Zn2 Zn3 73(5) 33_545 32 ?
Sb1 Zn2 Zn4 61(4) 33_545 9_665 ?
Sb1 Zn2 Zn4 127(6) 33_545 . ?
Sb1 Zn2 Zn4 73(4) 33_545 25_655 ?
Sb1 Zn2 Zn2 112(10) 33_545 33_545 ?
Sb1 Zn2 Zn2 99(9) 33_545 32 ?
Sb2 Zn2 Sb2 68(3) . 31_655 ?
Sb2 Zn2 Zn3 118(5) . 35_645 ?
Sb2 Zn2 Zn3 94(4) 31_655 35_645 ?
Sb2 Zn2 Zn4 125(5) . 9_665 ?
Sb2 Zn2 Zn4 118(4) 31_655 . ?
Sb2 Zn2 Zn4 57(3) . . ?
Zn3 Zn2 Sb1 125(9) . 33_545 ?
Zn3 Zn2 Sb2 117(6) 6_765 . ?
Zn3 Zn2 Sb2 95(4) 32 . ?
Zn3 Zn2 Sb2 68(7) . . ?
Zn3 Zn2 Sb2 56(3) 32 31_655 ?
Zn3 Zn2 Sb2 135(6) 6_765 31_655 ?
Zn3 Zn2 Sb2 122(8) . 31_655 ?
Zn3 Zn2 Zn3 50(5) . 6_765 ?
Zn3 Zn2 Zn3 140(10) . 35_645 ?
Zn3 Zn2 Zn3 159(10) . 32 ?
Zn3 Zn2 Zn3 149(7) 32 6_765 ?
Zn3 Zn2 Zn3 38(2) 32 35_645 ?
Zn3 Zn2 Zn3 116(5) 6_765 35_645 ?
Zn3 Zn2 Zn4 92(5) 6_765 25_655 ?
Zn3 Zn2 Zn4 82(7) . 9_665 ?
Zn3 Zn2 Zn4 98(9) . 25_655 ?
Zn3 Zn2 Zn4 45(2) 6_765 9_665 ?
Zn3 Zn2 Zn4 76(4) 32 25_655 ?
Zn3 Zn2 Zn4 119(7) 32 9_665 ?
Zn3 Zn2 Zn4 96(5) 6_765 . ?
Zn3 Zn2 Zn4 62(7) . . ?
Zn3 Zn2 Zn4 99(5) 32 . ?
Zn3 Zn2 Zn2 28(5) 32 32 ?
Zn3 Zn2 Zn2 70(8) . 33_545 ?
Zn3 Zn2 Zn2 116(8) 32 33_545 ?
Zn3 Zn2 Zn2 130(10) . 32 ?
Zn4 Zn2 Sb2 130(5) 25_655 31_655 ?
Zn4 Zn2 Sb2 94(4) 9_665 31_655 ?
Zn4 Zn2 Sb2 108(5) 25_655 . ?
Zn4 Zn2 Zn3 114(5) 9_665 35_645 ?
Zn4 Zn2 Zn3 88(4) . 35_645 ?
Zn4 Zn2 Zn3 42(2) 25_655 35_645 ?
Zn4 Zn2 Zn4 121(5) 25_655 9_665 ?
Zn4 Zn2 Zn4 55(3) 25_655 . ?
Zn4 Zn2 Zn4 140(5) 9_665 . ?
Zn2 Zn2 Sb2 70(4) 33_545 . ?
Zn2 Zn2 Sb2 61(4) 33_545 31_655 ?
Zn2 Zn2 Sb2 61(4) 32 31_655 ?
Zn2 Zn2 Sb2 70(4) 32 . ?
Zn2 Zn2 Zn3 51(5) 32 35_645 ?
Zn2 Zn2 Zn3 163(7) 32 6_765 ?
Zn2 Zn2 Zn3 79(6) 33_545 6_765 ?
Zn2 Zn2 Zn3 150(10) 33_545 35_645 ?
Zn2 Zn2 Zn4 168(10) 33_545 25_655 ?
Zn2 Zn2 Zn4 74(7) 32 . ?
Zn2 Zn2 Zn4 145(10) 32 9_665 ?
Zn2 Zn2 Zn4 72(6) 32 25_655 ?
Zn2 Zn2 Zn4 118(9) 33_545 . ?
Zn2 Zn2 Zn4 57(6) 33_545 9_665 ?
Zn2 Zn2 Zn2 117(4) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -82(12) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 61(13) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb2 54(11) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -163(4) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 136(18) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 97(4) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 -119(4) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 179(11) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn3 -11(16) 25_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 72(4) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -155(9) 2_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 133(25) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -84(27) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -73(12) 33_545 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 11(12) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -145(36) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -71(4) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn4 -75(10) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -117(10) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 -156(2) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -36(5) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -56(4) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn4 46(10) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 161(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn4 107(4) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -13(8) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn2 21(4) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -86(9) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 131(10) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 103(14) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 165(4) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -147(21) 33_545 . . 32 ?
Sb2 Zn3 Zn2 Sb1 -179(11) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb2 -43(8) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 108(12) . . . 35_645 ?
Sb2 Zn3 Zn2 Zn3 35(27) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -168.1(19) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn4 -133(2) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn4 63.8(11) . . . . ?
Sb2 Zn3 Zn2 Zn4 106(4) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn2 34(10) . . . 32 ?
Sb2 Zn3 Zn2 Zn2 -76(3) . . . 33_545 ?
Zn3 Zn3 Zn2 Sb1 -11(12) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 168.1(19) 6_765 . . . ?
Zn3 Zn3 Zn2 Sb2 125(7) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Zn3 -84(13) 6_765 . . 35_645 ?
Zn3 Zn3 Zn2 Zn3 -156(26) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 -85(5) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn4 -128(3) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn4 35(3) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn2 -158(8) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn2 92(2) 6_765 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 117(10) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 75(10) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -46(10) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 154(12) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 -107(8) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -70(26) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -63.8(11) . . . . ?
Zn4 Zn3 Zn2 Sb2 -150(12) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 133(2) 9_665 . . . ?
Zn4 Zn3 Zn2 Sb2 90(8) 9_665 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -106(4) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -27(21) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn3 85(5) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 81(24) 17_554 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 169(29) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn3 44(13) . . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 128(3) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -119(13) 9_665 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 8(48) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 -35(3) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 165(23) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -28(28) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 2(8) 25_655 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 -71(27) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn4 79(21) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 163.0(13) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -160(19) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 43(5) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -163.0(13) 9_665 . . . ?
Zn4 Zn3 Zn2 Zn4 -120(5) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 120(5) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 37(20) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 -43(5) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn2 -30(11) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 7(31) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 57(5) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -103(24) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -140(4) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -73(12) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 167(12) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn2 178(6) 25_655 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 15(15) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -103(14) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 150(7) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 -166(5) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 76(3) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 33(6) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Zn3 -131(23) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -176(13) 33_545 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 26(4) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 111(24) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -92(2) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -58(13) 6_765 . . 35_645 ?
Zn2 Zn3 Zn2 Zn4 60(7) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -60(7) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -103(6) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn4 -57(5) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 140(4) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn4 -178(6) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn2 -133(7) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 110(7) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn2 118(3) 6_765 . . 33_545 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P9
_database_code_depnum_ccdc_archive 'CCDC 1486282'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.48'
_chemical_formula_weight         6168.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.6736(14)
_cell_length_b                   11.6736(14)
_cell_length_c                   11.989(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1414.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    600
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       8130000(120000)
_cell_measurement_theta_max      16.87
_cell_measurement_theta_min      4.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.771
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.8327.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2685
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1907
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        17.127
_diffrn_reflns_theta_max         17.127
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                147
_reflns_number_total             176
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.731
_refine_diff_density_min         -3.190
_refine_diff_density_rms         0.863
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1455P)²+248.3531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn4) = Uiso(Zn2) = Uiso(Zn3)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6379(3) 0.0000 0.2500 0.029(2) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1980(4) 0.018(2) Uani 1 3 d S T P . .
Zn1 Zn 0.8341(5) 0.2552(5) 0.2343(5) 0.030(3) Uani 0.890(17) 1 d . . . A 1
Zn3 Zn 0.904(6) 0.395(6) 0.223(7) 0.017(13) Uiso 0.064(10) 1 d . . . A 2
Zn4 Zn 0.779(5) 0.198(5) 0.093(5) 0.017(13) Uiso 0.077(10) 1 d . . . A 2
Zn2 Zn 0.872(10) 0.363(10) 0.304(12) 0.017(13) Uiso 0.038(9) 1 d . . . A 2


_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 Zn1 2.683(6) 35_645 ?
Sb1 Zn1 2.683(6) 25_655 ?
Sb1 Zn1 2.598(6) 30_445 ?
Sb1 Zn1 2.598(6) 32 ?
Sb1 Zn3 2.49(6) 3_665 ?
Sb1 Zn3 2.49(6) 4_545 ?
Sb1 Zn3 2.55(7) 25_655 ?
Sb1 Zn3 2.55(7) 35_645 ?
Sb1 Zn4 2.53(5) 35_645 ?
Sb1 Zn4 2.53(5) 25_655 ?
Sb1 Zn2 2.11(12) 30_445 ?
Sb1 Zn2 2.11(12) 32 ?
Sb2 Sb2 2.750(10) 16_544 ?
Sb2 Zn1 2.574(5) . ?
Sb2 Zn1 2.574(5) 2_655 ?
Sb2 Zn1 2.574(5) 3_665 ?
Sb2 Zn3 2.51(6) 3_665 ?
Sb2 Zn3 2.51(6) . ?
Sb2 Zn3 2.51(6) 2_655 ?
Sb2 Zn4 2.80(5) 3_665 ?
Sb2 Zn4 2.80(5) . ?
Sb2 Zn2 2.58(11) 3_665 ?
Sb2 Zn2 2.58(11) . ?
Sb2 Zn2 2.58(11) 2_655 ?
Zn1 Sb1 2.683(6) 25_655 ?
Zn1 Sb1 2.598(6) 33_545 ?
Zn1 Zn1 2.620(11) 25_655 ?
Zn3 Sb1 2.82(7) 33_545 ?
Zn3 Sb1 2.49(6) 2_655 ?
Zn3 Sb1 2.55(7) 25_655 ?
Zn3 Zn3 2.04(13) 6_765 ?
Zn3 Zn4 2.55(9) . ?
Zn3 Zn4 2.95(8) 25_655 ?
Zn3 Zn4 1.97(10) 17_554 ?
Zn3 Zn2 2.71(15) 33_545 ?
Zn3 Zn2 3.11(15) 32 ?
Zn3 Zn2 1.03(13) . ?
Zn3 Zn2 2.29(13) 6_765 ?
Zn4 Sb1 2.72(6) 15_654 ?
Zn4 Sb1 2.53(5) 25_655 ?
Zn4 Sb2 2.92(5) 16_544 ?
Zn4 Zn3 1.97(10) 17_554 ?
Zn4 Zn4 2.74(10) 17_554 ?
Zn4 Zn4 2.28(10) 18_654 ?
Zn4 Zn4 2.49(12) 25_655 ?
Zn4 Zn2 2.79(12) 14_644 ?
Zn4 Zn2 2.86(12) 25_655 ?
Zn2 Sb1 2.11(12) 33_545 ?
Zn2 Sb1 2.85(11) 2_655 ?
Zn2 Zn3 2.29(13) 6_765 ?
Zn2 Zn3 2.71(15) 32 ?
Zn2 Zn4 2.96(15) 17_554 ?
Zn2 Zn4 2.79(12) 9_665 ?
Zn2 Zn4 2.86(12) 25_655 ?
Zn2 Zn2 2.9(2) 6_765 ?
Zn2 Zn2 2.35(13) 32 ?
Zn2 Zn2 2.35(13) 33_545 ?

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
Zn1 Sb1 Zn1 130.4(3) 32 30_445 ?
Zn1 Sb1 Zn1 94.8(3) 25_655 35_645 ?
Zn1 Sb1 Zn1 138.66(11) 30_445 35_645 ?
Zn1 Sb1 Zn1 138.66(11) 32 25_655 ?
Zn1 Sb1 Zn1 79.42(17) 30_445 25_655 ?
Zn1 Sb1 Zn1 79.42(17) 32 35_645 ?
Zn3 Sb1 Zn3 130(2) 4_545 25_655 ?
Zn3 Sb1 Zn3 130(2) 3_665 35_645 ?
Zn3 Sb1 Zn3 131.3(9) 4_545 35_645 ?
Zn3 Sb1 Zn3 48(3) 4_545 3_665 ?
Zn3 Sb1 Zn3 89(3) 25_655 35_645 ?
Zn3 Sb1 Zn3 131.3(9) 3_665 25_655 ?
Zn3 Sb1 Zn4 123.5(19) 3_665 25_655 ?
Zn3 Sb1 Zn4 169.2(19) 4_545 25_655 ?
Zn3 Sb1 Zn4 123.5(19) 4_545 35_645 ?
Zn3 Sb1 Zn4 169.2(19) 3_665 35_645 ?
Zn4 Sb1 Zn3 60(2) 35_645 35_645 ?
Zn4 Sb1 Zn3 46(2) 35_645 25_655 ?
Zn4 Sb1 Zn3 60(2) 25_655 25_655 ?
Zn4 Sb1 Zn3 46(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 66(2) 25_655 35_645 ?
Zn2 Sb1 Zn3 58(3) 32 35_645 ?
Zn2 Sb1 Zn3 72(4) 30_445 4_545 ?
Zn2 Sb1 Zn3 58(3) 30_445 25_655 ?
Zn2 Sb1 Zn3 96(3) 32 4_545 ?
Zn2 Sb1 Zn3 134(3) 30_445 35_645 ?
Zn2 Sb1 Zn3 96(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 134(3) 32 25_655 ?
Zn2 Sb1 Zn3 72(4) 32 3_665 ?
Zn2 Sb1 Zn4 118(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 118(3) 32 35_645 ?
Zn2 Sb1 Zn4 73(3) 32 25_655 ?
Zn2 Sb1 Zn4 73(3) 30_445 35_645 ?
Zn2 Sb1 Zn2 167(6) 32 30_445 ?
Sb2 Sb2 Zn4 63.4(13) 16_544 . ?
Sb2 Sb2 Zn4 63.4(13) 16_544 3_665 ?
Zn1 Sb2 Sb2 99.73(18) 2_655 16_544 ?
Zn1 Sb2 Sb2 99.73(18) 3_665 16_544 ?
Zn1 Sb2 Sb2 99.73(18) . 16_544 ?
Zn1 Sb2 Zn1 117.20(10) 3_665 2_655 ?
Zn1 Sb2 Zn1 117.20(10) . 2_655 ?
Zn1 Sb2 Zn1 117.20(10) . 3_665 ?
Zn3 Sb2 Sb2 96.9(18) 2_655 16_544 ?
Zn3 Sb2 Sb2 96.9(18) . 16_544 ?
Zn3 Sb2 Sb2 96.9(18) 3_665 16_544 ?
Zn3 Sb2 Zn3 118.6(7) . 2_655 ?
Zn3 Sb2 Zn3 118.6(7) 3_665 2_655 ?
Zn3 Sb2 Zn3 118.6(7) . 3_665 ?
Zn3 Sb2 Zn4 77.6(19) 3_665 . ?
Zn3 Sb2 Zn4 77.6(19) 2_655 3_665 ?
Zn3 Sb2 Zn4 57.0(19) 3_665 3_665 ?
Zn3 Sb2 Zn4 157(2) 2_655 . ?
Zn3 Sb2 Zn4 157(2) . 3_665 ?
Zn3 Sb2 Zn4 57.0(19) . . ?
Zn3 Sb2 Zn2 106(3) 2_655 3_665 ?
Zn3 Sb2 Zn2 23(3) 3_665 3_665 ?
Zn3 Sb2 Zn2 117(3) 2_655 . ?
Zn3 Sb2 Zn2 117(3) 3_665 2_655 ?
Zn3 Sb2 Zn2 106(3) 3_665 . ?
Zn3 Sb2 Zn2 23(3) 2_655 2_655 ?
Zn3 Sb2 Zn2 117(3) . 3_665 ?
Zn3 Sb2 Zn2 23(3) . . ?
Zn3 Sb2 Zn2 106(3) . 2_655 ?
Zn4 Sb2 Zn4 101.4(16) . 3_665 ?
Zn2 Sb2 Sb2 119(3) 3_665 16_544 ?
Zn2 Sb2 Sb2 119(3) 2_655 16_544 ?
Zn2 Sb2 Sb2 119(3) . 16_544 ?
Zn2 Sb2 Zn4 94(3) 2_655 3_665 ?
Zn2 Sb2 Zn4 163(3) 2_655 . ?
Zn2 Sb2 Zn4 163(3) . 3_665 ?
Zn2 Sb2 Zn4 68(3) . . ?
Zn2 Sb2 Zn4 94(3) 3_665 . ?
Zn2 Sb2 Zn4 68(3) 3_665 3_665 ?
Zn2 Sb2 Zn2 98(4) . 3_665 ?
Zn2 Sb2 Zn2 98(4) . 2_655 ?
Zn2 Sb2 Zn2 98(4) 3_665 2_655 ?
Sb1 Zn1 Sb1 105.9(2) 33_545 . ?
Sb1 Zn1 Sb1 121.8(2) 25_655 . ?
Sb1 Zn1 Sb1 99.74(17) 33_545 25_655 ?
Sb1 Zn1 Zn1 117.2(3) 33_545 25_655 ?
Sb2 Zn1 Sb1 91.56(17) . . ?
Sb2 Zn1 Sb1 115.4(3) . 25_655 ?
Sb2 Zn1 Sb1 123.8(2) . 33_545 ?
Sb2 Zn1 Zn1 117.9(4) . 25_655 ?
Zn1 Zn1 Sb1 61.4(2) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.45(19) 25_655 . ?
Sb1 Zn3 Sb1 106(3) 2_655 33_545 ?
Sb1 Zn3 Sb1 98(2) 25_655 33_545 ?
Sb1 Zn3 Sb1 114(3) 2_655 25_655 ?
Sb1 Zn3 Sb2 98(2) 2_655 . ?
Sb1 Zn3 Zn4 60.5(18) 25_655 25_655 ?
Sb1 Zn3 Zn4 56.3(17) 33_545 25_655 ?
Sb1 Zn3 Zn4 146(4) 2_655 . ?
Sb1 Zn3 Zn4 60(2) 25_655 . ?
Sb1 Zn3 Zn4 157(3) 2_655 25_655 ?
Sb1 Zn3 Zn2 57(3) 33_545 32 ?
Sb1 Zn3 Zn2 162(3) 25_655 33_545 ?
Sb1 Zn3 Zn2 131(4) 2_655 32 ?
Sb1 Zn3 Zn2 114(3) 25_655 32 ?
Sb1 Zn3 Zn2 48(3) 2_655 33_545 ?
Sb2 Zn3 Sb1 123(3) . 25_655 ?
Sb2 Zn3 Sb1 118(3) . 33_545 ?
Sb2 Zn3 Zn4 67.2(19) . . ?
Sb2 Zn3 Zn4 103(2) . 25_655 ?
Sb2 Zn3 Zn2 63(2) . 32 ?
Sb2 Zn3 Zn2 70(3) . 33_545 ?
Zn3 Zn3 Sb1 65.9(14) 6_765 2_655 ?
Zn3 Zn3 Sb1 61(3) 6_765 33_545 ?
Zn3 Zn3 Sb1 75(3) 6_765 25_655 ?
Zn3 Zn3 Sb2 161(4) 6_765 . ?
Zn3 Zn3 Zn4 132(3) 6_765 . ?
Zn3 Zn3 Zn4 91.9(17) 6_765 25_655 ?
Zn3 Zn3 Zn2 27(4) 6_765 6_765 ?
Zn3 Zn3 Zn2 118(6) 6_765 32 ?
Zn3 Zn3 Zn2 91(4) 6_765 33_545 ?
Zn4 Zn3 Sb1 161(3) 17_554 33_545 ?
Zn4 Zn3 Sb1 74(3) 17_554 2_655 ?
Zn4 Zn3 Sb1 108(3) . 33_545 ?
Zn4 Zn3 Sb1 67(3) 17_554 25_655 ?
Zn4 Zn3 Sb2 80(3) 17_554 . ?
Zn4 Zn3 Zn3 104(5) 17_554 6_765 ?
Zn4 Zn3 Zn4 74(3) 17_554 . ?
Zn4 Zn3 Zn4 53(3) . 25_655 ?
Zn4 Zn3 Zn4 118(4) 17_554 25_655 ?
Zn4 Zn3 Zn2 82(5) 17_554 6_765 ?
Zn4 Zn3 Zn2 137(4) 17_554 32 ?
Zn4 Zn3 Zn2 72(3) . 32 ?
Zn4 Zn3 Zn2 136(3) . 33_545 ?
Zn4 Zn3 Zn2 55(2) 25_655 32 ?
Zn4 Zn3 Zn2 106(4) 17_554 33_545 ?
Zn2 Zn3 Sb1 132(8) . 25_655 ?
Zn2 Zn3 Sb1 86(4) 33_545 33_545 ?
Zn2 Zn3 Sb1 73(3) 6_765 2_655 ?
Zn2 Zn3 Sb1 81(4) 6_765 33_545 ?
Zn2 Zn3 Sb1 38(6) . 33_545 ?
Zn2 Zn3 Sb1 100(8) . 2_655 ?
Zn2 Zn3 Sb1 51(4) 6_765 25_655 ?
Zn2 Zn3 Sb2 162(5) 6_765 . ?
Zn2 Zn3 Sb2 82(7) . . ?
Zn2 Zn3 Zn3 90(9) . 6_765 ?
Zn2 Zn3 Zn4 134(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 89(3) 6_765 25_655 ?
Zn2 Zn3 Zn4 75(7) . 25_655 ?
Zn2 Zn3 Zn4 111(5) 6_765 . ?
Zn2 Zn3 Zn4 160(8) . 17_554 ?
Zn2 Zn3 Zn4 108(8) . . ?
Zn2 Zn3 Zn2 115(7) . 6_765 ?
Zn2 Zn3 Zn2 112(4) 6_765 33_545 ?
Zn2 Zn3 Zn2 59(7) . 33_545 ?
Zn2 Zn3 Zn2 135(5) 6_765 32 ?
Zn2 Zn3 Zn2 84(5) 33_545 32 ?
Zn2 Zn3 Zn2 36(8) . 32 ?
Sb1 Zn4 Sb1 107(2) 25_655 15_654 ?
Sb1 Zn4 Sb1 124(2) 25_655 . ?
Sb1 Zn4 Sb1 94.2(15) 15_654 . ?
Sb1 Zn4 Sb2 109.1(19) 25_655 16_544 ?
Sb1 Zn4 Sb2 85.2(16) . . ?
Sb1 Zn4 Sb2 131(2) 15_654 . ?
Sb1 Zn4 Sb2 84.3(17) 15_654 16_544 ?
Sb1 Zn4 Sb2 123.8(17) . 16_544 ?
Sb1 Zn4 Sb2 112.8(19) 25_655 . ?
Sb1 Zn4 Zn3 60.2(19) 25_655 . ?
Sb1 Zn4 Zn4 57.2(11) 25_655 17_554 ?
Sb1 Zn4 Zn4 124(4) 15_654 17_554 ?
Sb1 Zn4 Zn2 62(3) 15_654 14_644 ?
Sb1 Zn4 Zn2 116(3) . 14_644 ?
Sb1 Zn4 Zn2 72(3) . 25_655 ?
Sb1 Zn4 Zn2 89(2) 25_655 25_655 ?
Sb1 Zn4 Zn2 44(3) 15_654 25_655 ?
Sb1 Zn4 Zn2 46(2) 25_655 14_644 ?
Sb2 Zn4 Sb2 57.4(10) . 16_544 ?
Sb2 Zn4 Zn2 155(3) . 25_655 ?
Zn3 Zn4 Sb1 165(3) . 15_654 ?
Zn3 Zn4 Sb1 156(3) 17_554 . ?
Zn3 Zn4 Sb1 68(2) 17_554 25_655 ?
Zn3 Zn4 Sb1 100(3) . . ?
Zn3 Zn4 Sb1 62(3) 17_554 15_654 ?
Zn3 Zn4 Sb2 92(2) . 16_544 ?
Zn3 Zn4 Sb2 110(3) 17_554 . ?
Zn3 Zn4 Sb2 58(2) 17_554 16_544 ?
Zn3 Zn4 Sb2 55.7(17) . . ?
Zn3 Zn4 Zn3 104(3) 17_554 . ?
Zn3 Zn4 Zn4 63(3) 17_554 17_554 ?
Zn3 Zn4 Zn4 130(4) 17_554 25_655 ?
Zn3 Zn4 Zn4 103(4) 17_554 18_654 ?
Zn3 Zn4 Zn4 43(2) . 17_554 ?
Zn3 Zn4 Zn2 137(3) . 25_655 ?
Zn3 Zn4 Zn2 54(4) 17_554 14_644 ?
Zn3 Zn4 Zn2 89(4) 17_554 25_655 ?
Zn3 Zn4 Zn2 106(3) . 14_644 ?
Zn4 Zn4 Sb1 57(2) 25_655 . ?
Zn4 Zn4 Sb1 171(4) 18_654 25_655 ?
Zn4 Zn4 Sb1 64(2) 18_654 . ?
Zn4 Zn4 Sb1 68(2) 25_655 25_655 ?
Zn4 Zn4 Sb1 141(4) 17_554 . ?
Zn4 Zn4 Sb1 67(2) 18_654 15_654 ?
Zn4 Zn4 Sb1 113(3) 25_655 15_654 ?
Zn4 Zn4 Sb2 69.1(17) 18_654 . ?
Zn4 Zn4 Sb2 107(3) 25_655 . ?
Zn4 Zn4 Sb2 59.3(15) 17_554 16_544 ?
Zn4 Zn4 Sb2 63.9(17) 18_654 16_544 ?
Zn4 Zn4 Sb2 163(4) 25_655 16_544 ?
Zn4 Zn4 Sb2 63.4(15) 17_554 . ?
Zn4 Zn4 Zn3 124(3) 18_654 . ?
Zn4 Zn4 Zn3 72(3) 25_655 . ?
Zn4 Zn4 Zn4 121(4) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.1(10) 18_654 17_554 ?
Zn4 Zn4 Zn4 108(3) 25_655 17_554 ?
Zn4 Zn4 Zn2 69(3) 25_655 25_655 ?
Zn4 Zn4 Zn2 92(2) 18_654 25_655 ?
Zn4 Zn4 Zn2 92(3) 17_554 14_644 ?
Zn4 Zn4 Zn2 78(3) 25_655 14_644 ?
Zn4 Zn4 Zn2 141(3) 17_554 25_655 ?
Zn4 Zn4 Zn2 129(4) 18_654 14_644 ?
Zn2 Zn4 Sb2 112(3) 14_644 16_544 ?
Zn2 Zn4 Sb2 155(3) 14_644 . ?
Zn2 Zn4 Sb2 128(4) 25_655 16_544 ?
Zn2 Zn4 Zn2 49(4) 14_644 25_655 ?
Sb1 Zn2 Sb1 117(4) 33_545 2_655 ?
Sb1 Zn2 Sb2 154(5) 33_545 . ?
Sb1 Zn2 Zn3 61(4) 33_545 32 ?
Sb1 Zn2 Zn3 71(3) 33_545 6_765 ?
Sb1 Zn2 Zn4 60(3) 33_545 9_665 ?
Sb1 Zn2 Zn4 138(5) 2_655 25_655 ?
Sb1 Zn2 Zn4 137(5) 33_545 17_554 ?
Sb1 Zn2 Zn4 56(2) 2_655 17_554 ?
Sb1 Zn2 Zn4 64(3) 33_545 25_655 ?
Sb1 Zn2 Zn2 60(2) 2_655 6_765 ?
Sb1 Zn2 Zn2 116(9) 33_545 33_545 ?
Sb1 Zn2 Zn2 79(6) 33_545 32 ?
Sb1 Zn2 Zn2 82(4) 33_545 6_765 ?
Sb2 Zn2 Sb1 88(3) . 2_655 ?
Sb2 Zn2 Zn3 94(3) . 32 ?
Sb2 Zn2 Zn4 103(4) . 25_655 ?
Sb2 Zn2 Zn4 140(4) . 9_665 ?
Sb2 Zn2 Zn4 63(3) . 17_554 ?
Sb2 Zn2 Zn2 120(7) . 6_765 ?
Zn3 Zn2 Sb1 59(7) . 2_655 ?
Zn3 Zn2 Sb1 151(6) 32 2_655 ?
Zn3 Zn2 Sb1 57(3) 6_765 2_655 ?
Zn3 Zn2 Sb1 124(8) . 33_545 ?
Zn3 Zn2 Sb2 75(7) . . ?
Zn3 Zn2 Sb2 134(6) 6_765 . ?
Zn3 Zn2 Zn3 63(7) . 6_765 ?
Zn3 Zn2 Zn3 148(10) . 32 ?
Zn3 Zn2 Zn3 131(6) 6_765 32 ?
Zn3 Zn2 Zn4 13(5) . 17_554 ?
Zn3 Zn2 Zn4 44(3) 6_765 9_665 ?
Zn3 Zn2 Zn4 85(8) . 25_655 ?
Zn3 Zn2 Zn4 107(5) 32 9_665 ?
Zn3 Zn2 Zn4 73(4) 6_765 17_554 ?
Zn3 Zn2 Zn4 101(8) . 9_665 ?
Zn3 Zn2 Zn4 148(5) 32 17_554 ?
Zn3 Zn2 Zn4 89(4) 6_765 25_655 ?
Zn3 Zn2 Zn4 69(3) 32 25_655 ?
Zn3 Zn2 Zn2 99(9) . 33_545 ?
Zn3 Zn2 Zn2 46(6) . 6_765 ?
Zn3 Zn2 Zn2 95(5) 6_765 33_545 ?
Zn3 Zn2 Zn2 19(3) 6_765 6_765 ?
Zn3 Zn2 Zn2 129(10) . 32 ?
Zn3 Zn2 Zn2 146(6) 6_765 32 ?
Zn3 Zn2 Zn2 139(4) 32 6_765 ?
Zn4 Zn2 Sb1 58(2) 9_665 2_655 ?
Zn4 Zn2 Zn4 105(4) 9_665 17_554 ?
Zn4 Zn2 Zn4 116(4) 9_665 25_655 ?
Zn4 Zn2 Zn4 94(4) 25_655 17_554 ?
Zn4 Zn2 Zn2 80(3) 25_655 6_765 ?
Zn4 Zn2 Zn2 63(4) 9_665 6_765 ?
Zn2 Zn2 Sb1 47(4) 33_545 2_655 ?
Zn2 Zn2 Sb1 156(4) 32 2_655 ?
Zn2 Zn2 Sb2 75(3) 33_545 . ?
Zn2 Zn2 Sb2 75(3) 32 . ?
Zn2 Zn2 Zn3 22(4) 32 32 ?
Zn2 Zn2 Zn3 107(7) 33_545 32 ?
Zn2 Zn2 Zn4 57(5) 6_765 17_554 ?
Zn2 Zn2 Zn4 67(5) 33_545 9_665 ?
Zn2 Zn2 Zn4 126(8) 32 17_554 ?
Zn2 Zn2 Zn4 64(4) 32 25_655 ?
Zn2 Zn2 Zn4 129(9) 32 9_665 ?
Zn2 Zn2 Zn4 175(6) 33_545 25_655 ?
Zn2 Zn2 Zn4 89(6) 33_545 17_554 ?
Zn2 Zn2 Zn2 144(4) 32 6_765 ?
Zn2 Zn2 Zn2 104(3) 33_545 6_765 ?
Zn2 Zn2 Zn2 111(6) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -103(8) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 135(9) 25_655 . . 2_655 ?
Sb1 Zn3 Zn2 Sb1 32(15) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 103(8) 33_545 . . 2_655 ?
Sb1 Zn3 Zn2 Sb2 -160(9) 33_545 . . . ?
Sb1 Zn3 Zn2 Sb2 -127(8) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 97(3) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn3 38(8) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 70(8) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -66(2) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 169(13) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -88(16) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -56(20) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn4 173(18) 33_545 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -22(9) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 70(24) 2_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -42(5) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -54(8) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 93(9) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -155(32) 25_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -157(3) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 61(7) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn2 -72(11) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 26(5) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 60(8) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 -104(14) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn2 -76(7) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 152(6) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 27(14) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 161(5) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 129(12) 33_545 . . 33_545 ?
Sb2 Zn3 Zn2 Sb1 160(9) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb1 -97(3) . . . 2_655 ?
Sb2 Zn3 Zn2 Zn3 72(15) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -162.7(16) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn4 -139(4) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn4 105(2) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 -27(25) . . . 17_554 ?
Sb2 Zn3 Zn2 Zn2 -71(4) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn2 55(7) . . . 32 ?
Sb2 Zn3 Zn2 Zn2 -173(7) . . . 6_765 ?
Zn3 Zn3 Zn2 Sb1 66(2) 6_765 . . 2_655 ?
Zn3 Zn3 Zn2 Sb1 -38(8) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 162.7(16) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn3 -125(15) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 24(4) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn4 136(25) 6_765 . . 17_554 ?
Zn3 Zn3 Zn2 Zn4 -92(2) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn2 91(4) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 -142(7) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn2 -10(7) 6_765 . . 6_765 ?
Zn4 Zn3 Zn2 Sb1 -70(24) 17_554 . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 157(3) 25_655 . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 -160(5) . . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 -173(18) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 97(9) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 54(8) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 27(25) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 -63(3) . . . . ?
Zn4 Zn3 Zn2 Sb2 -105(2) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn3 99(26) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 9(18) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 -136(25) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 134(4) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 92(2) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -34(14) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn4 115(4) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -90(25) . . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 158(3) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -112(24) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 133(24) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -133(24) 25_655 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 43(4) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn2 82(7) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -44(28) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -8(10) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 82(28) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 124(9) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -134(5) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -50(7) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -146(30) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -177(5) 25_655 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -27(14) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -129(12) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -152(6) 32 . . 2_655 ?
Zn2 Zn3 Zn2 Sb1 76(7) 6_765 . . 2_655 ?
Zn2 Zn3 Zn2 Sb1 -26(5) 33_545 . . 2_655 ?
Zn2 Zn3 Zn2 Sb1 104(14) 32 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 71(4) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 173(7) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 -55(7) 32 . . . ?
Zn2 Zn3 Zn2 Zn3 -115(13) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -91(4) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 10(7) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 17(10) 32 . . 32 ?
Zn2 Zn3 Zn2 Zn3 143(16) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 142(7) 32 . . 6_765 ?
Zn2 Zn3 Zn2 Zn4 -68(6) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 34(10) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 44(28) 33_545 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 50(7) 32 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 166(11) 32 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 146(30) 6_765 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 -82(7) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -82(28) 32 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 177(5) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn2 132(3) 32 . . 6_765 ?
Zn2 Zn3 Zn2 Zn2 -126(7) 32 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 -132(3) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 -102(6) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn2 102(6) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 126(7) 33_545 . . 32 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P10
_database_code_depnum_ccdc_archive 'CCDC 1486283'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.46'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.6523(13)
_cell_length_b                   11.6523(13)
_cell_length_c                   11.972(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1407.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    838
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       8470000(130000)
_cell_measurement_theta_max      16.90
_cell_measurement_theta_min      4.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.844
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8149.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3306
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        19.307
_diffrn_reflns_theta_max         19.307
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                204
_reflns_number_total             240
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.404
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         240
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+297.8470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63775(19) 0.0000 0.2500 0.0255(7) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1983(2) 0.0189(7) Uani 1 3 d S T P . .
Zn1 Zn 0.8335(3) 0.2547(3) 0.2350(3) 0.0265(12) Uani 0.879(11) 1 d . . . A 1
Zn3 Zn 0.906(3) 0.399(3) 0.243(3) 0.016(6) Uiso 0.079(6) 1 d . . . A 2
Zn4 Zn 0.778(3) 0.200(3) 0.086(3) 0.016(6) Uiso 0.081(6) 1 d . . . A 2
Zn2 Zn 0.903(9) 0.330(10) 0.268(9) 0.016(6) Uiso 0.029(6) 1 d . . . A 2


_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 Zn1 2.590(3) 30_445 ?
Sb1 Zn1 2.590(3) 32 ?
Sb1 Zn3 2.64(3) 32 ?
Sb1 Zn3 2.64(3) 30_445 ?
Sb1 Zn3 2.42(3) 4_545 ?
Sb1 Zn3 2.42(3) 3_665 ?
Sb1 Zn4 2.53(3) 25_655 ?
Sb1 Zn4 2.53(3) 35_645 ?
Sb1 Zn2 2.64(9) 35_645 ?
Sb1 Zn2 2.64(10) 25_655 ?
Sb1 Zn2 2.03(10) 32 ?
Sb1 Zn2 2.03(10) 30_445 ?
Sb2 Sb2 2.753(6) 16_544 ?
Sb2 Zn1 2.568(3) . ?
Sb2 Zn1 2.568(3) 3_665 ?
Sb2 Zn1 2.568(3) 2_655 ?
Sb2 Zn3 2.55(3) 2_655 ?
Sb2 Zn3 2.55(3) . ?
Sb2 Zn3 2.55(3) 3_665 ?
Sb2 Zn4 2.85(3) 17_554 ?
Sb2 Zn4 2.82(3) 2_655 ?
Sb2 Zn4 2.85(3) 18_654 ?
Sb2 Zn4 2.82(3) 3_665 ?
Sb2 Zn4 2.82(3) . ?
Zn1 Sb1 2.689(4) 25_655 ?
Zn1 Sb1 2.590(3) 33_545 ?
Zn1 Zn1 2.621(6) 25_655 ?
Zn3 Sb1 2.73(3) 25_655 ?
Zn3 Sb1 2.42(3) 2_655 ?
Zn3 Sb1 2.64(3) 33_545 ?
Zn3 Zn3 1.91(6) 6_765 ?
Zn3 Zn4 2.90(4) 9_665 ?
Zn3 Zn4 2.78(4) . ?
Zn3 Zn4 3.00(4) 25_655 ?
Zn3 Zn4 2.09(5) 17_554 ?
Zn3 Zn2 2.72(10) 33_545 ?
Zn3 Zn2 2.09(9) 6_765 ?
Zn3 Zn2 0.84(8) . ?
Zn4 Sb1 2.66(3) 15_654 ?
Zn4 Sb1 2.53(3) 25_655 ?
Zn4 Zn3 2.09(5) 17_554 ?
Zn4 Zn4 2.26(5) 18_654 ?
Zn4 Zn4 2.70(5) 17_554 ?
Zn4 Zn4 2.63(6) 25_655 ?
Zn4 Zn2 2.22(10) 25_655 ?
Zn4 Zn2 2.63(11) . ?
Zn4 Zn2 2.73(10) 17_554 ?
Zn2 Sb1 2.03(10) 33_545 ?
Zn2 Sb1 2.64(9) 25_655 ?
Zn2 Zn3 2.09(9) 6_765 ?
Zn2 Zn3 2.72(10) 32 ?
Zn2 Zn4 3.05(8) 36_545 ?
Zn2 Zn4 3.03(11) 9_665 ?
Zn2 Zn4 2.22(10) 25_655 ?
Zn2 Zn4 2.73(10) 17_554 ?
Zn2 Zn2 2.01(17) 6_765 ?

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
Zn1 Sb1 Zn1 130.17(17) 32 30_445 ?
Zn3 Sb1 Zn3 81.0(12) 4_545 30_445 ?
Zn3 Sb1 Zn3 46.5(14) 3_665 4_545 ?
Zn3 Sb1 Zn3 106.0(10) 4_545 32 ?
Zn3 Sb1 Zn3 172.6(12) 30_445 32 ?
Zn3 Sb1 Zn3 106.0(10) 3_665 30_445 ?
Zn3 Sb1 Zn3 81.0(12) 3_665 32 ?
Zn3 Sb1 Zn4 170.9(9) 4_545 25_655 ?
Zn3 Sb1 Zn4 124.5(9) 3_665 25_655 ?
Zn3 Sb1 Zn4 170.9(9) 3_665 35_645 ?
Zn3 Sb1 Zn4 124.5(9) 4_545 35_645 ?
Zn3 Sb1 Zn2 47(2) 30_445 25_655 ?
Zn3 Sb1 Zn2 118.2(19) 3_665 25_655 ?
Zn3 Sb1 Zn2 122(2) 4_545 25_655 ?
Zn3 Sb1 Zn2 122(2) 3_665 35_645 ?
Zn3 Sb1 Zn2 128(2) 32 25_655 ?
Zn3 Sb1 Zn2 118.2(19) 4_545 35_645 ?
Zn3 Sb1 Zn2 47(2) 32 35_645 ?
Zn3 Sb1 Zn2 128(2) 30_445 35_645 ?
Zn4 Sb1 Zn3 68.2(9) 25_655 32 ?
Zn4 Sb1 Zn3 68.2(9) 35_645 30_445 ?
Zn4 Sb1 Zn3 105.2(9) 25_655 30_445 ?
Zn4 Sb1 Zn3 105.2(9) 35_645 32 ?
Zn4 Sb1 Zn4 64.5(12) 25_655 35_645 ?
Zn4 Sb1 Zn2 61(2) 25_655 25_655 ?
Zn4 Sb1 Zn2 64(2) 25_655 35_645 ?
Zn4 Sb1 Zn2 64(2) 35_645 25_655 ?
Zn4 Sb1 Zn2 61(2) 35_645 35_645 ?
Zn2 Sb1 Zn3 170(3) 30_445 32 ?
Zn2 Sb1 Zn3 75(3) 32 3_665 ?
Zn2 Sb1 Zn3 170(3) 32 30_445 ?
Zn2 Sb1 Zn3 92(3) 32 4_545 ?
Zn2 Sb1 Zn3 92(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 15(3) 30_445 30_445 ?
Zn2 Sb1 Zn3 75(3) 30_445 4_545 ?
Zn2 Sb1 Zn3 15(3) 32 32 ?
Zn2 Sb1 Zn4 82(3) 30_445 35_645 ?
Zn2 Sb1 Zn4 82(3) 32 25_655 ?
Zn2 Sb1 Zn4 110(3) 32 35_645 ?
Zn2 Sb1 Zn4 110(3) 30_445 25_655 ?
Zn2 Sb1 Zn2 114(4) 25_655 35_645 ?
Zn2 Sb1 Zn2 142.6(16) 30_445 35_645 ?
Zn2 Sb1 Zn2 49(4) 32 35_645 ?
Zn2 Sb1 Zn2 49(4) 30_445 25_655 ?
Zn2 Sb1 Zn2 166(6) 32 30_445 ?
Zn2 Sb1 Zn2 142.6(16) 32 25_655 ?
Sb2 Sb2 Zn4 60.3(6) 16_544 17_554 ?
Sb2 Sb2 Zn4 61.6(6) 16_544 2_655 ?
Sb2 Sb2 Zn4 61.6(6) 16_544 3_665 ?
Sb2 Sb2 Zn4 60.3(6) 16_544 18_654 ?
Sb2 Sb2 Zn4 61.6(6) 16_544 . ?
Zn1 Sb2 Sb2 99.83(10) . 16_544 ?
Zn1 Sb2 Sb2 99.83(10) 2_655 16_544 ?
Zn1 Sb2 Sb2 99.83(10) 3_665 16_544 ?
Zn1 Sb2 Zn1 117.15(6) 3_665 2_655 ?
Zn1 Sb2 Zn1 117.15(6) . 2_655 ?
Zn1 Sb2 Zn1 117.15(6) . 3_665 ?
Zn3 Sb2 Sb2 102.3(7) 3_665 16_544 ?
Zn3 Sb2 Sb2 102.3(7) . 16_544 ?
Zn3 Sb2 Sb2 102.3(7) 2_655 16_544 ?
Zn3 Sb2 Zn3 115.6(5) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.6(5) . 2_655 ?
Zn3 Sb2 Zn3 115.6(5) . 3_665 ?
Zn3 Sb2 Zn4 62.0(9) 2_655 2_655 ?
Zn3 Sb2 Zn4 80.1(9) . 2_655 ?
Zn3 Sb2 Zn4 62.0(9) . . ?
Zn3 Sb2 Zn4 160.6(10) 2_655 . ?
Zn3 Sb2 Zn4 137.0(9) 3_665 17_554 ?
Zn3 Sb2 Zn4 160.6(10) . 3_665 ?
Zn3 Sb2 Zn4 137.0(9) 2_655 18_654 ?
Zn3 Sb2 Zn4 62.0(9) 3_665 3_665 ?
Zn3 Sb2 Zn4 45.2(10) . 17_554 ?
Zn3 Sb2 Zn4 80.1(9) 2_655 3_665 ?
Zn3 Sb2 Zn4 106.8(9) 2_655 17_554 ?
Zn3 Sb2 Zn4 80.1(9) 3_665 . ?
Zn3 Sb2 Zn4 160.6(10) 3_665 2_655 ?
Zn3 Sb2 Zn4 106.8(9) . 18_654 ?
Zn3 Sb2 Zn4 45.2(10) 3_665 18_654 ?
Zn4 Sb2 Zn4 56.9(11) 3_665 18_654 ?
Zn4 Sb2 Zn4 121.7(5) 2_655 18_654 ?
Zn4 Sb2 Zn4 46.8(11) 2_655 17_554 ?
Zn4 Sb2 Zn4 99.3(8) . 2_655 ?
Zn4 Sb2 Zn4 46.8(11) . 18_654 ?
Zn4 Sb2 Zn4 97.6(8) 18_654 17_554 ?
Zn4 Sb2 Zn4 121.7(5) 3_665 17_554 ?
Zn4 Sb2 Zn4 99.3(8) . 3_665 ?
Zn4 Sb2 Zn4 99.3(8) 2_655 3_665 ?
Zn4 Sb2 Zn4 56.9(11) . 17_554 ?
Sb1 Zn1 Sb1 106.17(12) 33_545 . ?
Sb1 Zn1 Sb1 99.61(9) 33_545 25_655 ?
Sb1 Zn1 Sb1 121.76(11) 25_655 . ?
Sb1 Zn1 Zn1 117.25(17) 33_545 25_655 ?
Sb2 Zn1 Sb1 123.90(13) . 33_545 ?
Sb2 Zn1 Sb1 115.22(14) . 25_655 ?
Sb2 Zn1 Sb1 91.68(10) . . ?
Sb2 Zn1 Zn1 117.86(19) . 25_655 ?
Zn1 Zn1 Sb1 60.73(12) 25_655 . ?
Zn1 Zn1 Sb1 61.03(12) 25_655 25_655 ?
Sb1 Zn3 Sb1 113.2(12) 2_655 33_545 ?
Sb1 Zn3 Sb1 97.5(10) 33_545 25_655 ?
Sb1 Zn3 Sb1 110.1(11) 2_655 25_655 ?
Sb1 Zn3 Sb2 98.9(11) 2_655 . ?
Sb1 Zn3 Zn4 136.8(15) 2_655 . ?
Sb1 Zn3 Zn4 111.3(11) 25_655 9_665 ?
Sb1 Zn3 Zn4 56.0(9) 33_545 25_655 ?
Sb1 Zn3 Zn4 109.1(12) 33_545 . ?
Sb1 Zn3 Zn4 160.0(13) 2_655 25_655 ?
Sb1 Zn3 Zn4 54.7(8) 25_655 . ?
Sb1 Zn3 Zn4 59.5(9) 25_655 25_655 ?
Sb1 Zn3 Zn4 54.2(8) 33_545 9_665 ?
Sb1 Zn3 Zn4 59.2(8) 2_655 9_665 ?
Sb1 Zn3 Zn2 83(2) 33_545 33_545 ?
Sb1 Zn3 Zn2 46(2) 2_655 33_545 ?
Sb2 Zn3 Sb1 122.8(12) . 33_545 ?
Sb2 Zn3 Sb1 114.6(12) . 25_655 ?
Sb2 Zn3 Zn4 63.8(9) . . ?
Sb2 Zn3 Zn4 101.1(10) . 25_655 ?
Sb2 Zn3 Zn4 133.8(13) . 9_665 ?
Sb2 Zn3 Zn2 88.2(19) . 33_545 ?
Zn3 Zn3 Sb1 71.7(16) 6_765 33_545 ?
Zn3 Zn3 Sb1 66.8(7) 6_765 2_655 ?
Zn3 Zn3 Sb1 66.6(15) 6_765 25_655 ?
Zn3 Zn3 Sb2 163.8(15) 6_765 . ?
Zn3 Zn3 Zn4 46.2(17) 6_765 9_665 ?
Zn3 Zn3 Zn4 93.2(7) 6_765 25_655 ?
Zn3 Zn3 Zn4 121.1(19) 6_765 . ?
Zn3 Zn3 Zn4 93(2) 6_765 17_554 ?
Zn3 Zn3 Zn2 87(2) 6_765 33_545 ?
Zn3 Zn3 Zn2 24(2) 6_765 6_765 ?
Zn4 Zn3 Sb1 61.7(11) 17_554 25_655 ?
Zn4 Zn3 Sb1 71.8(12) 17_554 2_655 ?
Zn4 Zn3 Sb1 158.2(16) 17_554 33_545 ?
Zn4 Zn3 Sb2 75.2(12) 17_554 . ?
Zn4 Zn3 Zn4 124.4(15) 17_554 9_665 ?
Zn4 Zn3 Zn4 106.6(11) 9_665 25_655 ?
Zn4 Zn3 Zn4 111.9(17) 17_554 25_655 ?
Zn4 Zn3 Zn4 65.7(14) 17_554 . ?
Zn4 Zn3 Zn4 54.0(12) . 25_655 ?
Zn4 Zn3 Zn4 159.2(14) . 9_665 ?
Zn4 Zn3 Zn2 112(3) 17_554 33_545 ?
Zn2 Zn3 Sb1 151(2) 33_545 25_655 ?
Zn2 Zn3 Sb1 89(2) 6_765 2_655 ?
Zn2 Zn3 Sb1 37(8) . 33_545 ?
Zn2 Zn3 Sb1 67(3) 6_765 33_545 ?
Zn2 Zn3 Sb1 48(3) 6_765 25_655 ?
Zn2 Zn3 Sb1 150(8) . 2_655 ?
Zn2 Zn3 Sb1 75(7) . 25_655 ?
Zn2 Zn3 Sb2 162(3) 6_765 . ?
Zn2 Zn3 Sb2 106(7) . . ?
Zn2 Zn3 Zn3 90(7) . 6_765 ?
Zn2 Zn3 Zn4 152(2) 33_545 . ?
Zn2 Zn3 Zn4 72(8) . . ?
Zn2 Zn3 Zn4 136(3) 33_545 25_655 ?
Zn2 Zn3 Zn4 20(7) . 25_655 ?
Zn2 Zn3 Zn4 71(2) 6_765 25_655 ?
Zn2 Zn3 Zn4 91(8) . 9_665 ?
Zn2 Zn3 Zn4 100(3) 6_765 . ?
Zn2 Zn3 Zn4 46(2) 33_545 9_665 ?
Zn2 Zn3 Zn4 64(3) 6_765 9_665 ?
Zn2 Zn3 Zn4 131(8) . 17_554 ?
Zn2 Zn3 Zn4 93(3) 6_765 17_554 ?
Zn2 Zn3 Zn2 116(6) . 33_545 ?
Zn2 Zn3 Zn2 109(3) 6_765 33_545 ?
Zn2 Zn3 Zn2 72(7) . 6_765 ?
Sb1 Zn4 Sb1 94.0(8) 15_654 . ?
Sb1 Zn4 Sb1 121.9(11) 25_655 . ?
Sb1 Zn4 Sb1 109.0(10) 25_655 15_654 ?
Sb1 Zn4 Sb2 132.9(10) 15_654 . ?
Sb1 Zn4 Sb2 112.0(10) 25_655 . ?
Sb1 Zn4 Zn3 170.2(13) 15_654 . ?
Sb1 Zn4 Zn3 61.7(9) 25_655 . ?
Sb1 Zn4 Zn4 67.0(11) 25_655 25_655 ?
Sb1 Zn4 Zn4 128.8(18) 15_654 17_554 ?
Sb1 Zn4 Zn4 57.7(6) 25_655 17_554 ?
Sb1 Zn4 Zn2 72(2) 15_654 17_554 ?
Sb1 Zn4 Zn2 62(2) 25_655 . ?
Sb1 Zn4 Zn2 60.2(19) 25_655 17_554 ?
Sb2 Zn4 Sb1 83.6(8) . . ?
Zn3 Zn4 Sb1 59.9(11) 17_554 15_654 ?
Zn3 Zn4 Sb1 71.6(11) 17_554 25_655 ?
Zn3 Zn4 Sb1 153.9(15) 17_554 . ?
Zn3 Zn4 Sb1 93.8(11) . . ?
Zn3 Zn4 Sb2 54.2(8) . . ?
Zn3 Zn4 Sb2 113.5(13) 17_554 . ?
Zn3 Zn4 Zn3 112.2(14) 17_554 . ?
Zn3 Zn4 Zn4 69.4(15) 17_554 17_554 ?
Zn3 Zn4 Zn4 132.0(19) 17_554 25_655 ?
Zn3 Zn4 Zn4 105(2) 17_554 18_654 ?
Zn3 Zn4 Zn2 125(2) 17_554 . ?
Zn3 Zn4 Zn2 13(2) 17_554 17_554 ?
Zn3 Zn4 Zn2 97(3) 17_554 25_655 ?
Zn4 Zn4 Sb1 112.8(14) 25_655 15_654 ?
Zn4 Zn4 Sb1 136.4(18) 17_554 . ?
Zn4 Zn4 Sb1 176.5(18) 18_654 25_655 ?
Zn4 Zn4 Sb1 61.6(11) 18_654 . ?
Zn4 Zn4 Sb1 54.9(10) 25_655 . ?
Zn4 Zn4 Sb1 70.3(12) 18_654 15_654 ?
Zn4 Zn4 Sb2 62.2(8) 17_554 . ?
Zn4 Zn4 Sb2 67.4(9) 18_654 . ?
Zn4 Zn4 Sb2 103.9(16) 25_655 . ?
Zn4 Zn4 Zn3 44.9(12) 17_554 . ?
Zn4 Zn4 Zn3 67.3(14) 25_655 . ?
Zn4 Zn4 Zn3 118.9(16) 18_654 . ?
Zn4 Zn4 Zn4 119.92(15) 18_654 17_554 ?
Zn4 Zn4 Zn4 105.8(17) 25_655 17_554 ?
Zn4 Zn4 Zn4 116(2) 18_654 25_655 ?
Zn4 Zn4 Zn2 120(3) 18_654 . ?
Zn4 Zn4 Zn2 125(2) 25_655 17_554 ?
Zn4 Zn4 Zn2 50(2) 25_655 . ?
Zn4 Zn4 Zn2 117(3) 18_654 17_554 ?
Zn4 Zn4 Zn2 58(2) 17_554 17_554 ?
Zn2 Zn4 Sb1 48(3) 25_655 15_654 ?
Zn2 Zn4 Sb1 165(2) 17_554 . ?
Zn2 Zn4 Sb1 162(2) . 15_654 ?
Zn2 Zn4 Sb1 61(3) 25_655 . ?
Zn2 Zn4 Sb1 80(2) . . ?
Zn2 Zn4 Sb1 96(2) 25_655 25_655 ?
Zn2 Zn4 Sb2 110(2) 17_554 . ?
Zn2 Zn4 Sb2 144(3) 25_655 . ?
Zn2 Zn4 Sb2 64.0(18) . . ?
Zn2 Zn4 Zn3 99(2) 17_554 . ?
Zn2 Zn4 Zn3 132(3) 25_655 . ?
Zn2 Zn4 Zn3 17.7(18) . . ?
Zn2 Zn4 Zn4 65(3) 25_655 25_655 ?
Zn2 Zn4 Zn4 153(2) 25_655 17_554 ?
Zn2 Zn4 Zn4 61(2) . 17_554 ?
Zn2 Zn4 Zn4 86(2) 25_655 18_654 ?
Zn2 Zn4 Zn2 115(3) 25_655 . ?
Zn2 Zn4 Zn2 111(3) . 17_554 ?
Zn2 Zn4 Zn2 104(3) 25_655 17_554 ?
Sb1 Zn2 Sb1 119(3) 33_545 25_655 ?
Sb1 Zn2 Sb2 134(4) 33_545 . ?
Sb1 Zn2 Sb2 106(3) 25_655 . ?
Sb1 Zn2 Zn3 59(3) 33_545 32 ?
Sb1 Zn2 Zn3 141(4) 25_655 32 ?
Sb1 Zn2 Zn3 83(4) 33_545 6_765 ?
Sb1 Zn2 Zn4 55.2(17) 25_655 36_545 ?
Sb1 Zn2 Zn4 141(5) 33_545 . ?
Sb1 Zn2 Zn4 110(3) 25_655 9_665 ?
Sb1 Zn2 Zn4 155(5) 33_545 17_554 ?
Sb1 Zn2 Zn4 56(3) 33_545 9_665 ?
Sb1 Zn2 Zn4 56(2) 25_655 17_554 ?
Sb1 Zn2 Zn4 65(2) 33_545 36_545 ?
Sb1 Zn2 Zn4 77(3) 33_545 25_655 ?
Sb2 Zn2 Zn4 116(3) . 9_665 ?
Sb2 Zn2 Zn4 155(4) . 36_545 ?
Zn3 Zn2 Sb1 128(10) . 33_545 ?
Zn3 Zn2 Sb1 66(3) 6_765 25_655 ?
Zn3 Zn2 Sb1 87(7) . 25_655 ?
Zn3 Zn2 Sb2 124(4) 6_765 . ?
Zn3 Zn2 Sb2 82(2) 32 . ?
Zn3 Zn2 Sb2 58(6) . . ?
Zn3 Zn2 Zn3 140(5) 6_765 32 ?
Zn3 Zn2 Zn3 66(6) . 6_765 ?
Zn3 Zn2 Zn3 127(7) . 32 ?
Zn3 Zn2 Zn4 153(10) . 25_655 ?
Zn3 Zn2 Zn4 120(4) 6_765 . ?
Zn3 Zn2 Zn4 102(3) 32 36_545 ?
Zn3 Zn2 Zn4 73(3) 6_765 17_554 ?
Zn3 Zn2 Zn4 129(7) . 36_545 ?
Zn3 Zn2 Zn4 142(3) 32 17_554 ?
Zn3 Zn2 Zn4 44(2) 6_765 9_665 ?
Zn3 Zn2 Zn4 115(4) 6_765 25_655 ?
Zn3 Zn2 Zn4 99(3) 32 9_665 ?
Zn3 Zn2 Zn4 91(8) . . ?
Zn3 Zn2 Zn4 68(2) 6_765 36_545 ?
Zn3 Zn2 Zn4 73(7) . 9_665 ?
Zn3 Zn2 Zn4 35(6) . 17_554 ?
Zn3 Zn2 Zn2 84(6) . 6_765 ?
Zn4 Zn2 Sb1 71(3) 25_655 25_655 ?
Zn4 Zn2 Sb1 57(2) . 25_655 ?
Zn4 Zn2 Sb2 61(2) . . ?
Zn4 Zn2 Sb2 113(4) 25_655 . ?
Zn4 Zn2 Sb2 60.9(19) 17_554 . ?
Zn4 Zn2 Zn3 99(3) . 32 ?
Zn4 Zn2 Zn3 71(3) 25_655 32 ?
Zn4 Zn2 Zn4 101(3) 17_554 9_665 ?
Zn4 Zn2 Zn4 110(3) 17_554 36_545 ?
Zn4 Zn2 Zn4 94(3) . 36_545 ?
Zn4 Zn2 Zn4 60(2) . 17_554 ?
Zn4 Zn2 Zn4 89(2) 9_665 36_545 ?
Zn4 Zn2 Zn4 128(4) 25_655 9_665 ?
Zn4 Zn2 Zn4 65(3) 25_655 . ?
Zn4 Zn2 Zn4 161(4) . 9_665 ?
Zn4 Zn2 Zn4 118(4) 25_655 17_554 ?
Zn4 Zn2 Zn4 47.5(19) 25_655 36_545 ?
Zn2 Zn2 Sb1 50(4) 6_765 25_655 ?
Zn2 Zn2 Sb1 82(6) 6_765 33_545 ?
Zn2 Zn2 Sb2 138(5) 6_765 . ?
Zn2 Zn2 Zn3 24(2) 6_765 6_765 ?
Zn2 Zn2 Zn3 140(6) 6_765 32 ?
Zn2 Zn2 Zn4 92(2) 6_765 25_655 ?
Zn2 Zn2 Zn4 47(2) 6_765 36_545 ?
Zn2 Zn2 Zn4 78(5) 6_765 17_554 ?
Zn2 Zn2 Zn4 107(7) 6_765 . ?
Zn2 Zn2 Zn4 62(4) 6_765 9_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 19(18) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 -124(8) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Sb1 124(8) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 -105(11) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Sb2 -112(2) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 143(13) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 124(7) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn3 66(3) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -39(11) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -159(10) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -59(8) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 77(10) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 96(12) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn4 -86(11) 33_545 . . 36_545 ?
Sb1 Zn3 Zn2 Zn4 -139(14) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -67(17) 2_655 . . 36_545 ?
Sb1 Zn3 Zn2 Zn4 -34(16) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -12(8) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -162(10) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -57(2) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -133(15) 2_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 7(11) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -152(5) 33_545 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 111.9(19) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 38(7) 25_655 . . 36_545 ?
Sb1 Zn3 Zn2 Zn4 -158(24) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 178(9) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 -28(8) 25_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn2 -55(14) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 50(4) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 -75(8) 33_545 . . 6_765 ?
Sb2 Zn3 Zn2 Sb1 112(2) . . . 25_655 ?
Sb2 Zn3 Zn2 Sb1 -124(7) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn3 178(4) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn3 -47(10) . . . 32 ?
Sb2 Zn3 Zn2 Zn4 78(17) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 150(7) . . . 36_545 ?
Sb2 Zn3 Zn2 Zn4 -136(3) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn4 55(4) . . . . ?
Sb2 Zn3 Zn2 Zn4 84(7) . . . 17_554 ?
Sb2 Zn3 Zn2 Zn2 162(4) . . . 6_765 ?
Zn3 Zn3 Zn2 Sb1 -66(3) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Sb1 59(8) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 -178(4) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn3 136(8) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 -123(3) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn4 -28(9) 6_765 . . 36_545 ?
Zn3 Zn3 Zn2 Zn4 -99(17) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn4 -93(6) 6_765 . . 17_554 ?
Zn3 Zn3 Zn2 Zn4 46.2(17) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn2 -16(5) 6_765 . . 6_765 ?
Zn4 Zn3 Zn2 Sb1 34(16) 25_655 . . 25_655 ?
Zn4 Zn3 Zn2 Sb1 12(8) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 57(2) . . . 25_655 ?
Zn4 Zn3 Zn2 Sb1 152(5) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 158(24) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 28(8) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Sb1 -111.9(19) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Sb1 -178(9) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 -78(17) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -55(4) . . . . ?
Zn4 Zn3 Zn2 Sb2 136(3) 9_665 . . . ?
Zn4 Zn3 Zn2 Sb2 -84(7) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn3 -125(23) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 -131(6) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 -46.2(17) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -101(9) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 89(8) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn3 99(17) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 93(6) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 123(3) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn4 72(16) 25_655 . . 36_545 ?
Zn4 Zn3 Zn2 Zn4 146(17) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -140(6) 9_665 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -6(23) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -29(8) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 -169(2) 9_665 . . . ?
Zn4 Zn3 Zn2 Zn4 95(9) . . . 36_545 ?
Zn4 Zn3 Zn2 Zn4 -24(16) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn4 66(13) 17_554 . . 36_545 ?
Zn4 Zn3 Zn2 Zn4 140(6) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 29(8) . . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -74(9) 9_665 . . 36_545 ?
Zn4 Zn3 Zn2 Zn4 6(23) 25_655 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -146(17) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 169(2) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 24(16) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn2 -62(5) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 83(17) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 77(9) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 107(6) . . . 6_765 ?
Zn2 Zn3 Zn2 Sb1 -50(4) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Sb1 -152(4) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Sb1 75(8) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -28(11) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 96(5) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 -162(4) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn3 -86(5) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 152(13) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 49(11) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 16(5) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn4 174(13) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -77(9) 6_765 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 -40(4) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -12(5) 6_765 . . 36_545 ?
Zn2 Zn3 Zn2 Zn4 -114(9) 33_545 . . 36_545 ?
Zn2 Zn3 Zn2 Zn4 -107(6) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn4 -83(17) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 151(3) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn4 -180(10) 33_545 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 62(5) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn2 -102(6) 33_545 . . 6_765 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P11
_database_code_depnum_ccdc_archive 'CCDC 1486284'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.41'
_chemical_formula_weight         6163.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.6305(13)
_cell_length_b                   11.6305(13)
_cell_length_c                   11.956(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1400.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    805
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       8890000(140000)
_cell_measurement_theta_max      16.93
_cell_measurement_theta_min      4.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.917
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8374.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3298
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        19.213
_diffrn_reflns_theta_max         19.213
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                197
_reflns_number_total             238
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.068
_refine_diff_density_min         -2.486
_refine_diff_density_rms         0.592
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+304.0727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn4) = Uiso(Zn2) = Uiso(Zn3)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6375(2) 0.0000 0.2500 0.0282(10) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1985(3) 0.0181(10) Uani 1 3 d S T P . .
Zn1 Zn 0.8339(3) 0.2554(3) 0.2341(4) 0.0286(14) Uani 0.887(12) 1 d . . . A 1
Zn3 Zn 0.907(3) 0.400(3) 0.231(4) 0.013(7) Uiso 0.073(7) 1 d . . . A 2
Zn4 Zn 0.781(3) 0.203(3) 0.087(3) 0.013(7) Uiso 0.076(8) 1 d . . . A 2
Zn2 Zn 0.846(8) 0.330(8) 0.308(9) 0.013(7) Uiso 0.031(6) 1 d . . . A 2


_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 Zn1 2.592(4) 32 ?
Sb1 Zn1 2.678(4) 35_645 ?
Sb1 Zn1 2.678(4) 25_655 ?
Sb1 Zn1 2.592(4) 30_445 ?
Sb1 Zn3 2.61(4) 25_655 ?
Sb1 Zn3 2.42(3) 4_545 ?
Sb1 Zn3 2.42(3) 3_665 ?
Sb1 Zn3 2.61(4) 35_645 ?
Sb1 Zn4 2.50(3) 25_655 ?
Sb1 Zn4 2.50(3) 35_645 ?
Sb1 Zn2 2.08(9) 30_445 ?
Sb1 Zn2 2.08(9) 32 ?
Sb2 Sb2 2.754(7) 16_544 ?
Sb2 Zn1 2.559(4) 3_665 ?
Sb2 Zn1 2.559(4) 2_655 ?
Sb2 Zn1 2.559(4) . ?
Sb2 Zn3 2.53(4) 3_665 ?
Sb2 Zn3 2.53(4) . ?
Sb2 Zn3 2.53(4) 2_655 ?
Sb2 Zn4 2.80(3) 2_655 ?
Sb2 Zn4 2.80(3) . ?
Sb2 Zn2 2.48(8) . ?
Sb2 Zn2 2.48(8) 3_665 ?
Sb2 Zn2 2.48(8) 2_655 ?
Zn1 Sb1 2.592(4) 33_545 ?
Zn1 Sb1 2.678(4) 25_655 ?
Zn1 Zn1 2.614(7) 25_655 ?
Zn3 Sb1 2.75(4) 33_545 ?
Zn3 Sb1 2.61(4) 25_655 ?
Zn3 Sb1 2.42(3) 2_655 ?
Zn3 Zn3 1.94(7) 6_765 ?
Zn3 Zn4 2.64(5) . ?
Zn3 Zn4 3.00(5) 9_665 ?
Zn3 Zn4 3.03(5) 25_655 ?
Zn3 Zn4 1.94(6) 17_554 ?
Zn3 Zn2 2.32(9) 33_545 ?
Zn3 Zn2 2.58(8) 6_765 ?
Zn3 Zn2 1.20(11) . ?
Zn4 Sb1 2.68(4) 15_654 ?
Zn4 Sb1 2.50(3) 25_655 ?
Zn4 Sb2 2.84(3) 16_544 ?
Zn4 Zn3 1.94(6) 17_554 ?
Zn4 Zn4 2.30(7) 18_654 ?
Zn4 Zn4 2.63(7) 25_655 ?
Zn4 Zn4 2.62(7) 17_554 ?
Zn4 Zn2 2.69(9) 25_655 ?
Zn4 Zn2 2.94(10) . ?
Zn2 Sb1 2.08(9) 33_545 ?
Zn2 Sb2 2.84(9) 31_655 ?
Zn2 Zn3 2.32(9) 32 ?
Zn2 Zn3 2.58(8) 6_765 ?
Zn2 Zn4 3.04(11) 17_554 ?
Zn2 Zn4 3.03(9) 9_665 ?
Zn2 Zn4 2.69(9) 25_655 ?
Zn2 Zn2 2.19(10) 33_545 ?
Zn2 Zn2 2.19(10) 32 ?

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
Zn1 Sb1 Zn1 130.8(2) 32 30_445 ?
Zn1 Sb1 Zn1 79.42(12) 32 35_645 ?
Zn1 Sb1 Zn1 138.52(8) 32 25_655 ?
Zn1 Sb1 Zn1 79.42(12) 30_445 25_655 ?
Zn1 Sb1 Zn1 138.52(8) 30_445 35_645 ?
Zn1 Sb1 Zn1 94.48(19) 25_655 35_645 ?
Zn3 Sb1 Zn3 132.1(6) 4_545 35_645 ?
Zn3 Sb1 Zn3 47.1(17) 4_545 3_665 ?
Zn3 Sb1 Zn3 92.2(17) 25_655 35_645 ?
Zn3 Sb1 Zn3 126.9(12) 3_665 35_645 ?
Zn3 Sb1 Zn3 126.9(12) 4_545 25_655 ?
Zn3 Sb1 Zn3 132.1(6) 3_665 25_655 ?
Zn3 Sb1 Zn4 170.2(12) 3_665 35_645 ?
Zn3 Sb1 Zn4 125.2(11) 3_665 25_655 ?
Zn3 Sb1 Zn4 125.2(11) 4_545 35_645 ?
Zn3 Sb1 Zn4 170.2(12) 4_545 25_655 ?
Zn4 Sb1 Zn3 62.2(12) 35_645 35_645 ?
Zn4 Sb1 Zn3 62.2(12) 25_655 25_655 ?
Zn4 Sb1 Zn3 44.4(12) 35_645 25_655 ?
Zn4 Sb1 Zn3 44.4(12) 25_655 35_645 ?
Zn4 Sb1 Zn4 63.2(14) 25_655 35_645 ?
Zn2 Sb1 Zn3 61(2) 32 3_665 ?
Zn2 Sb1 Zn3 88(2) 32 4_545 ?
Zn2 Sb1 Zn3 61(2) 30_445 4_545 ?
Zn2 Sb1 Zn3 65(2) 30_445 25_655 ?
Zn2 Sb1 Zn3 65(2) 32 35_645 ?
Zn2 Sb1 Zn3 143(2) 32 25_655 ?
Zn2 Sb1 Zn3 143(2) 30_445 35_645 ?
Zn2 Sb1 Zn3 88(2) 30_445 3_665 ?
Zn2 Sb1 Zn4 128(2) 30_445 25_655 ?
Zn2 Sb1 Zn4 128(2) 32 35_645 ?
Zn2 Sb1 Zn4 82(2) 30_445 35_645 ?
Zn2 Sb1 Zn4 82(2) 32 25_655 ?
Zn2 Sb1 Zn2 148(4) 32 30_445 ?
Sb2 Sb2 Zn4 61.5(8) 16_544 . ?
Sb2 Sb2 Zn4 61.5(8) 16_544 2_655 ?
Zn1 Sb2 Sb2 99.58(12) . 16_544 ?
Zn1 Sb2 Sb2 99.58(12) 3_665 16_544 ?
Zn1 Sb2 Sb2 99.58(12) 2_655 16_544 ?
Zn1 Sb2 Zn1 117.29(7) . 3_665 ?
Zn1 Sb2 Zn1 117.29(7) . 2_655 ?
Zn1 Sb2 Zn1 117.29(7) 3_665 2_655 ?
Zn3 Sb2 Sb2 98.7(10) 2_655 16_544 ?
Zn3 Sb2 Sb2 98.7(10) 3_665 16_544 ?
Zn3 Sb2 Sb2 98.7(10) . 16_544 ?
Zn3 Sb2 Zn3 117.7(5) . 3_665 ?
Zn3 Sb2 Zn3 117.7(5) . 2_655 ?
Zn3 Sb2 Zn3 117.7(5) 3_665 2_655 ?
Zn3 Sb2 Zn4 157.1(12) 2_655 . ?
Zn3 Sb2 Zn4 78.9(11) 3_665 . ?
Zn3 Sb2 Zn4 157.1(12) 3_665 2_655 ?
Zn3 Sb2 Zn4 59.2(11) . . ?
Zn3 Sb2 Zn4 78.9(11) . 2_655 ?
Zn3 Sb2 Zn4 59.2(11) 2_655 2_655 ?
Zn4 Sb2 Zn4 99.1(10) . 2_655 ?
Zn2 Sb2 Sb2 122(2) . 16_544 ?
Zn2 Sb2 Sb2 122(2) 3_665 16_544 ?
Zn2 Sb2 Sb2 122(2) 2_655 16_544 ?
Zn2 Sb2 Zn3 97(2) . 3_665 ?
Zn2 Sb2 Zn3 122(2) 2_655 3_665 ?
Zn2 Sb2 Zn3 122(2) 3_665 . ?
Zn2 Sb2 Zn3 28(2) 2_655 2_655 ?
Zn2 Sb2 Zn3 28(2) 3_665 3_665 ?
Zn2 Sb2 Zn3 122(2) . 2_655 ?
Zn2 Sb2 Zn3 97(2) 2_655 . ?
Zn2 Sb2 Zn3 97(2) 3_665 2_655 ?
Zn2 Sb2 Zn3 28(2) . . ?
Zn2 Sb2 Zn4 67(2) . . ?
Zn2 Sb2 Zn4 104(2) 3_665 . ?
Zn2 Sb2 Zn4 154.9(19) 3_665 2_655 ?
Zn2 Sb2 Zn4 67(2) 2_655 2_655 ?
Zn2 Sb2 Zn4 154.9(19) 2_655 . ?
Zn2 Sb2 Zn4 104(2) . 2_655 ?
Zn2 Sb2 Zn2 95(3) . 2_655 ?
Zn2 Sb2 Zn2 95(3) 3_665 2_655 ?
Zn2 Sb2 Zn2 95(3) . 3_665 ?
Sb1 Zn1 Sb1 121.85(13) 25_655 . ?
Sb1 Zn1 Sb1 105.71(15) 33_545 . ?
Sb1 Zn1 Sb1 99.70(12) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.9(2) 33_545 25_655 ?
Sb2 Zn1 Sb1 91.52(12) . . ?
Sb2 Zn1 Sb1 123.72(16) . 33_545 ?
Sb2 Zn1 Sb1 115.74(17) . 25_655 ?
Sb2 Zn1 Zn1 118.2(2) . 25_655 ?
Zn1 Zn1 Sb1 60.50(14) 25_655 . ?
Zn1 Zn1 Sb1 61.35(15) 25_655 25_655 ?
Sb1 Zn3 Sb1 113.8(14) 2_655 25_655 ?
Sb1 Zn3 Sb1 97.2(12) 25_655 33_545 ?
Sb1 Zn3 Sb1 109.1(14) 2_655 33_545 ?
Sb1 Zn3 Sb2 99.3(13) 2_655 . ?
Sb1 Zn3 Zn4 55.0(10) 33_545 25_655 ?
Sb1 Zn3 Zn4 58.2(10) 2_655 9_665 ?
Sb1 Zn3 Zn4 51.3(10) 33_545 9_665 ?
Sb1 Zn3 Zn4 56.8(11) 25_655 . ?
Sb1 Zn3 Zn4 110.8(13) 25_655 9_665 ?
Sb1 Zn3 Zn4 60.6(11) 25_655 25_655 ?
Sb1 Zn3 Zn4 142.0(19) 2_655 . ?
Sb1 Zn3 Zn4 159.0(16) 2_655 25_655 ?
Sb1 Zn3 Zn2 79(2) 2_655 6_765 ?
Sb2 Zn3 Sb1 118.7(14) . 33_545 ?
Sb2 Zn3 Sb1 119.3(15) . 25_655 ?
Sb2 Zn3 Zn4 100.8(13) . 25_655 ?
Sb2 Zn3 Zn4 129.9(16) . 9_665 ?
Sb2 Zn3 Zn4 65.6(11) . . ?
Sb2 Zn3 Zn2 161(3) . 6_765 ?
Zn3 Zn3 Sb1 72.8(18) 6_765 25_655 ?
Zn3 Zn3 Sb1 66.4(8) 6_765 2_655 ?
Zn3 Zn3 Sb1 65.1(19) 6_765 33_545 ?
Zn3 Zn3 Sb2 165.0(13) 6_765 . ?
Zn3 Zn3 Zn4 93.0(9) 6_765 25_655 ?
Zn3 Zn3 Zn4 128(2) 6_765 . ?
Zn3 Zn3 Zn4 39.2(19) 6_765 9_665 ?
Zn3 Zn3 Zn2 95(3) 6_765 33_545 ?
Zn3 Zn3 Zn2 26(3) 6_765 6_765 ?
Zn4 Zn3 Sb1 108.7(14) . 33_545 ?
Zn4 Zn3 Sb1 161(2) 17_554 33_545 ?
Zn4 Zn3 Sb1 75.1(16) 17_554 2_655 ?
Zn4 Zn3 Sb1 64.7(15) 17_554 25_655 ?
Zn4 Zn3 Sb2 77.9(16) 17_554 . ?
Zn4 Zn3 Zn3 102(3) 17_554 6_765 ?
Zn4 Zn3 Zn4 115(2) 17_554 25_655 ?
Zn4 Zn3 Zn4 103.4(13) 9_665 25_655 ?
Zn4 Zn3 Zn4 54.7(15) . 25_655 ?
Zn4 Zn3 Zn4 67.8(19) 17_554 . ?
Zn4 Zn3 Zn4 127(2) 17_554 9_665 ?
Zn4 Zn3 Zn4 157.5(17) . 9_665 ?
Zn4 Zn3 Zn2 111(3) 17_554 33_545 ?
Zn4 Zn3 Zn2 83(3) 17_554 6_765 ?
Zn2 Zn3 Sb1 123(5) . 25_655 ?
Zn2 Zn3 Sb1 85(3) 33_545 33_545 ?
Zn2 Zn3 Sb1 80(2) 6_765 33_545 ?
Zn2 Zn3 Sb1 118(5) . 2_655 ?
Zn2 Zn3 Sb1 47(2) 6_765 25_655 ?
Zn2 Zn3 Sb1 165(3) 33_545 25_655 ?
Zn2 Zn3 Sb1 52(2) 33_545 2_655 ?
Zn2 Zn3 Sb1 45(4) . 33_545 ?
Zn2 Zn3 Sb2 72(2) 33_545 . ?
Zn2 Zn3 Sb2 74(4) . . ?
Zn2 Zn3 Zn3 108(5) . 6_765 ?
Zn2 Zn3 Zn4 150(5) . 17_554 ?
Zn2 Zn3 Zn4 137(3) 33_545 . ?
Zn2 Zn3 Zn4 92(5) . . ?
Zn2 Zn3 Zn4 84(2) 6_765 25_655 ?
Zn2 Zn3 Zn4 59(2) 33_545 9_665 ?
Zn2 Zn3 Zn4 66(2) 6_765 9_665 ?
Zn2 Zn3 Zn4 130(3) 33_545 25_655 ?
Zn2 Zn3 Zn4 104(2) 6_765 . ?
Zn2 Zn3 Zn4 80(5) . 9_665 ?
Zn2 Zn3 Zn4 62(4) . 25_655 ?
Zn2 Zn3 Zn2 69(4) . 33_545 ?
Zn2 Zn3 Zn2 124(5) . 6_765 ?
Zn2 Zn3 Zn2 119(3) 33_545 6_765 ?
Sb1 Zn4 Sb1 121.9(14) 25_655 . ?
Sb1 Zn4 Sb1 108.8(13) 25_655 15_654 ?
Sb1 Zn4 Sb1 92.9(10) 15_654 . ?
Sb1 Zn4 Sb2 113.4(12) 25_655 . ?
Sb1 Zn4 Sb2 86.0(11) 15_654 16_544 ?
Sb1 Zn4 Sb2 132.3(13) 15_654 . ?
Sb1 Zn4 Sb2 112.1(13) 25_655 16_544 ?
Sb1 Zn4 Zn3 61.0(11) 25_655 . ?
Sb1 Zn4 Zn4 58.4(7) 25_655 17_554 ?
Sb1 Zn4 Zn4 68.0(13) 25_655 25_655 ?
Sb1 Zn4 Zn2 72.4(18) . . ?
Sb1 Zn4 Zn2 82.7(19) 25_655 25_655 ?
Sb1 Zn4 Zn2 77.4(18) 25_655 . ?
Sb1 Zn4 Zn2 165(2) 15_654 . ?
Sb1 Zn4 Zn2 46(2) 15_654 25_655 ?
Sb2 Zn4 Sb1 122.9(11) 16_544 . ?
Sb2 Zn4 Sb1 83.2(10) . . ?
Sb2 Zn4 Sb2 58.4(6) . 16_544 ?
Sb2 Zn4 Zn2 51.1(17) . . ?
Sb2 Zn4 Zn2 104.7(19) 16_544 . ?
Zn3 Zn4 Sb1 169.0(17) . 15_654 ?
Zn3 Zn4 Sb1 70.9(15) 17_554 25_655 ?
Zn3 Zn4 Sb1 60.7(15) 17_554 15_654 ?
Zn3 Zn4 Sb1 96.4(15) . . ?
Zn3 Zn4 Sb1 154(2) 17_554 . ?
Zn3 Zn4 Sb2 55.2(10) . . ?
Zn3 Zn4 Sb2 93.9(12) . 16_544 ?
Zn3 Zn4 Sb2 114.4(18) 17_554 . ?
Zn3 Zn4 Sb2 60.4(15) 17_554 16_544 ?
Zn3 Zn4 Zn3 109.8(19) 17_554 . ?
Zn3 Zn4 Zn4 132(2) 17_554 25_655 ?
Zn3 Zn4 Zn4 106(3) 17_554 18_654 ?
Zn3 Zn4 Zn4 69(2) 17_554 17_554 ?
Zn3 Zn4 Zn2 134(2) 17_554 . ?
Zn3 Zn4 Zn2 132(2) . 25_655 ?
Zn3 Zn4 Zn2 24(2) . . ?
Zn3 Zn4 Zn2 84(3) 17_554 25_655 ?
Zn4 Zn4 Sb1 129(2) 17_554 15_654 ?
Zn4 Zn4 Sb1 69.8(16) 18_654 15_654 ?
Zn4 Zn4 Sb1 177(3) 18_654 25_655 ?
Zn4 Zn4 Sb1 53.9(13) 25_655 . ?
Zn4 Zn4 Sb1 111.2(17) 25_655 15_654 ?
Zn4 Zn4 Sb1 61.3(14) 18_654 . ?
Zn4 Zn4 Sb1 137(2) 17_554 . ?
Zn4 Zn4 Sb2 63.1(10) 17_554 . ?
Zn4 Zn4 Sb2 61.6(10) 17_554 16_544 ?
Zn4 Zn4 Sb2 65.0(11) 18_654 16_544 ?
Zn4 Zn4 Sb2 104(2) 25_655 . ?
Zn4 Zn4 Sb2 162(2) 25_655 16_544 ?
Zn4 Zn4 Sb2 66.8(11) 18_654 . ?
Zn4 Zn4 Zn3 120(2) 18_654 . ?
Zn4 Zn4 Zn3 43.2(14) 17_554 . ?
Zn4 Zn4 Zn3 70.2(18) 25_655 . ?
Zn4 Zn4 Zn4 119.9(2) 18_654 17_554 ?
Zn4 Zn4 Zn4 108(2) 17_554 25_655 ?
Zn4 Zn4 Zn4 115(3) 18_654 25_655 ?
Zn4 Zn4 Zn2 66(2) 17_554 . ?
Zn4 Zn4 Zn2 138(2) 17_554 25_655 ?
Zn4 Zn4 Zn2 98.1(19) 18_654 25_655 ?
Zn4 Zn4 Zn2 57(2) 25_655 . ?
Zn4 Zn4 Zn2 105(3) 18_654 . ?
Zn4 Zn4 Zn2 67(2) 25_655 25_655 ?
Zn2 Zn4 Sb1 76(2) 25_655 . ?
Zn2 Zn4 Sb2 131(3) 25_655 16_544 ?
Zn2 Zn4 Sb2 158(2) 25_655 . ?
Zn2 Zn4 Zn2 124(2) 25_655 . ?
Sb1 Zn2 Sb2 99(4) 33_545 31_655 ?
Sb1 Zn2 Sb2 171(5) 33_545 . ?
Sb1 Zn2 Zn3 67(3) 33_545 32 ?
Sb1 Zn2 Zn3 67(2) 33_545 6_765 ?
Sb1 Zn2 Zn4 67(2) 33_545 25_655 ?
Sb1 Zn2 Zn4 128(4) 33_545 17_554 ?
Sb1 Zn2 Zn4 121(4) 33_545 . ?
Sb1 Zn2 Zn4 54.9(19) 33_545 9_665 ?
Sb1 Zn2 Zn2 96(6) 33_545 32 ?
Sb1 Zn2 Zn2 107(6) 33_545 33_545 ?
Sb2 Zn2 Sb2 74(2) . 31_655 ?
Sb2 Zn2 Zn3 122(4) . 6_765 ?
Sb2 Zn2 Zn4 126(3) 31_655 17_554 ?
Sb2 Zn2 Zn4 62(2) . . ?
Sb2 Zn2 Zn4 112(3) . 25_655 ?
Sb2 Zn2 Zn4 61(2) . 17_554 ?
Sb2 Zn2 Zn4 131(3) . 9_665 ?
Sb2 Zn2 Zn4 127(3) 31_655 . ?
Sb2 Zn2 Zn4 94(3) 31_655 9_665 ?
Zn3 Zn2 Sb1 111(5) . 33_545 ?
Zn3 Zn2 Sb2 78(5) . . ?
Zn3 Zn2 Sb2 57(2) 32 31_655 ?
Zn3 Zn2 Sb2 134(5) . 31_655 ?
Zn3 Zn2 Sb2 104(3) 32 . ?
Zn3 Zn2 Sb2 132(4) 6_765 31_655 ?
Zn3 Zn2 Zn3 168(7) . 32 ?
Zn3 Zn2 Zn3 46(4) . 6_765 ?
Zn3 Zn2 Zn3 134(4) 32 6_765 ?
Zn3 Zn2 Zn4 64(2) 6_765 17_554 ?
Zn3 Zn2 Zn4 77(4) . 9_665 ?
Zn3 Zn2 Zn4 89(3) 6_765 25_655 ?
Zn3 Zn2 Zn4 109(4) 32 9_665 ?
Zn3 Zn2 Zn4 18(3) . 17_554 ?
Zn3 Zn2 Zn4 73(3) 32 25_655 ?
Zn3 Zn2 Zn4 157(4) 32 17_554 ?
Zn3 Zn2 Zn4 39.4(16) 6_765 9_665 ?
Zn3 Zn2 Zn4 97(3) 6_765 . ?
Zn3 Zn2 Zn4 106(3) 32 . ?
Zn3 Zn2 Zn4 64(5) . . ?
Zn3 Zn2 Zn4 95(5) . 25_655 ?
Zn3 Zn2 Zn2 145(9) . 32 ?
Zn3 Zn2 Zn2 81(5) . 33_545 ?
Zn4 Zn2 Sb2 130(3) 25_655 31_655 ?
Zn4 Zn2 Zn4 94(2) 9_665 17_554 ?
Zn4 Zn2 Zn4 56(2) 25_655 . ?
Zn4 Zn2 Zn4 52(2) . 17_554 ?
Zn4 Zn2 Zn4 95(3) 25_655 17_554 ?
Zn4 Zn2 Zn4 136(3) . 9_665 ?
Zn4 Zn2 Zn4 112(3) 25_655 9_665 ?
Zn2 Zn2 Sb2 57(3) 33_545 31_655 ?
Zn2 Zn2 Sb2 75(2) 33_545 . ?
Zn2 Zn2 Sb2 75(2) 32 . ?
Zn2 Zn2 Sb2 57(3) 32 31_655 ?
Zn2 Zn2 Zn3 31(4) 32 32 ?
Zn2 Zn2 Zn3 82(4) 33_545 6_765 ?
Zn2 Zn2 Zn3 112(6) 33_545 32 ?
Zn2 Zn2 Zn3 161(4) 32 6_765 ?
Zn2 Zn2 Zn4 138(7) 32 9_665 ?
Zn2 Zn2 Zn4 128(6) 32 17_554 ?
Zn2 Zn2 Zn4 59(4) 33_545 9_665 ?
Zn2 Zn2 Zn4 170(3) 33_545 25_655 ?
Zn2 Zn2 Zn4 128(6) 33_545 . ?
Zn2 Zn2 Zn4 84(5) 32 . ?
Zn2 Zn2 Zn4 76(4) 32 25_655 ?
Zn2 Zn2 Zn4 83(5) 33_545 17_554 ?
Zn2 Zn2 Zn2 113(4) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -89(5) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 64(6) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb2 -179(5) 33_545 . . . ?
Sb1 Zn3 Zn2 Sb2 -169(4) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 38(9) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 92(3) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 127(10) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -115(3) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn3 -73(3) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -77(28) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -12(32) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 81(3) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -166(26) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 16(6) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn4 -160(6) 33_545 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 44(4) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -45(3) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -156(2) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -96(10) 25_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -3(5) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 108(3) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -67(4) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 111(10) 2_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -51(3) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -115(4) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 156(4) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn2 16(4) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -75(9) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 132(8) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 169(3) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 105(7) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -139(13) 33_545 . . 32 ?
Sb2 Zn3 Zn2 Sb1 179(5) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb2 -54(6) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 -164.4(17) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn3 102(29) . . . 32 ?
Sb2 Zn3 Zn2 Zn4 112(3) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 -137(2) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn4 64.0(16) . . . . ?
Sb2 Zn3 Zn2 Zn4 19(10) . . . 17_554 ?
Sb2 Zn3 Zn2 Zn2 -76.3(18) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn2 40(8) . . . 32 ?
Zn3 Zn3 Zn2 Sb1 -16(6) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 164.4(17) 6_765 . . . ?
Zn3 Zn3 Zn2 Sb2 110(6) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Zn3 -93(29) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 27(2) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn4 -84(3) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn4 -176(11) 6_765 . . 17_554 ?
Zn3 Zn3 Zn2 Zn4 -132(2) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn2 -156(7) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn2 88(2) 6_765 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 160(6) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -44(4) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 115(4) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 67(4) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 -166(9) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -118(6) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 83(7) 9_665 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -112(3) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 137(2) 9_665 . . . ?
Zn4 Zn3 Zn2 Sb2 -64.0(16) . . . . ?
Zn4 Zn3 Zn2 Sb2 -19(10) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 -73(13) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Zn3 176(11) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -27(2) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -10(27) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 38(29) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 84(3) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -121(29) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn3 83(30) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 132(2) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn4 45(9) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 48(3) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 93(9) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 -111(3) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 159.0(16) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 111(3) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -93(9) 25_655 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 156(9) 9_665 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -45(9) . . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -159.0(16) 9_665 . . . ?
Zn4 Zn3 Zn2 Zn4 -156(9) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -48(3) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn2 61(3) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 21(17) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -72(9) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -95(11) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 177(9) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -140(3) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -24(9) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 172(5) 25_655 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -105(7) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 7(8) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 22(5) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 134(6) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 -172(4) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 76.3(18) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn3 23(3) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -70(29) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 179(30) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -88(2) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn4 -108(5) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn4 -172(5) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -60(5) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 140(3) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn4 -61(3) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -153(13) 6_765 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 95(11) 33_545 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 51(5) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn2 116(7) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn2 111(4) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 -132(5) 6_765 . . 32 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P12
_database_code_depnum_ccdc_archive 'CCDC 1486285'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.34'
_chemical_formula_weight         6158.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.655(2)
_cell_length_b                   11.655(2)
_cell_length_c                   11.975(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1408.8(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    784
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       7450000(130000)
_cell_measurement_theta_max      17.72
_cell_measurement_theta_min      4.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.808
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.8918.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3144
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        18.234
_diffrn_reflns_theta_max         18.234
_diffrn_reflns_theta_min         2.758
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                171
_reflns_number_total             210
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.246
_refine_diff_density_min         -3.421
_refine_diff_density_rms         0.923
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         210
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+813.8422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6378(3) 0.0000 0.2500 0.0277(15) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1983(4) 0.0191(15) Uani 1 3 d S T P . .
Zn1 Zn 0.8336(5) 0.2546(5) 0.2335(8) 0.025(3) Uani 0.85(3) 1 d . . . A 1
Zn3 Zn 0.906(6) 0.397(6) 0.223(6) 0.021(11) Uiso 0.069(11) 1 d . . . A 2
Zn4 Zn 0.783(5) 0.204(5) 0.084(5) 0.021(11) Uiso 0.085(11) 1 d . . . A 2
Zn2 Zn 0.821(8) 0.277(8) 0.294(11) 0.021(11) Uiso 0.061(19) 1 d . . . A 2


_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 Zn1 2.605(8) 30_445 ?
Sb1 Zn1 2.605(8) 32 ?
Sb1 Zn3 2.47(6) 4_545 ?
Sb1 Zn3 2.47(6) 3_665 ?
Sb1 Zn3 2.54(7) 25_655 ?
Sb1 Zn3 2.54(7) 35_645 ?
Sb1 Zn4 2.48(5) 25_655 ?
Sb1 Zn4 2.67(5) 8_545 ?
Sb1 Zn4 2.48(5) 35_645 ?
Sb1 Zn4 2.67(5) 18_654 ?
Sb1 Zn2 2.18(9) 32 ?
Sb1 Zn2 2.18(9) 30_445 ?
Sb2 Sb2 2.754(10) 16_544 ?
Sb2 Zn1 2.568(5) 2_655 ?
Sb2 Zn1 2.568(5) 3_665 ?
Sb2 Zn1 2.568(5) . ?
Sb2 Zn3 2.52(6) 3_665 ?
Sb2 Zn3 2.52(6) . ?
Sb2 Zn3 2.52(6) 2_655 ?
Sb2 Zn4 2.83(5) 2_655 ?
Sb2 Zn4 2.83(5) . ?
Sb2 Zn2 2.48(8) . ?
Sb2 Zn2 2.48(8) 3_665 ?
Sb2 Zn2 2.48(8) 2_655 ?
Zn1 Sb1 2.605(8) 33_545 ?
Zn1 Sb1 2.677(8) 25_655 ?
Zn1 Zn1 2.598(16) 25_655 ?
Zn3 Sb1 2.82(7) 33_545 ?
Zn3 Sb1 2.47(6) 2_655 ?
Zn3 Sb1 2.54(7) 25_655 ?
Zn3 Zn3 2.00(13) 6_765 ?
Zn3 Zn4 1.84(9) 17_554 ?
Zn3 Zn4 3.01(8) 25_655 ?
Zn3 Zn4 2.58(9) . ?
Zn3 Zn2 2.91(10) 6_765 ?
Zn3 Zn2 2.19(13) 33_545 ?
Zn3 Zn2 2.75(10) 29_655 ?
Zn3 Zn2 1.51(11) . ?
Zn4 Sb1 2.48(5) 25_655 ?
Zn4 Sb1 2.67(5) 15_654 ?
Zn4 Sb2 2.85(5) 16_544 ?
Zn4 Zn3 1.84(9) 17_554 ?
Zn4 Zn4 2.65(11) 25_655 ?
Zn4 Zn4 2.35(10) 18_654 ?
Zn4 Zn4 2.62(10) 17_554 ?
Zn4 Zn2 2.24(12) 25_655 ?
Zn4 Zn2 2.61(14) . ?
Zn2 Sb1 2.18(9) 33_545 ?
Zn2 Sb2 3.03(14) 31_655 ?
Zn2 Zn3 2.19(13) 32 ?
Zn2 Zn3 2.75(10) 35_645 ?
Zn2 Zn3 2.91(10) 6_765 ?
Zn2 Zn4 2.24(12) 25_655 ?
Zn2 Zn2 2.39(16) 33_545 ?
Zn2 Zn2 2.39(16) 32 ?

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
Zn1 Sb1 Zn1 130.4(3) 32 30_445 ?
Zn3 Sb1 Zn3 48(3) 4_545 3_665 ?
Zn3 Sb1 Zn3 131.3(9) 4_545 35_645 ?
Zn3 Sb1 Zn3 130(2) 3_665 35_645 ?
Zn3 Sb1 Zn3 130(2) 4_545 25_655 ?
Zn3 Sb1 Zn3 131.3(9) 3_665 25_655 ?
Zn3 Sb1 Zn3 90(3) 25_655 35_645 ?
Zn3 Sb1 Zn4 168.5(19) 4_545 25_655 ?
Zn3 Sb1 Zn4 73(2) 3_665 8_545 ?
Zn3 Sb1 Zn4 144.7(18) 35_645 18_654 ?
Zn3 Sb1 Zn4 89.7(19) 35_645 8_545 ?
Zn3 Sb1 Zn4 168.5(19) 3_665 35_645 ?
Zn3 Sb1 Zn4 125.1(19) 3_665 25_655 ?
Zn3 Sb1 Zn4 42(2) 4_545 8_545 ?
Zn3 Sb1 Zn4 73(2) 4_545 18_654 ?
Zn3 Sb1 Zn4 144.7(17) 25_655 8_545 ?
Zn3 Sb1 Zn4 42(2) 3_665 18_654 ?
Zn3 Sb1 Zn4 89.7(19) 25_655 18_654 ?
Zn3 Sb1 Zn4 125.1(19) 4_545 35_645 ?
Zn4 Sb1 Zn3 43(2) 35_645 25_655 ?
Zn4 Sb1 Zn3 61.8(19) 35_645 35_645 ?
Zn4 Sb1 Zn3 43(2) 25_655 35_645 ?
Zn4 Sb1 Zn3 61.8(19) 25_655 25_655 ?
Zn4 Sb1 Zn4 107.9(18) 35_645 8_545 ?
Zn4 Sb1 Zn4 110(2) 18_654 8_545 ?
Zn4 Sb1 Zn4 131.6(10) 25_655 8_545 ?
Zn4 Sb1 Zn4 131.6(10) 35_645 18_654 ?
Zn4 Sb1 Zn4 64(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 107.9(18) 25_655 18_654 ?
Zn2 Sb1 Zn3 56(3) 30_445 4_545 ?
Zn2 Sb1 Zn3 157(3) 32 25_655 ?
Zn2 Sb1 Zn3 72(3) 32 4_545 ?
Zn2 Sb1 Zn3 75(3) 32 35_645 ?
Zn2 Sb1 Zn3 56(3) 32 3_665 ?
Zn2 Sb1 Zn3 72(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 157(3) 30_445 35_645 ?
Zn2 Sb1 Zn3 75(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 96(2) 30_445 35_645 ?
Zn2 Sb1 Zn4 54(3) 32 8_545 ?
Zn2 Sb1 Zn4 134(3) 32 35_645 ?
Zn2 Sb1 Zn4 96(3) 32 25_655 ?
Zn2 Sb1 Zn4 54(3) 30_445 18_654 ?
Zn2 Sb1 Zn4 134(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 93(3) 30_445 8_545 ?
Zn2 Sb1 Zn4 93(3) 32 18_654 ?
Zn2 Sb1 Zn2 123(4) 32 30_445 ?
Sb2 Sb2 Zn4 61.2(11) 16_544 . ?
Sb2 Sb2 Zn4 61.2(11) 16_544 2_655 ?
Zn1 Sb2 Sb2 99.4(2) 3_665 16_544 ?
Zn1 Sb2 Sb2 99.4(2) 2_655 16_544 ?
Zn1 Sb2 Sb2 99.4(2) . 16_544 ?
Zn1 Sb2 Zn1 117.36(13) . 3_665 ?
Zn1 Sb2 Zn1 117.36(13) 3_665 2_655 ?
Zn1 Sb2 Zn1 117.36(13) . 2_655 ?
Zn3 Sb2 Sb2 96.8(17) 2_655 16_544 ?
Zn3 Sb2 Sb2 96.8(17) 3_665 16_544 ?
Zn3 Sb2 Sb2 96.8(17) . 16_544 ?
Zn3 Sb2 Zn3 118.6(7) 3_665 2_655 ?
Zn3 Sb2 Zn3 118.6(7) . 2_655 ?
Zn3 Sb2 Zn3 118.6(7) . 3_665 ?
Zn3 Sb2 Zn4 57.3(18) . . ?
Zn3 Sb2 Zn4 155(2) 3_665 2_655 ?
Zn3 Sb2 Zn4 78.8(18) . 2_655 ?
Zn3 Sb2 Zn4 78.8(18) 3_665 . ?
Zn3 Sb2 Zn4 155(2) 2_655 . ?
Zn3 Sb2 Zn4 57.3(18) 2_655 2_655 ?
Zn4 Sb2 Zn4 98.8(15) . 2_655 ?
Zn2 Sb2 Sb2 117(3) 3_665 16_544 ?
Zn2 Sb2 Sb2 117(3) 2_655 16_544 ?
Zn2 Sb2 Sb2 117(3) . 16_544 ?
Zn2 Sb2 Zn3 87(2) 2_655 . ?
Zn2 Sb2 Zn3 35(3) 2_655 2_655 ?
Zn2 Sb2 Zn3 35(3) . . ?
Zn2 Sb2 Zn3 135(3) 3_665 . ?
Zn2 Sb2 Zn3 87(2) . 3_665 ?
Zn2 Sb2 Zn3 135(3) 2_655 3_665 ?
Zn2 Sb2 Zn3 35(3) 3_665 3_665 ?
Zn2 Sb2 Zn3 135(3) . 2_655 ?
Zn2 Sb2 Zn3 87(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 58(3) . . ?
Zn2 Sb2 Zn4 114(2) 3_665 . ?
Zn2 Sb2 Zn4 142(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 58(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 142(2) 2_655 . ?
Zn2 Sb2 Zn4 114(2) . 2_655 ?
Zn2 Sb2 Zn2 100(4) 3_665 2_655 ?
Zn2 Sb2 Zn2 100(4) . 2_655 ?
Zn2 Sb2 Zn2 100(4) . 3_665 ?
Sb1 Zn1 Sb1 105.8(3) 33_545 . ?
Sb1 Zn1 Sb1 122.2(3) 25_655 . ?
Sb1 Zn1 Sb1 99.59(17) 33_545 25_655 ?
Sb2 Zn1 Sb1 91.68(18) . . ?
Sb2 Zn1 Sb1 123.4(3) . 33_545 ?
Sb2 Zn1 Sb1 115.7(3) . 25_655 ?
Sb2 Zn1 Zn1 118.5(4) . 25_655 ?
Zn1 Zn1 Sb1 60.7(2) 25_655 . ?
Zn1 Zn1 Sb1 61.5(3) 25_655 25_655 ?
Zn1 Zn1 Sb1 117.0(3) 25_655 33_545 ?
Sb1 Zn3 Sb1 115(2) 2_655 25_655 ?
Sb1 Zn3 Sb1 106(2) 2_655 33_545 ?
Sb1 Zn3 Sb1 98(2) 25_655 33_545 ?
Sb1 Zn3 Sb2 98(2) 2_655 . ?
Sb1 Zn3 Zn4 54.5(15) 33_545 25_655 ?
Sb1 Zn3 Zn4 144(3) 2_655 . ?
Sb1 Zn3 Zn4 57.9(19) 25_655 . ?
Sb1 Zn3 Zn4 157(3) 2_655 25_655 ?
Sb1 Zn3 Zn4 62.3(17) 25_655 25_655 ?
Sb1 Zn3 Zn2 71(3) 33_545 6_765 ?
Sb1 Zn3 Zn2 47(2) 25_655 6_765 ?
Sb1 Zn3 Zn2 66(2) 25_655 29_655 ?
Sb1 Zn3 Zn2 49(2) 2_655 29_655 ?
Sb1 Zn3 Zn2 86(2) 2_655 6_765 ?
Sb2 Zn3 Sb1 122(3) . 25_655 ?
Sb2 Zn3 Sb1 117(2) . 33_545 ?
Sb2 Zn3 Zn4 67.4(19) . . ?
Sb2 Zn3 Zn4 101(2) . 25_655 ?
Sb2 Zn3 Zn2 127(3) . 29_655 ?
Sb2 Zn3 Zn2 169(4) . 6_765 ?
Zn3 Zn3 Sb1 66.1(15) 6_765 2_655 ?
Zn3 Zn3 Sb1 61(3) 6_765 33_545 ?
Zn3 Zn3 Sb1 76(3) 6_765 25_655 ?
Zn3 Zn3 Sb2 161(4) 6_765 . ?
Zn3 Zn3 Zn4 132(4) 6_765 . ?
Zn3 Zn3 Zn4 92.2(17) 6_765 25_655 ?
Zn3 Zn3 Zn2 52(4) 6_765 29_655 ?
Zn3 Zn3 Zn2 29(3) 6_765 6_765 ?
Zn3 Zn3 Zn2 82(5) 6_765 33_545 ?
Zn4 Zn3 Sb1 109(2) . 33_545 ?
Zn4 Zn3 Sb1 67(3) 17_554 25_655 ?
Zn4 Zn3 Sb1 162(4) 17_554 33_545 ?
Zn4 Zn3 Sb1 75(3) 17_554 2_655 ?
Zn4 Zn3 Sb2 80(3) 17_554 . ?
Zn4 Zn3 Zn3 105(5) 17_554 6_765 ?
Zn4 Zn3 Zn4 70(3) 17_554 . ?
Zn4 Zn3 Zn4 119(4) 17_554 25_655 ?
Zn4 Zn3 Zn4 56(2) . 25_655 ?
Zn4 Zn3 Zn2 54(4) 17_554 29_655 ?
Zn4 Zn3 Zn2 112(4) . 29_655 ?
Zn4 Zn3 Zn2 103(3) . 6_765 ?
Zn4 Zn3 Zn2 91(4) 17_554 6_765 ?
Zn4 Zn3 Zn2 122(4) 17_554 33_545 ?
Zn2 Zn3 Sb1 108(6) . 25_655 ?
Zn2 Zn3 Sb1 50(4) . 33_545 ?
Zn2 Zn3 Sb1 134(6) . 2_655 ?
Zn2 Zn3 Sb1 158(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 113(3) 29_655 33_545 ?
Zn2 Zn3 Sb1 69(4) 33_545 33_545 ?
Zn2 Zn3 Sb1 56(3) 33_545 2_655 ?
Zn2 Zn3 Sb2 80(4) 33_545 . ?
Zn2 Zn3 Sb2 71(4) . . ?
Zn2 Zn3 Zn3 111(6) . 6_765 ?
Zn2 Zn3 Zn4 117(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 77(3) 6_765 25_655 ?
Zn2 Zn3 Zn4 123(3) 29_655 25_655 ?
Zn2 Zn3 Zn4 74(5) . . ?
Zn2 Zn3 Zn4 143(4) 33_545 . ?
Zn2 Zn3 Zn4 46(5) . 25_655 ?
Zn2 Zn3 Zn4 140(6) . 17_554 ?
Zn2 Zn3 Zn2 78(6) . 33_545 ?
Zn2 Zn3 Zn2 113(6) . 6_765 ?
Zn2 Zn3 Zn2 50(4) 29_655 6_765 ?
Zn2 Zn3 Zn2 111(5) 33_545 6_765 ?
Zn2 Zn3 Zn2 162(5) . 29_655 ?
Zn2 Zn3 Zn2 102(4) 33_545 29_655 ?
Sb1 Zn4 Sb1 92.6(15) 15_654 . ?
Sb1 Zn4 Sb1 122(2) 25_655 . ?
Sb1 Zn4 Sb1 110.1(19) 25_655 15_654 ?
Sb1 Zn4 Sb2 86.3(16) 15_654 16_544 ?
Sb1 Zn4 Sb2 112.7(19) 25_655 16_544 ?
Sb1 Zn4 Sb2 131.8(19) 15_654 . ?
Sb1 Zn4 Sb2 113.1(19) 25_655 . ?
Sb1 Zn4 Zn3 60.2(19) 25_655 . ?
Sb1 Zn4 Zn4 69(2) 25_655 25_655 ?
Sb1 Zn4 Zn4 58.2(11) 25_655 17_554 ?
Sb1 Zn4 Zn2 81(2) 25_655 . ?
Sb2 Zn4 Sb1 82.5(14) . . ?
Sb2 Zn4 Sb1 122.0(17) 16_544 . ?
Sb2 Zn4 Sb2 58.0(9) . 16_544 ?
Zn3 Zn4 Sb1 169(3) . 15_654 ?
Zn3 Zn4 Sb1 156(3) 17_554 . ?
Zn3 Zn4 Sb1 63(3) 17_554 15_654 ?
Zn3 Zn4 Sb1 97(2) . . ?
Zn3 Zn4 Sb1 70(3) 17_554 25_655 ?
Zn3 Zn4 Sb2 93(2) . 16_544 ?
Zn3 Zn4 Sb2 61(2) 17_554 16_544 ?
Zn3 Zn4 Sb2 114(3) 17_554 . ?
Zn3 Zn4 Sb2 55.3(17) . . ?
Zn3 Zn4 Zn3 107(3) 17_554 . ?
Zn3 Zn4 Zn4 68(3) 17_554 17_554 ?
Zn3 Zn4 Zn4 41(2) . 17_554 ?
Zn3 Zn4 Zn4 133(4) 17_554 25_655 ?
Zn3 Zn4 Zn4 70(3) . 25_655 ?
Zn3 Zn4 Zn4 108(4) 17_554 18_654 ?
Zn3 Zn4 Zn2 34(2) . . ?
Zn3 Zn4 Zn2 84(4) 17_554 25_655 ?
Zn3 Zn4 Zn2 141(4) 17_554 . ?
Zn4 Zn4 Sb1 131(3) 17_554 15_654 ?
Zn4 Zn4 Sb1 136(3) 17_554 . ?
Zn4 Zn4 Sb1 178(2) 18_654 25_655 ?
Zn4 Zn4 Sb1 52.9(19) 25_655 . ?
Zn4 Zn4 Sb1 112(3) 25_655 15_654 ?
Zn4 Zn4 Sb1 60(2) 18_654 . ?
Zn4 Zn4 Sb1 70(2) 18_654 15_654 ?
Zn4 Zn4 Sb2 65.3(16) 18_654 16_544 ?
Zn4 Zn4 Sb2 62.8(15) 17_554 . ?
Zn4 Zn4 Sb2 103(3) 25_655 . ?
Zn4 Zn4 Sb2 62.3(15) 17_554 16_544 ?
Zn4 Zn4 Sb2 160(3) 25_655 16_544 ?
Zn4 Zn4 Sb2 65.9(16) 18_654 . ?
Zn4 Zn4 Zn3 119(3) 18_654 . ?
Zn4 Zn4 Zn4 113(4) 18_654 25_655 ?
Zn4 Zn4 Zn4 107(3) 17_554 25_655 ?
Zn4 Zn4 Zn4 119.99(11) 18_654 17_554 ?
Zn4 Zn4 Zn2 99(4) 18_654 . ?
Zn2 Zn4 Sb1 63(2) . . ?
Zn2 Zn4 Sb1 155(3) . 15_654 ?
Zn2 Zn4 Sb1 52(3) 25_655 15_654 ?
Zn2 Zn4 Sb1 75(2) 25_655 25_655 ?
Zn2 Zn4 Sb1 80(3) 25_655 . ?
Zn2 Zn4 Sb2 136(4) 25_655 16_544 ?
Zn2 Zn4 Sb2 110(2) . 16_544 ?
Zn2 Zn4 Sb2 54(2) . . ?
Zn2 Zn4 Sb2 162(4) 25_655 . ?
Zn2 Zn4 Zn3 125(4) 25_655 . ?
Zn2 Zn4 Zn4 106(2) 25_655 18_654 ?
Zn2 Zn4 Zn4 50(3) . 25_655 ?
Zn2 Zn4 Zn4 131(3) 25_655 17_554 ?
Zn2 Zn4 Zn4 74(3) . 17_554 ?
Zn2 Zn4 Zn4 64(4) 25_655 25_655 ?
Zn2 Zn4 Zn2 114(4) 25_655 . ?
Sb1 Zn2 Sb1 112(3) 33_545 . ?
Sb1 Zn2 Sb2 155(6) 33_545 . ?
Sb1 Zn2 Sb2 91(5) 33_545 31_655 ?
Sb1 Zn2 Sb2 100(3) . 31_655 ?
Sb1 Zn2 Zn3 69(4) 33_545 32 ?
Sb1 Zn2 Zn3 58(2) 33_545 6_765 ?
Sb1 Zn2 Zn3 146(5) . 6_765 ?
Sb1 Zn2 Zn3 59(2) 33_545 35_645 ?
Sb1 Zn2 Zn4 74(3) 33_545 25_655 ?
Sb1 Zn2 Zn4 133(5) 33_545 . ?
Sb1 Zn2 Zn2 78(7) 33_545 33_545 ?
Sb1 Zn2 Zn2 107(7) 33_545 32 ?
Sb2 Zn2 Sb1 89(3) . . ?
Sb2 Zn2 Sb2 71(3) . 31_655 ?
Sb2 Zn2 Zn3 140(3) . 35_645 ?
Sb2 Zn2 Zn3 111(3) . 6_765 ?
Sb2 Zn2 Zn4 68(3) . . ?
Zn3 Zn2 Sb1 66(3) 32 . ?
Zn3 Zn2 Sb1 98(4) . 33_545 ?
Zn3 Zn2 Sb1 135(8) . . ?
Zn3 Zn2 Sb1 54(2) 35_645 . ?
Zn3 Zn2 Sb2 111(4) 32 . ?
Zn3 Zn2 Sb2 55(3) 32 31_655 ?
Zn3 Zn2 Sb2 112(4) 6_765 31_655 ?
Zn3 Zn2 Sb2 74(4) . . ?
Zn3 Zn2 Sb2 112(6) . 31_655 ?
Zn3 Zn2 Sb2 101(4) 35_645 31_655 ?
Zn3 Zn2 Zn3 107(3) 35_645 6_765 ?
Zn3 Zn2 Zn3 46(3) 32 35_645 ?
Zn3 Zn2 Zn3 125(5) 32 6_765 ?
Zn3 Zn2 Zn3 140(6) . 35_645 ?
Zn3 Zn2 Zn3 40(4) . 6_765 ?
Zn3 Zn2 Zn3 159(8) . 32 ?
Zn3 Zn2 Zn4 105(7) . 25_655 ?
Zn3 Zn2 Zn4 129(4) 32 . ?
Zn3 Zn2 Zn4 87(4) 32 25_655 ?
Zn3 Zn2 Zn4 72(6) . . ?
Zn3 Zn2 Zn2 151(5) . 32 ?
Zn3 Zn2 Zn2 97(8) 32 33_545 ?
Zn3 Zn2 Zn2 38(5) 32 32 ?
Zn3 Zn2 Zn2 63(4) . 33_545 ?
Zn4 Zn2 Sb1 56(3) 25_655 . ?
Zn4 Zn2 Sb1 63(3) . . ?
Zn4 Zn2 Sb2 142(4) 25_655 31_655 ?
Zn4 Zn2 Sb2 130(6) 25_655 . ?
Zn4 Zn2 Sb2 135(3) . 31_655 ?
Zn4 Zn2 Zn3 90(3) 25_655 6_765 ?
Zn4 Zn2 Zn3 42(2) 25_655 35_645 ?
Zn4 Zn2 Zn3 98(4) . 6_765 ?
Zn4 Zn2 Zn3 101(4) . 35_645 ?
Zn4 Zn2 Zn4 66(4) 25_655 . ?
Zn4 Zn2 Zn2 148(5) 25_655 33_545 ?
Zn4 Zn2 Zn2 97(4) 25_655 32 ?
Zn2 Zn2 Sb1 153(4) 33_545 . ?
Zn2 Zn2 Sb1 48(3) 32 . ?
Zn2 Zn2 Sb2 53(3) 33_545 31_655 ?
Zn2 Zn2 Sb2 77.0(19) 32 . ?
Zn2 Zn2 Sb2 53(3) 32 31_655 ?
Zn2 Zn2 Sb2 77.0(19) 33_545 . ?
Zn2 Zn2 Zn3 161(9) 32 6_765 ?
Zn2 Zn2 Zn3 68(4) 32 35_645 ?
Zn2 Zn2 Zn3 130(8) 33_545 35_645 ?
Zn2 Zn2 Zn3 62(3) 33_545 6_765 ?
Zn2 Zn2 Zn4 101(5) 32 . ?
Zn2 Zn2 Zn4 129(6) 33_545 . ?
Zn2 Zn2 Zn2 105(6) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -73(7) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 -47(8) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb1 155(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb1 85(5) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 -133(10) 33_545 . . . ?
Sb1 Zn3 Zn2 Sb2 156(6) 33_545 . . . ?
Sb1 Zn3 Zn2 Sb2 83(6) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 22(8) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 180(3) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -119(3) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 94(6) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Zn3 -25(23) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 133(18) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -77(7) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -121(11) 2_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 48(16) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 37(13) 25_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 81(4) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -48(8) 33_545 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 -4(7) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn4 -133(5) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 -48(3) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -148(5) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 9(6) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 154(6) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -76(4) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn2 158(5) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 0(5) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -128(19) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 73(8) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 74(22) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 146(23) 33_545 . . 32 ?
Sb2 Zn3 Zn2 Sb1 -156(6) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb1 72(6) . . . . ?
Sb2 Zn3 Zn2 Sb2 -61(3) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 156(12) . . . 35_645 ?
Sb2 Zn3 Zn2 Zn3 -108(20) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -160(4) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn4 71(2) . . . . ?
Sb2 Zn3 Zn2 Zn4 128(6) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn2 -9(18) . . . 32 ?
Sb2 Zn3 Zn2 Zn2 -83(2) . . . 33_545 ?
Zn3 Zn3 Zn2 Sb1 4(7) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb1 -128(6) 6_765 . . . ?
Zn3 Zn3 Zn2 Sb2 99(5) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Sb2 160(4) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn3 52(21) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn3 -44(14) 6_765 . . 35_645 ?
Zn3 Zn3 Zn2 Zn4 -129(4) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn4 -72(7) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn2 77(4) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 151(18) 6_765 . . 32 ?
Zn4 Zn3 Zn2 Sb1 76(4) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 1(6) . . . . ?
Zn4 Zn3 Zn2 Sb1 133(5) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -57(7) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb1 160(7) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 27(14) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 -132(4) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -106(9) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -128(6) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -44(9) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 170(7) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -71(2) . . . . ?
Zn4 Zn3 Zn2 Zn3 123(20) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 156(12) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -179(19) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 111(10) 17_554 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 129(4) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 85(11) . . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 72(7) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 27(8) 25_655 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 -153(13) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn4 27(8) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 -57(5) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn4 84(9) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 57(5) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn2 148(7) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -80(20) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 -128(11) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -54(25) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -154(4) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -138(23) 25_655 . . 32 ?
Zn2 Zn3 Zn2 Sb1 35(6) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 19(30) 29_655 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -113(24) 29_655 . . . ?
Zn2 Zn3 Zn2 Sb1 155(5) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb1 -73(8) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -97(6) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 175(25) 29_655 . . . ?
Zn2 Zn3 Zn2 Sb2 114(24) 29_655 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 130(5) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 -169(4) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 22(4) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 83(2) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn3 -77(4) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 83(20) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -121(14) 33_545 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 -25(21) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 67(38) 29_655 . . 32 ?
Zn2 Zn3 Zn2 Zn3 15(24) 29_655 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -13(13) 6_765 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 31(3) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -29(37) 29_655 . . 35_645 ?
Zn2 Zn3 Zn2 Zn4 -56(30) 29_655 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -98(3) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn4 -114(26) 29_655 . . . ?
Zn2 Zn3 Zn2 Zn4 -148(7) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 154(4) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn4 -40(5) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn2 -178(19) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 74(17) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn2 92(24) 29_655 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 166(10) 29_655 . . 32 ?
Zn2 Zn3 Zn2 Zn2 108(4) 6_765 . . 33_545 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P13
_database_code_depnum_ccdc_archive 'CCDC 1486286'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.41'
_chemical_formula_weight         6163.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.6720(13)
_cell_length_b                   11.6720(13)
_cell_length_c                   11.993(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1415.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    824
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       7690000(140000)
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      4.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.755
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.8537.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2959
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        18.201
_diffrn_reflns_theta_max         18.201
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                177
_reflns_number_total             209
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.243
_refine_diff_density_min         -3.569
_refine_diff_density_rms         0.897
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+947.4099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6379(3) 0.0000 0.2500 0.0267(14) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1985(4) 0.0173(14) Uani 1 3 d S T P . .
Zn1 Zn 0.8339(5) 0.2551(5) 0.2343(5) 0.028(2) Uani 0.891(19) 1 d . . . A 1
Zn3 Zn 0.908(5) 0.394(5) 0.219(6) 0.013(12) Uiso 0.066(10) 1 d . . . A 2
Zn4 Zn 0.778(5) 0.198(5) 0.087(5) 0.013(12) Uiso 0.071(11) 1 d . . . A 2
Zn2 Zn 0.850(9) 0.325(9) 0.308(10) 0.013(12) Uiso 0.040(9) 1 d . . . A 2


_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 Zn1 2.600(6) 30_445 ?
Sb1 Zn1 2.600(6) 32 ?
Sb1 Zn3 2.48(6) 25_655 ?
Sb1 Zn3 2.48(6) 35_645 ?
Sb1 Zn3 2.52(5) 4_545 ?
Sb1 Zn3 2.52(5) 3_665 ?
Sb1 Zn4 2.66(6) 8_545 ?
Sb1 Zn4 2.66(6) 18_654 ?
Sb1 Zn4 2.54(5) 25_655 ?
Sb1 Zn4 2.54(5) 35_645 ?
Sb1 Zn2 2.02(10) 32 ?
Sb1 Zn2 2.02(10) 30_445 ?
Sb2 Sb2 2.761(9) 16_544 ?
Sb2 Zn1 2.571(5) 2_655 ?
Sb2 Zn1 2.571(5) 3_665 ?
Sb2 Zn1 2.571(5) . ?
Sb2 Zn3 2.55(6) . ?
Sb2 Zn3 2.55(6) 3_665 ?
Sb2 Zn3 2.55(6) 2_655 ?
Sb2 Zn4 2.84(5) 2_655 ?
Sb2 Zn4 2.84(5) . ?
Sb2 Zn2 2.55(9) 3_665 ?
Sb2 Zn2 2.55(9) . ?
Sb2 Zn2 2.55(9) 2_655 ?
Zn1 Sb1 2.600(6) 33_545 ?
Zn1 Sb1 2.685(6) 25_655 ?
Zn1 Zn1 2.621(10) 25_655 ?
Zn3 Sb1 2.83(6) 33_545 ?
Zn3 Sb1 2.52(5) 2_655 ?
Zn3 Sb1 2.48(6) 25_655 ?
Zn3 Zn3 2.01(12) 6_765 ?
Zn3 Zn4 2.92(7) 25_655 ?
Zn3 Zn4 2.56(8) . ?
Zn3 Zn4 1.87(9) 17_554 ?
Zn3 Zn2 2.45(12) 33_545 ?
Zn3 Zn2 3.07(11) 29_655 ?
Zn3 Zn2 2.52(10) 6_765 ?
Zn3 Zn2 1.30(13) . ?
Zn4 Sb1 2.66(6) 15_654 ?
Zn4 Sb1 2.54(5) 25_655 ?
Zn4 Sb2 2.88(5) 16_544 ?
Zn4 Zn3 1.87(9) 17_554 ?
Zn4 Zn3 2.92(7) 25_655 ?
Zn4 Zn4 2.26(10) 18_654 ?
Zn4 Zn4 2.60(11) 25_655 ?
Zn4 Zn4 2.74(10) 17_554 ?
Zn4 Zn2 2.57(11) 25_655 ?
Zn2 Sb1 2.02(10) 33_545 ?
Zn2 Sb2 2.92(11) 31_655 ?
Zn2 Zn3 2.52(10) 6_765 ?
Zn2 Zn3 3.07(11) 35_645 ?
Zn2 Zn3 2.45(12) 32 ?
Zn2 Zn4 2.57(11) 25_655 ?
Zn2 Zn4 3.04(11) 9_665 ?
Zn2 Zn2 2.28(11) 33_545 ?
Zn2 Zn2 2.28(11) 32 ?

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
Zn1 Sb1 Zn1 130.4(3) 32 30_445 ?
Zn3 Sb1 Zn3 131.2(19) 25_655 4_545 ?
Zn3 Sb1 Zn3 47(3) 4_545 3_665 ?
Zn3 Sb1 Zn3 131.2(19) 35_645 3_665 ?
Zn3 Sb1 Zn3 130.4(8) 35_645 4_545 ?
Zn3 Sb1 Zn3 130.4(8) 25_655 3_665 ?
Zn3 Sb1 Zn3 89(3) 25_655 35_645 ?
Zn3 Sb1 Zn4 43.9(19) 35_645 25_655 ?
Zn3 Sb1 Zn4 61.5(18) 35_645 35_645 ?
Zn3 Sb1 Zn4 88.2(18) 35_645 8_545 ?
Zn3 Sb1 Zn4 144.8(17) 35_645 18_654 ?
Zn3 Sb1 Zn4 124.7(18) 4_545 35_645 ?
Zn3 Sb1 Zn4 42.3(19) 3_665 18_654 ?
Zn3 Sb1 Zn4 61.5(18) 25_655 25_655 ?
Zn3 Sb1 Zn4 88.2(18) 25_655 18_654 ?
Zn3 Sb1 Zn4 74.2(19) 4_545 18_654 ?
Zn3 Sb1 Zn4 167.0(18) 4_545 25_655 ?
Zn3 Sb1 Zn4 144.8(17) 25_655 8_545 ?
Zn3 Sb1 Zn4 124.7(18) 3_665 25_655 ?
Zn3 Sb1 Zn4 42.3(19) 4_545 8_545 ?
Zn3 Sb1 Zn4 74.2(19) 3_665 8_545 ?
Zn3 Sb1 Zn4 43.9(19) 25_655 35_645 ?
Zn3 Sb1 Zn4 167.0(18) 3_665 35_645 ?
Zn4 Sb1 Zn4 105.9(18) 25_655 18_654 ?
Zn4 Sb1 Zn4 113(2) 18_654 8_545 ?
Zn4 Sb1 Zn4 105.9(18) 35_645 8_545 ?
Zn4 Sb1 Zn4 65(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 130.8(10) 25_655 8_545 ?
Zn4 Sb1 Zn4 130.8(10) 35_645 18_654 ?
Zn2 Sb1 Zn3 84(3) 32 4_545 ?
Zn2 Sb1 Zn3 64(3) 32 3_665 ?
Zn2 Sb1 Zn3 67(3) 32 35_645 ?
Zn2 Sb1 Zn3 64(3) 30_445 4_545 ?
Zn2 Sb1 Zn3 84(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 144(3) 32 25_655 ?
Zn2 Sb1 Zn3 144(3) 30_445 35_645 ?
Zn2 Sb1 Zn3 67(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 96(3) 30_445 8_545 ?
Zn2 Sb1 Zn4 96(3) 32 18_654 ?
Zn2 Sb1 Zn4 128(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 128(3) 32 35_645 ?
Zn2 Sb1 Zn4 83(3) 32 25_655 ?
Zn2 Sb1 Zn4 65(3) 30_445 18_654 ?
Zn2 Sb1 Zn4 65(3) 32 8_545 ?
Zn2 Sb1 Zn4 83(3) 30_445 35_645 ?
Zn2 Sb1 Zn2 146(5) 32 30_445 ?
Sb2 Sb2 Zn4 61.9(12) 16_544 2_655 ?
Sb2 Sb2 Zn4 61.9(12) 16_544 . ?
Zn1 Sb2 Sb2 99.62(16) 3_665 16_544 ?
Zn1 Sb2 Sb2 99.62(16) 2_655 16_544 ?
Zn1 Sb2 Sb2 99.62(16) . 16_544 ?
Zn1 Sb2 Zn1 117.26(9) . 3_665 ?
Zn1 Sb2 Zn1 117.26(9) 3_665 2_655 ?
Zn1 Sb2 Zn1 117.27(9) . 2_655 ?
Zn3 Sb2 Sb2 95.6(15) . 16_544 ?
Zn3 Sb2 Sb2 95.6(15) 3_665 16_544 ?
Zn3 Sb2 Sb2 95.6(15) 2_655 16_544 ?
Zn3 Sb2 Zn3 119.1(5) . 2_655 ?
Zn3 Sb2 Zn3 119.1(5) 3_665 2_655 ?
Zn3 Sb2 Zn3 119.1(5) . 3_665 ?
Zn3 Sb2 Zn4 154.4(19) 3_665 2_655 ?
Zn3 Sb2 Zn4 77.8(17) . 2_655 ?
Zn3 Sb2 Zn4 154.4(19) 2_655 . ?
Zn3 Sb2 Zn4 56.6(17) . . ?
Zn3 Sb2 Zn4 77.8(17) 3_665 . ?
Zn3 Sb2 Zn4 56.6(17) 2_655 2_655 ?
Zn3 Sb2 Zn2 124(3) 3_665 2_655 ?
Zn3 Sb2 Zn2 99(2) 3_665 . ?
Zn3 Sb2 Zn2 124(3) . 3_665 ?
Zn3 Sb2 Zn2 29(3) 2_655 2_655 ?
Zn3 Sb2 Zn2 99(2) . 2_655 ?
Zn3 Sb2 Zn2 99(2) 2_655 3_665 ?
Zn3 Sb2 Zn2 29(3) . . ?
Zn3 Sb2 Zn2 124(3) 2_655 . ?
Zn3 Sb2 Zn2 29(3) 3_665 3_665 ?
Zn4 Sb2 Zn4 99.6(15) . 2_655 ?
Zn2 Sb2 Sb2 121(3) . 16_544 ?
Zn2 Sb2 Sb2 121(3) 3_665 16_544 ?
Zn2 Sb2 Sb2 121(3) 2_655 16_544 ?
Zn2 Sb2 Zn4 66(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 66(3) . . ?
Zn2 Sb2 Zn4 155(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 103(2) 3_665 . ?
Zn2 Sb2 Zn4 103(2) . 2_655 ?
Zn2 Sb2 Zn4 155(2) 2_655 . ?
Zn2 Sb2 Zn2 96(3) 3_665 2_655 ?
Zn2 Sb2 Zn2 96(3) . 2_655 ?
Zn2 Sb2 Zn2 96(3) . 3_665 ?
Sb1 Zn1 Sb1 99.69(16) 33_545 25_655 ?
Sb1 Zn1 Sb1 121.83(18) 25_655 . ?
Sb1 Zn1 Sb1 105.9(2) 33_545 . ?
Sb1 Zn1 Zn1 117.1(3) 33_545 25_655 ?
Sb2 Zn1 Sb1 123.7(2) . 33_545 ?
Sb2 Zn1 Sb1 115.5(2) . 25_655 ?
Sb2 Zn1 Sb1 91.61(17) . . ?
Sb2 Zn1 Zn1 118.1(3) . 25_655 ?
Zn1 Zn1 Sb1 61.3(2) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.50(19) 25_655 . ?
Sb1 Zn3 Sb1 104(2) 2_655 33_545 ?
Sb1 Zn3 Sb1 98.9(19) 25_655 33_545 ?
Sb1 Zn3 Sb1 116(2) 25_655 2_655 ?
Sb1 Zn3 Sb2 96.6(19) 2_655 . ?
Sb1 Zn3 Sb2 124(3) 25_655 . ?
Sb1 Zn3 Zn4 55.1(15) 33_545 25_655 ?
Sb1 Zn3 Zn4 157(3) 2_655 25_655 ?
Sb1 Zn3 Zn4 146(3) 2_655 . ?
Sb1 Zn3 Zn4 60.4(19) 25_655 . ?
Sb1 Zn3 Zn4 62.7(17) 25_655 25_655 ?
Sb1 Zn3 Zn2 48(3) 25_655 6_765 ?
Sb1 Zn3 Zn2 75(2) 25_655 29_655 ?
Sb1 Zn3 Zn2 41(2) 2_655 29_655 ?
Sb1 Zn3 Zn2 111(3) 33_545 29_655 ?
Sb2 Zn3 Sb1 116(2) . 33_545 ?
Sb2 Zn3 Zn4 67.4(18) . . ?
Sb2 Zn3 Zn4 103(2) . 25_655 ?
Sb2 Zn3 Zn2 123(3) . 29_655 ?
Zn3 Zn3 Sb1 66.5(13) 6_765 2_655 ?
Zn3 Zn3 Sb1 59(3) 6_765 33_545 ?
Zn3 Zn3 Sb1 77(3) 6_765 25_655 ?
Zn3 Zn3 Sb2 158(4) 6_765 . ?
Zn3 Zn3 Zn4 135(3) 6_765 . ?
Zn3 Zn3 Zn4 91.2(17) 6_765 25_655 ?
Zn3 Zn3 Zn2 86(4) 6_765 33_545 ?
Zn3 Zn3 Zn2 31(3) 6_765 6_765 ?
Zn3 Zn3 Zn2 53(3) 6_765 29_655 ?
Zn4 Zn3 Sb1 110(2) . 33_545 ?
Zn4 Zn3 Sb1 73(2) 17_554 2_655 ?
Zn4 Zn3 Sb1 70(3) 17_554 25_655 ?
Zn4 Zn3 Sb1 164(3) 17_554 33_545 ?
Zn4 Zn3 Sb2 80(3) 17_554 . ?
Zn4 Zn3 Zn3 107(4) 17_554 6_765 ?
Zn4 Zn3 Zn4 75(3) 17_554 . ?
Zn4 Zn3 Zn4 56(2) . 25_655 ?
Zn4 Zn3 Zn4 123(4) 17_554 25_655 ?
Zn4 Zn3 Zn2 107(4) 17_554 33_545 ?
Zn4 Zn3 Zn2 86(4) 17_554 6_765 ?
Zn4 Zn3 Zn2 57(3) 17_554 29_655 ?
Zn4 Zn3 Zn2 123(3) . 29_655 ?
Zn4 Zn3 Zn2 130(3) 25_655 29_655 ?
Zn2 Zn3 Sb1 124(5) . 25_655 ?
Zn2 Zn3 Sb1 80(3) 33_545 33_545 ?
Zn2 Zn3 Sb1 78(3) 6_765 33_545 ?
Zn2 Zn3 Sb1 80(3) 6_765 2_655 ?
Zn2 Zn3 Sb1 161(3) 33_545 25_655 ?
Zn2 Zn3 Sb1 48(2) 33_545 2_655 ?
Zn2 Zn3 Sb1 40(4) . 33_545 ?
Zn2 Zn3 Sb1 112(5) . 2_655 ?
Zn2 Zn3 Sb2 71(3) 33_545 . ?
Zn2 Zn3 Sb2 166(4) 6_765 . ?
Zn2 Zn3 Sb2 76(5) . . ?
Zn2 Zn3 Zn3 97(6) . 6_765 ?
Zn2 Zn3 Zn4 155(6) . 17_554 ?
Zn2 Zn3 Zn4 84(3) 6_765 25_655 ?
Zn2 Zn3 Zn4 94(5) . . ?
Zn2 Zn3 Zn4 127(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 62(5) . 25_655 ?
Zn2 Zn3 Zn4 108(3) 6_765 . ?
Zn2 Zn3 Zn4 138(3) 33_545 . ?
Zn2 Zn3 Zn2 143(7) . 29_655 ?
Zn2 Zn3 Zn2 118(6) . 6_765 ?
Zn2 Zn3 Zn2 67(5) . 33_545 ?
Zn2 Zn3 Zn2 88(4) 33_545 29_655 ?
Zn2 Zn3 Zn2 114(4) 33_545 6_765 ?
Zn2 Zn3 Zn2 47(3) 6_765 29_655 ?
Sb1 Zn4 Sb1 109(2) 25_655 15_654 ?
Sb1 Zn4 Sb1 94.5(16) 15_654 . ?
Sb1 Zn4 Sb1 122(2) 25_655 . ?
Sb1 Zn4 Sb2 111.5(19) 25_655 . ?
Sb1 Zn4 Sb2 123.5(18) . 16_544 ?
Sb1 Zn4 Sb2 86.1(17) 15_654 16_544 ?
Sb1 Zn4 Sb2 133(2) 15_654 . ?
Sb1 Zn4 Sb2 110.2(19) 25_655 16_544 ?
Sb1 Zn4 Zn3 96.6(19) 25_655 25_655 ?
Sb1 Zn4 Zn3 58.2(17) 25_655 . ?
Sb1 Zn4 Zn3 60.7(17) 15_654 25_655 ?
Sb1 Zn4 Zn3 50.9(16) . 25_655 ?
Sb1 Zn4 Zn4 67(2) 25_655 25_655 ?
Sb1 Zn4 Zn4 57.3(11) 25_655 17_554 ?
Sb1 Zn4 Zn4 128(4) 15_654 17_554 ?
Sb1 Zn4 Zn2 84(2) 25_655 25_655 ?
Sb2 Zn4 Sb1 83.7(15) . . ?
Sb2 Zn4 Sb2 57.8(10) . 16_544 ?
Sb2 Zn4 Zn3 135(2) . 25_655 ?
Sb2 Zn4 Zn3 143(2) 16_544 25_655 ?
Zn3 Zn4 Sb1 66(2) 17_554 25_655 ?
Zn3 Zn4 Sb1 166(3) . 15_654 ?
Zn3 Zn4 Sb1 65(2) 17_554 15_654 ?
Zn3 Zn4 Sb1 159(3) 17_554 . ?
Zn3 Zn4 Sb1 98(2) . . ?
Zn3 Zn4 Sb2 92(2) . 16_544 ?
Zn3 Zn4 Sb2 112(3) 17_554 . ?
Zn3 Zn4 Sb2 61(2) 17_554 16_544 ?
Zn3 Zn4 Sb2 56.0(17) . . ?
Zn3 Zn4 Zn3 112(3) 17_554 25_655 ?
Zn3 Zn4 Zn3 124(2) . 25_655 ?
Zn3 Zn4 Zn3 102(3) 17_554 . ?
Zn3 Zn4 Zn4 69(3) . 25_655 ?
Zn3 Zn4 Zn4 64(3) 17_554 17_554 ?
Zn3 Zn4 Zn4 41(2) . 17_554 ?
Zn3 Zn4 Zn4 110(4) 17_554 18_654 ?
Zn3 Zn4 Zn4 129(4) 17_554 25_655 ?
Zn3 Zn4 Zn2 86(4) 17_554 25_655 ?
Zn3 Zn4 Zn2 132(3) . 25_655 ?
Zn4 Zn4 Sb1 55(2) 25_655 . ?
Zn4 Zn4 Sb1 114(3) 25_655 15_654 ?
Zn4 Zn4 Sb1 70(2) 18_654 15_654 ?
Zn4 Zn4 Sb1 176(4) 18_654 25_655 ?
Zn4 Zn4 Sb1 136(3) 17_554 . ?
Zn4 Zn4 Sb1 62(2) 18_654 . ?
Zn4 Zn4 Sb2 65.8(17) 18_654 16_544 ?
Zn4 Zn4 Sb2 67.7(17) 18_654 . ?
Zn4 Zn4 Sb2 60.6(15) 17_554 16_544 ?
Zn4 Zn4 Sb2 104(3) 25_655 . ?
Zn4 Zn4 Sb2 160(3) 25_655 16_544 ?
Zn4 Zn4 Sb2 62.1(15) 17_554 . ?
Zn4 Zn4 Zn3 122(3) 18_654 . ?
Zn4 Zn4 Zn3 153.5(16) 17_554 25_655 ?
Zn4 Zn4 Zn3 55(2) 25_655 25_655 ?
Zn4 Zn4 Zn3 86.5(15) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.9(3) 18_654 17_554 ?
Zn4 Zn4 Zn4 117(4) 18_654 25_655 ?
Zn4 Zn4 Zn4 105(3) 25_655 17_554 ?
Zn4 Zn4 Zn2 98(2) 18_654 25_655 ?
Zn2 Zn4 Sb1 77(3) 25_655 . ?
Zn2 Zn4 Sb1 45(3) 25_655 15_654 ?
Zn2 Zn4 Sb2 131(3) 25_655 16_544 ?
Zn2 Zn4 Sb2 160(3) 25_655 . ?
Zn2 Zn4 Zn3 26(3) 25_655 25_655 ?
Zn2 Zn4 Zn4 137(3) 25_655 17_554 ?
Zn2 Zn4 Zn4 69(3) 25_655 25_655 ?
Sb1 Zn2 Sb2 170(5) 33_545 . ?
Sb1 Zn2 Sb2 98(4) 33_545 31_655 ?
Sb1 Zn2 Zn3 55(3) 33_545 35_645 ?
Sb1 Zn2 Zn3 65(3) 33_545 6_765 ?
Sb1 Zn2 Zn3 68(3) 33_545 32 ?
Sb1 Zn2 Zn4 56(2) 33_545 9_665 ?
Sb1 Zn2 Zn4 124(4) 33_545 . ?
Sb1 Zn2 Zn4 70(3) 33_545 25_655 ?
Sb1 Zn2 Zn2 105(7) 33_545 33_545 ?
Sb1 Zn2 Zn2 98(6) 33_545 32 ?
Sb2 Zn2 Sb2 72(2) . 31_655 ?
Sb2 Zn2 Zn3 121(3) . 35_645 ?
Sb2 Zn2 Zn3 97(3) 31_655 35_645 ?
Sb2 Zn2 Zn4 113(4) . 25_655 ?
Sb2 Zn2 Zn4 92(3) 31_655 9_665 ?
Sb2 Zn2 Zn4 127(4) . 9_665 ?
Sb2 Zn2 Zn4 62(3) . . ?
Sb2 Zn2 Zn4 126(3) 31_655 . ?
Zn3 Zn2 Sb1 115(6) . 33_545 ?
Zn3 Zn2 Sb2 133(6) . 31_655 ?
Zn3 Zn2 Sb2 124(4) 6_765 . ?
Zn3 Zn2 Sb2 75(5) . . ?
Zn3 Zn2 Sb2 56(3) 32 31_655 ?
Zn3 Zn2 Sb2 129(4) 6_765 31_655 ?
Zn3 Zn2 Sb2 103(4) 32 . ?
Zn3 Zn2 Zn3 108(3) 6_765 35_645 ?
Zn3 Zn2 Zn3 41(3) 32 35_645 ?
Zn3 Zn2 Zn3 167(7) . 32 ?
Zn3 Zn2 Zn3 133(5) 32 6_765 ?
Zn3 Zn2 Zn3 129(6) . 35_645 ?
Zn3 Zn2 Zn3 53(5) . 6_765 ?
Zn3 Zn2 Zn4 77(3) 32 25_655 ?
Zn3 Zn2 Zn4 109(4) 32 9_665 ?
Zn3 Zn2 Zn4 82(5) . 9_665 ?
Zn3 Zn2 Zn4 92(6) . 25_655 ?
Zn3 Zn2 Zn4 38(2) 6_765 9_665 ?
Zn3 Zn2 Zn4 101(4) 6_765 . ?
Zn3 Zn2 Zn4 89(4) 6_765 25_655 ?
Zn3 Zn2 Zn4 107(4) 32 . ?
Zn3 Zn2 Zn4 60(5) . . ?
Zn3 Zn2 Zn2 82(6) . 33_545 ?
Zn3 Zn2 Zn2 140(9) . 32 ?
Zn4 Zn2 Sb2 132(4) 25_655 31_655 ?
Zn4 Zn2 Zn3 85(3) . 35_645 ?
Zn4 Zn2 Zn3 111(3) 9_665 35_645 ?
Zn4 Zn2 Zn3 37(2) 25_655 35_645 ?
Zn4 Zn2 Zn4 56(3) 25_655 . ?
Zn4 Zn2 Zn4 138(4) . 9_665 ?
Zn4 Zn2 Zn4 115(3) 25_655 9_665 ?
Zn2 Zn2 Sb2 74(3) 33_545 . ?
Zn2 Zn2 Sb2 57(3) 32 31_655 ?
Zn2 Zn2 Sb2 57(3) 33_545 31_655 ?
Zn2 Zn2 Sb2 74(3) 32 . ?
Zn2 Zn2 Zn3 80(4) 33_545 6_765 ?
Zn2 Zn2 Zn3 54(4) 32 35_645 ?
Zn2 Zn2 Zn3 32(4) 32 32 ?
Zn2 Zn2 Zn3 161(5) 32 6_765 ?
Zn2 Zn2 Zn3 110(7) 33_545 32 ?
Zn2 Zn2 Zn3 146(8) 33_545 35_645 ?
Zn2 Zn2 Zn4 77(4) 32 25_655 ?
Zn2 Zn2 Zn4 127(6) 33_545 . ?
Zn2 Zn2 Zn4 83(5) 32 . ?
Zn2 Zn2 Zn4 138(8) 32 9_665 ?
Zn2 Zn2 Zn4 56(4) 33_545 9_665 ?
Zn2 Zn2 Zn4 169(4) 33_545 25_655 ?
Zn2 Zn2 Zn2 113(5) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 60(8) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 -87(6) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb2 -169(4) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 131(11) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 44(9) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -122(5) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 178(6) 33_545 . . . ?
Sb1 Zn3 Zn2 Sb2 91(3) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn3 -40(34) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -67(3) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -64(6) 33_545 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 173(28) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 19(6) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -100(32) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -4(10) 25_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 79(4) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -150(5) 2_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn4 -68(5) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 106(5) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 46(5) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -56(4) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -40(4) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 157(4) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -8(6) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -117(5) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 -155(3) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn2 162(4) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -81(9) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 -141(13) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn2 16(4) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 132(8) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 102(8) 33_545 . . 33_545 ?
Sb2 Zn3 Zn2 Sb1 -178(6) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb2 -47(6) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 82(31) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -159(2) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn3 118(7) . . . 35_645 ?
Sb2 Zn3 Zn2 Zn4 66(2) . . . . ?
Sb2 Zn3 Zn2 Zn4 -132(3) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn4 114(3) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn2 41(8) . . . 32 ?
Sb2 Zn3 Zn2 Zn2 -76(2) . . . 33_545 ?
Zn3 Zn3 Zn2 Sb1 -19(6) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 159(2) 6_765 . . . ?
Zn3 Zn3 Zn2 Sb2 112(7) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Zn3 -83(7) 6_765 . . 35_645 ?
Zn3 Zn3 Zn2 Zn3 -119(30) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 -136(3) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn4 27(2) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn4 -88(3) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn2 83(3) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 -161(8) 6_765 . . 32 ?
Zn4 Zn3 Zn2 Sb1 117(5) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 68(5) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 177(10) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 -114(3) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -52(19) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -66(2) . . . . ?
Zn4 Zn3 Zn2 Sb2 -161(9) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -113(7) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -5(14) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn3 88(3) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -164(15) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 136(3) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 53(7) . . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 113(12) 17_554 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 17(32) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 5(4) 25_655 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 -32(29) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 77(35) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn4 -137(14) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -48(4) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn4 163(2) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 108(14) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 60(13) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 48(4) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 115(3) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn2 171(5) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -25(9) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 -81(16) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 35(21) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -141(4) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -73(9) 25_655 . . 32 ?
Zn2 Zn3 Zn2 Sb1 -102(8) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -51(11) 29_655 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 4(9) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 29(5) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 76(2) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 135(7) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 127(6) 29_655 . . . ?
Zn2 Zn3 Zn2 Sb2 -178(5) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 80(9) 29_655 . . 31_655 ?
Zn2 Zn3 Zn2 Zn3 -83(3) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -32(6) 29_655 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -96(30) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 23(4) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -60(9) 6_765 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 -115(9) 29_655 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 158(31) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -166(8) 33_545 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 -151(28) 29_655 . . 32 ?
Zn2 Zn3 Zn2 Zn4 -113(6) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn4 -5(7) 29_655 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -56(4) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 50(6) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -171(5) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -119(7) 29_655 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -65(5) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -167(8) 29_655 . . . ?
Zn2 Zn3 Zn2 Zn4 141(4) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn2 168(4) 29_655 . . 32 ?
Zn2 Zn3 Zn2 Zn2 51(6) 29_655 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 -138(5) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 116(6) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn2 106(4) 6_765 . . 33_545 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P14
_database_code_depnum_ccdc_archive 'CCDC 1486287'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.59'
_chemical_formula_weight         6175.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.6306(14)
_cell_length_b                   11.6306(14)
_cell_length_c                   11.957(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1400.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    795
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       8690000(130000)
_cell_measurement_theta_max      17.75
_cell_measurement_theta_min      4.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.954
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.7913.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3100
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        18.194
_diffrn_reflns_theta_max         18.194
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                177
_reflns_number_total             208
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.038
_refine_diff_density_min         -3.634
_refine_diff_density_rms         0.919
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         208
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1260.7634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6373(3) 0.0000 0.2500 0.0274(14) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1981(4) 0.0172(13) Uani 1 3 d S T P . .
Zn1 Zn 0.8342(5) 0.2550(5) 0.2339(5) 0.026(2) Uani 0.89(2) 1 d . . . A 1
Zn3 Zn 0.911(6) 0.396(6) 0.226(6) 0.013(12) Uiso 0.062(10) 1 d . . . A 2
Zn4 Zn 0.779(5) 0.199(5) 0.085(5) 0.013(12) Uiso 0.079(11) 1 d . . . A 2
Zn2 Zn 0.831(9) 0.304(10) 0.303(11) 0.013(12) Uiso 0.041(10) 1 d . . . A 2


_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 Zn1 2.592(6) 30_445 ?
Sb1 Zn1 2.592(6) 32 ?
Sb1 Zn3 2.47(6) 4_545 ?
Sb1 Zn3 2.52(7) 25_655 ?
Sb1 Zn3 2.47(6) 3_665 ?
Sb1 Zn3 2.52(7) 35_645 ?
Sb1 Zn4 2.64(5) 8_545 ?
Sb1 Zn4 2.64(5) 18_654 ?
Sb1 Zn4 2.53(5) 35_645 ?
Sb1 Zn4 2.53(5) 25_655 ?
Sb1 Zn2 2.12(10) 30_445 ?
Sb1 Zn2 2.12(10) 32 ?
Sb2 Sb2 2.744(10) 16_544 ?
Sb2 Zn1 2.566(5) . ?
Sb2 Zn1 2.566(5) 3_665 ?
Sb2 Zn1 2.566(5) 2_655 ?
Sb2 Zn3 2.58(6) 2_655 ?
Sb2 Zn3 2.58(6) 3_665 ?
Sb2 Zn3 2.58(6) . ?
Sb2 Zn4 2.83(5) . ?
Sb2 Zn4 2.83(5) 2_655 ?
Sb2 Zn2 2.44(10) . ?
Sb2 Zn2 2.44(10) 3_665 ?
Sb2 Zn2 2.44(10) 2_655 ?
Zn1 Sb1 2.675(6) 25_655 ?
Zn1 Sb1 2.592(6) 33_545 ?
Zn1 Zn1 2.600(10) 25_655 ?
Zn3 Sb1 2.52(7) 25_655 ?
Zn3 Sb1 2.75(7) 33_545 ?
Zn3 Sb1 2.47(6) 2_655 ?
Zn3 Zn3 1.88(12) 6_765 ?
Zn3 Zn4 1.91(9) 17_554 ?
Zn3 Zn4 2.93(8) 25_655 ?
Zn3 Zn4 2.64(8) . ?
Zn3 Zn2 2.27(13) 33_545 ?
Zn3 Zn2 2.94(12) 29_655 ?
Zn3 Zn2 2.69(11) 6_765 ?
Zn3 Zn2 1.37(13) . ?
Zn4 Sb1 2.53(5) 25_655 ?
Zn4 Sb1 2.64(5) 15_654 ?
Zn4 Sb2 2.85(5) 16_544 ?
Zn4 Zn3 1.91(9) 17_554 ?
Zn4 Zn4 2.71(10) 17_554 ?
Zn4 Zn4 2.64(10) 25_655 ?
Zn4 Zn4 2.26(10) 18_654 ?
Zn4 Zn2 2.82(14) . ?
Zn4 Zn2 2.47(12) 25_655 ?
Zn2 Sb1 2.12(10) 33_545 ?
Zn2 Sb2 2.88(12) 31_655 ?
Zn2 Zn3 2.69(11) 6_765 ?
Zn2 Zn3 2.27(13) 32 ?
Zn2 Zn3 2.94(12) 35_645 ?
Zn2 Zn4 3.12(13) 17_554 ?
Zn2 Zn4 2.47(12) 25_655 ?
Zn2 Zn2 2.22(13) 32 ?
Zn2 Zn2 2.22(13) 33_545 ?

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
Zn1 Sb1 Zn1 130.8(3) 32 30_445 ?
Zn3 Sb1 Zn3 45(3) 4_545 3_665 ?
Zn3 Sb1 Zn3 129(2) 3_665 35_645 ?
Zn3 Sb1 Zn3 93(3) 25_655 35_645 ?
Zn3 Sb1 Zn3 129(2) 4_545 25_655 ?
Zn3 Sb1 Zn3 130.7(10) 3_665 25_655 ?
Zn3 Sb1 Zn3 130.7(10) 4_545 35_645 ?
Zn3 Sb1 Zn4 167.3(19) 4_545 25_655 ?
Zn3 Sb1 Zn4 44(2) 3_665 18_654 ?
Zn3 Sb1 Zn4 72(2) 3_665 8_545 ?
Zn3 Sb1 Zn4 125.9(18) 3_665 25_655 ?
Zn3 Sb1 Zn4 144.8(18) 35_645 18_654 ?
Zn3 Sb1 Zn4 63.0(18) 25_655 25_655 ?
Zn3 Sb1 Zn4 87.2(19) 35_645 8_545 ?
Zn3 Sb1 Zn4 45(2) 35_645 25_655 ?
Zn3 Sb1 Zn4 87.2(19) 25_655 18_654 ?
Zn3 Sb1 Zn4 125.9(18) 4_545 35_645 ?
Zn3 Sb1 Zn4 44(2) 4_545 8_545 ?
Zn3 Sb1 Zn4 167.3(19) 3_665 35_645 ?
Zn3 Sb1 Zn4 144.8(18) 25_655 8_545 ?
Zn3 Sb1 Zn4 63.0(18) 35_645 35_645 ?
Zn3 Sb1 Zn4 72(2) 4_545 18_654 ?
Zn3 Sb1 Zn4 45(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 65(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 130.8(9) 35_645 18_654 ?
Zn4 Sb1 Zn4 106.6(17) 25_655 18_654 ?
Zn4 Sb1 Zn4 112(2) 18_654 8_545 ?
Zn4 Sb1 Zn4 130.8(9) 25_655 8_545 ?
Zn4 Sb1 Zn4 106.6(17) 35_645 8_545 ?
Zn2 Sb1 Zn3 79(3) 32 4_545 ?
Zn2 Sb1 Zn3 150(3) 30_445 35_645 ?
Zn2 Sb1 Zn3 70(3) 32 35_645 ?
Zn2 Sb1 Zn3 79(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 70(3) 30_445 25_655 ?
Zn2 Sb1 Zn3 150(3) 32 25_655 ?
Zn2 Sb1 Zn3 59(3) 32 3_665 ?
Zn2 Sb1 Zn3 59(3) 30_445 4_545 ?
Zn2 Sb1 Zn4 93(3) 32 18_654 ?
Zn2 Sb1 Zn4 132(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 88(3) 32 25_655 ?
Zn2 Sb1 Zn4 61(3) 30_445 18_654 ?
Zn2 Sb1 Zn4 61(3) 32 8_545 ?
Zn2 Sb1 Zn4 132(3) 32 35_645 ?
Zn2 Sb1 Zn4 88(3) 30_445 35_645 ?
Zn2 Sb1 Zn4 93(3) 30_445 8_545 ?
Zn2 Sb1 Zn2 135(5) 32 30_445 ?
Sb2 Sb2 Zn4 61.4(11) 16_544 . ?
Sb2 Sb2 Zn4 61.4(11) 16_544 2_655 ?
Zn1 Sb2 Sb2 99.60(17) 2_655 16_544 ?
Zn1 Sb2 Sb2 99.60(17) . 16_544 ?
Zn1 Sb2 Sb2 99.60(17) 3_665 16_544 ?
Zn1 Sb2 Zn1 117.28(9) . 3_665 ?
Zn1 Sb2 Zn1 117.28(10) . 2_655 ?
Zn1 Sb2 Zn1 117.28(9) 3_665 2_655 ?
Zn3 Sb2 Sb2 97.4(16) . 16_544 ?
Zn3 Sb2 Sb2 97.4(16) 2_655 16_544 ?
Zn3 Sb2 Sb2 97.4(16) 3_665 16_544 ?
Zn3 Sb2 Zn3 118.4(7) . 2_655 ?
Zn3 Sb2 Zn3 118.3(7) . 3_665 ?
Zn3 Sb2 Zn3 118.4(7) 3_665 2_655 ?
Zn3 Sb2 Zn4 155.7(19) 3_665 2_655 ?
Zn3 Sb2 Zn4 78.6(18) . 2_655 ?
Zn3 Sb2 Zn4 58.1(18) . . ?
Zn3 Sb2 Zn4 58.1(18) 2_655 2_655 ?
Zn3 Sb2 Zn4 155.7(19) 2_655 . ?
Zn3 Sb2 Zn4 78.6(18) 3_665 . ?
Zn4 Sb2 Zn4 99.1(14) . 2_655 ?
Zn2 Sb2 Sb2 121(3) . 16_544 ?
Zn2 Sb2 Sb2 121(3) 2_655 16_544 ?
Zn2 Sb2 Sb2 121(3) 3_665 16_544 ?
Zn2 Sb2 Zn3 31(3) . . ?
Zn2 Sb2 Zn3 93(3) 2_655 . ?
Zn2 Sb2 Zn3 31(3) 3_665 3_665 ?
Zn2 Sb2 Zn3 127(3) . 2_655 ?
Zn2 Sb2 Zn3 93(3) . 3_665 ?
Zn2 Sb2 Zn3 93(3) 3_665 2_655 ?
Zn2 Sb2 Zn3 127(3) 2_655 3_665 ?
Zn2 Sb2 Zn3 31(3) 2_655 2_655 ?
Zn2 Sb2 Zn3 127(3) 3_665 . ?
Zn2 Sb2 Zn4 108(2) . 2_655 ?
Zn2 Sb2 Zn4 150(3) 2_655 . ?
Zn2 Sb2 Zn4 64(3) . . ?
Zn2 Sb2 Zn4 150(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 64(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 108(2) 3_665 . ?
Zn2 Sb2 Zn2 96(4) . 3_665 ?
Zn2 Sb2 Zn2 96(4) . 2_655 ?
Zn2 Sb2 Zn2 96(4) 3_665 2_655 ?
Sb1 Zn1 Sb1 105.7(2) 33_545 . ?
Sb1 Zn1 Sb1 122.1(2) 25_655 . ?
Sb1 Zn1 Sb1 99.81(16) 33_545 25_655 ?
Sb1 Zn1 Zn1 117.2(3) 33_545 25_655 ?
Sb2 Zn1 Sb1 123.6(2) . 33_545 ?
Sb2 Zn1 Sb1 115.6(2) . 25_655 ?
Sb2 Zn1 Sb1 91.41(17) . . ?
Sb2 Zn1 Zn1 118.1(3) . 25_655 ?
Zn1 Zn1 Sb1 61.5(2) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.6(2) 25_655 . ?
Sb1 Zn3 Sb1 108(2) 2_655 33_545 ?
Sb1 Zn3 Sb1 100(2) 25_655 33_545 ?
Sb1 Zn3 Sb1 115(2) 2_655 25_655 ?
Sb1 Zn3 Sb2 96(2) 2_655 . ?
Sb1 Zn3 Sb2 121(3) 25_655 . ?
Sb1 Zn3 Zn4 62.6(18) 25_655 25_655 ?
Sb1 Zn3 Zn4 58.7(19) 25_655 . ?
Sb1 Zn3 Zn4 142(3) 2_655 . ?
Sb1 Zn3 Zn4 55.3(16) 33_545 25_655 ?
Sb1 Zn3 Zn4 159(3) 2_655 25_655 ?
Sb1 Zn3 Zn2 83(3) 2_655 6_765 ?
Sb1 Zn3 Zn2 70(3) 25_655 29_655 ?
Sb1 Zn3 Zn2 45(2) 2_655 29_655 ?
Sb1 Zn3 Zn2 48(3) 25_655 6_765 ?
Sb1 Zn3 Zn2 113(3) 33_545 29_655 ?
Sb2 Zn3 Sb1 117(2) . 33_545 ?
Sb2 Zn3 Zn4 102(2) . 25_655 ?
Sb2 Zn3 Zn4 65.7(18) . . ?
Sb2 Zn3 Zn2 165(4) . 6_765 ?
Sb2 Zn3 Zn2 125(3) . 29_655 ?
Zn3 Zn3 Sb1 76(3) 6_765 25_655 ?
Zn3 Zn3 Sb1 67.7(15) 6_765 2_655 ?
Zn3 Zn3 Sb1 63(3) 6_765 33_545 ?
Zn3 Zn3 Sb2 162(3) 6_765 . ?
Zn3 Zn3 Zn4 105(5) 6_765 17_554 ?
Zn3 Zn3 Zn4 133(4) 6_765 . ?
Zn3 Zn3 Zn4 92.8(17) 6_765 25_655 ?
Zn3 Zn3 Zn2 28(4) 6_765 6_765 ?
Zn3 Zn3 Zn2 51(4) 6_765 29_655 ?
Zn3 Zn3 Zn2 90(5) 6_765 33_545 ?
Zn4 Zn3 Sb1 73(2) 17_554 2_655 ?
Zn4 Zn3 Sb1 68(3) 17_554 25_655 ?
Zn4 Zn3 Sb1 165(4) 17_554 33_545 ?
Zn4 Zn3 Sb1 110(2) . 33_545 ?
Zn4 Zn3 Sb2 77(3) 17_554 . ?
Zn4 Zn3 Zn4 121(4) 17_554 25_655 ?
Zn4 Zn3 Zn4 56(2) . 25_655 ?
Zn4 Zn3 Zn4 71(3) 17_554 . ?
Zn4 Zn3 Zn2 112(4) 17_554 33_545 ?
Zn4 Zn3 Zn2 126(3) 25_655 29_655 ?
Zn4 Zn3 Zn2 117(4) . 29_655 ?
Zn4 Zn3 Zn2 88(4) 17_554 6_765 ?
Zn4 Zn3 Zn2 56(3) 17_554 29_655 ?
Zn4 Zn3 Zn2 106(3) . 6_765 ?
Zn2 Zn3 Sb1 77(3) 6_765 33_545 ?
Zn2 Zn3 Sb1 49(5) . 33_545 ?
Zn2 Zn3 Sb1 119(6) . 25_655 ?
Zn2 Zn3 Sb1 165(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 123(6) . 2_655 ?
Zn2 Zn3 Sb1 53(3) 33_545 2_655 ?
Zn2 Zn3 Sb1 78(4) 33_545 33_545 ?
Zn2 Zn3 Sb2 73(3) 33_545 . ?
Zn2 Zn3 Sb2 69(5) . . ?
Zn2 Zn3 Zn3 111(7) . 6_765 ?
Zn2 Zn3 Zn4 83(6) . . ?
Zn2 Zn3 Zn4 124(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 144(6) . 17_554 ?
Zn2 Zn3 Zn4 82(3) 6_765 25_655 ?
Zn2 Zn3 Zn4 57(5) . 25_655 ?
Zn2 Zn3 Zn4 136(4) 33_545 . ?
Zn2 Zn3 Zn2 46(4) 6_765 29_655 ?
Zn2 Zn3 Zn2 97(5) 33_545 29_655 ?
Zn2 Zn3 Zn2 124(7) . 6_765 ?
Zn2 Zn3 Zn2 70(6) . 33_545 ?
Zn2 Zn3 Zn2 117(4) 33_545 6_765 ?
Zn2 Zn3 Zn2 159(8) . 29_655 ?
Sb1 Zn4 Sb1 109.4(18) 25_655 15_654 ?
Sb1 Zn4 Sb1 94.3(15) 15_654 . ?
Sb1 Zn4 Sb1 121.7(19) 25_655 . ?
Sb1 Zn4 Sb2 111.1(18) 25_655 16_544 ?
Sb1 Zn4 Sb2 86.7(15) 15_654 16_544 ?
Sb1 Zn4 Sb2 132.9(19) 15_654 . ?
Sb1 Zn4 Sb2 111.7(18) 25_655 . ?
Sb1 Zn4 Zn3 58.3(18) 25_655 . ?
Sb1 Zn4 Zn4 57.6(11) 25_655 17_554 ?
Sb1 Zn4 Zn4 129(3) 15_654 17_554 ?
Sb1 Zn4 Zn4 67(2) 25_655 25_655 ?
Sb1 Zn4 Zn2 79(2) 25_655 . ?
Sb1 Zn4 Zn2 162(3) 15_654 . ?
Sb2 Zn4 Sb1 83.1(14) . . ?
Sb2 Zn4 Sb1 123.1(17) 16_544 . ?
Sb2 Zn4 Sb2 57.8(9) . 16_544 ?
Zn3 Zn4 Sb1 158(3) 17_554 . ?
Zn3 Zn4 Sb1 167(3) . 15_654 ?
Zn3 Zn4 Sb1 96(2) . . ?
Zn3 Zn4 Sb1 64(2) 17_554 15_654 ?
Zn3 Zn4 Sb1 67(2) 17_554 25_655 ?
Zn3 Zn4 Sb2 114(3) 17_554 . ?
Zn3 Zn4 Sb2 56.2(17) . . ?
Zn3 Zn4 Sb2 62(2) 17_554 16_544 ?
Zn3 Zn4 Sb2 94(2) . 16_544 ?
Zn3 Zn4 Zn3 105(3) 17_554 . ?
Zn3 Zn4 Zn4 68(3) . 25_655 ?
Zn3 Zn4 Zn4 67(3) 17_554 17_554 ?
Zn3 Zn4 Zn4 42(2) . 17_554 ?
Zn3 Zn4 Zn4 111(4) 17_554 18_654 ?
Zn3 Zn4 Zn4 129(4) 17_554 25_655 ?
Zn3 Zn4 Zn2 29(3) . . ?
Zn3 Zn4 Zn2 134(4) 17_554 . ?
Zn3 Zn4 Zn2 83(4) 17_554 25_655 ?
Zn4 Zn4 Sb1 114(3) 25_655 15_654 ?
Zn4 Zn4 Sb1 135(3) 17_554 . ?
Zn4 Zn4 Sb1 71(2) 18_654 15_654 ?
Zn4 Zn4 Sb1 61(2) 18_654 . ?
Zn4 Zn4 Sb1 54.6(19) 25_655 . ?
Zn4 Zn4 Sb1 177(2) 18_654 25_655 ?
Zn4 Zn4 Sb2 61.2(14) 17_554 16_544 ?
Zn4 Zn4 Sb2 103(3) 25_655 . ?
Zn4 Zn4 Sb2 159(3) 25_655 16_544 ?
Zn4 Zn4 Sb2 66.1(16) 18_654 16_544 ?
Zn4 Zn4 Sb2 61.9(14) 17_554 . ?
Zn4 Zn4 Sb2 67.0(16) 18_654 . ?
Zn4 Zn4 Zn3 121(3) 18_654 . ?
Zn4 Zn4 Zn4 105(3) 25_655 17_554 ?
Zn4 Zn4 Zn4 115(4) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.98(15) 18_654 17_554 ?
Zn4 Zn4 Zn2 54(3) 25_655 . ?
Zn4 Zn4 Zn2 103(3) 18_654 25_655 ?
Zn4 Zn4 Zn2 69(3) 17_554 . ?
Zn4 Zn4 Zn2 102(4) 18_654 . ?
Zn2 Zn4 Sb1 79(3) 25_655 25_655 ?
Zn2 Zn4 Sb1 49(3) 25_655 15_654 ?
Zn2 Zn4 Sb1 68(2) . . ?
Zn2 Zn4 Sb1 79(3) 25_655 . ?
Zn2 Zn4 Sb2 51(2) . . ?
Zn2 Zn4 Sb2 106(2) . 16_544 ?
Zn2 Zn4 Sb2 134(4) 25_655 16_544 ?
Zn2 Zn4 Sb2 162(3) 25_655 . ?
Zn2 Zn4 Zn3 126(4) 25_655 . ?
Zn2 Zn4 Zn4 134(3) 25_655 17_554 ?
Zn2 Zn4 Zn4 67(3) 25_655 25_655 ?
Zn2 Zn4 Zn2 121(3) 25_655 . ?
Sb1 Zn2 Sb2 97(5) 33_545 31_655 ?
Sb1 Zn2 Sb2 169(6) 33_545 . ?
Sb1 Zn2 Zn3 56(3) 33_545 35_645 ?
Sb1 Zn2 Zn3 68(4) 33_545 32 ?
Sb1 Zn2 Zn3 62(3) 33_545 6_765 ?
Sb1 Zn2 Zn4 70(3) 33_545 25_655 ?
Sb1 Zn2 Zn4 123(4) 33_545 17_554 ?
Sb1 Zn2 Zn4 126(5) 33_545 . ?
Sb1 Zn2 Zn2 104(7) 33_545 32 ?
Sb1 Zn2 Zn2 94(7) 33_545 33_545 ?
Sb2 Zn2 Sb2 74(3) . 31_655 ?
Sb2 Zn2 Zn3 118(4) . 6_765 ?
Sb2 Zn2 Zn3 98(4) 31_655 35_645 ?
Sb2 Zn2 Zn3 130(4) . 35_645 ?
Sb2 Zn2 Zn4 121(5) . 25_655 ?
Sb2 Zn2 Zn4 60(3) . 17_554 ?
Sb2 Zn2 Zn4 65(3) . . ?
Sb2 Zn2 Zn4 122(3) 31_655 17_554 ?
Zn3 Zn2 Sb1 102(6) . 33_545 ?
Zn3 Zn2 Sb2 127(6) . 31_655 ?
Zn3 Zn2 Sb2 110(4) 32 . ?
Zn3 Zn2 Sb2 123(5) 6_765 31_655 ?
Zn3 Zn2 Sb2 80(5) . . ?
Zn3 Zn2 Sb2 59(3) 32 31_655 ?
Zn3 Zn2 Zn3 41(5) . 6_765 ?
Zn3 Zn2 Zn3 170(7) . 32 ?
Zn3 Zn2 Zn3 107(3) 6_765 35_645 ?
Zn3 Zn2 Zn3 40(3) 32 35_645 ?
Zn3 Zn2 Zn3 130(5) 32 6_765 ?
Zn3 Zn2 Zn3 133(6) . 35_645 ?
Zn3 Zn2 Zn4 62(3) 6_765 17_554 ?
Zn3 Zn2 Zn4 98(4) 6_765 . ?
Zn3 Zn2 Zn4 21(4) . 17_554 ?
Zn3 Zn2 Zn4 68(6) . . ?
Zn3 Zn2 Zn4 95(7) . 25_655 ?
Zn3 Zn2 Zn4 115(5) 32 . ?
Zn3 Zn2 Zn4 167(5) 32 17_554 ?
Zn3 Zn2 Zn4 138(5) 35_645 17_554 ?
Zn3 Zn2 Zn4 79(4) 32 25_655 ?
Zn3 Zn2 Zn2 74(6) . 33_545 ?
Zn3 Zn2 Zn2 154(10) . 32 ?
Zn4 Zn2 Sb2 133(4) . 31_655 ?
Zn4 Zn2 Sb2 137(4) 25_655 31_655 ?
Zn4 Zn2 Zn3 91(4) . 35_645 ?
Zn4 Zn2 Zn3 87(4) 25_655 6_765 ?
Zn4 Zn2 Zn3 40(2) 25_655 35_645 ?
Zn4 Zn2 Zn4 59(3) 25_655 . ?
Zn4 Zn2 Zn4 98(4) 25_655 17_554 ?
Zn4 Zn2 Zn4 54(3) . 17_554 ?
Zn2 Zn2 Sb2 55(4) 33_545 31_655 ?
Zn2 Zn2 Sb2 76(3) 33_545 . ?
Zn2 Zn2 Sb2 55(4) 32 31_655 ?
Zn2 Zn2 Sb2 76(3) 32 . ?
Zn2 Zn2 Zn3 35(5) 32 32 ?
Zn2 Zn2 Zn3 139(9) 33_545 35_645 ?
Zn2 Zn2 Zn3 61(4) 32 35_645 ?
Zn2 Zn2 Zn3 73(4) 33_545 6_765 ?
Zn2 Zn2 Zn3 108(8) 33_545 32 ?
Zn2 Zn2 Zn3 165(7) 32 6_765 ?
Zn2 Zn2 Zn4 88(5) 32 25_655 ?
Zn2 Zn2 Zn4 159(5) 33_545 25_655 ?
Zn2 Zn2 Zn4 79(5) 33_545 17_554 ?
Zn2 Zn2 Zn4 129(7) 33_545 . ?
Zn2 Zn2 Zn4 132(7) 32 17_554 ?
Zn2 Zn2 Zn4 91(6) 32 . ?
Zn2 Zn2 Zn2 110(6) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -85(6) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 76(7) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb2 169(6) 33_545 . . . ?
Sb1 Zn3 Zn2 Sb2 108(9) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -176(4) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 84(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 -115(4) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 23(10) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Zn3 -76(6) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -139(7) 2_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 23(12) 25_655 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 -54(6) 33_545 . . 35_645 ?
Sb1 Zn3 Zn2 Zn3 9(7) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 85(4) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn4 -156(4) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 150(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn4 106(12) 2_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 6(7) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -124(5) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 -70(4) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -92(11) 25_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -169(7) 33_545 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -48(4) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn2 -89(17) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 5(6) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 167(5) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -166(21) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn2 109(18) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 91(8) 33_545 . . 33_545 ?
Sb2 Zn3 Zn2 Sb1 -169(6) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb2 -61(6) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 -160(3) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn3 137(10) . . . 35_645 ?
Sb2 Zn3 Zn2 Zn4 67(2) . . . . ?
Sb2 Zn3 Zn2 Zn4 121(5) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 22(11) . . . 17_554 ?
Sb2 Zn3 Zn2 Zn2 -78.4(19) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn2 25(15) . . . 32 ?
Zn3 Zn3 Zn2 Sb1 -9(7) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 160(3) 6_765 . . . ?
Zn3 Zn3 Zn2 Sb2 99(7) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Zn3 -63(11) 6_765 . . 35_645 ?
Zn3 Zn3 Zn2 Zn4 -177(13) 6_765 . . 17_554 ?
Zn3 Zn3 Zn2 Zn4 -133(4) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn4 -79(5) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn2 82(4) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 -175(15) 6_765 . . 32 ?
Zn4 Zn3 Zn2 Sb1 169(7) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 70(4) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 124(5) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 178(10) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -121(5) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -67(2) . . . . ?
Zn4 Zn3 Zn2 Sb2 -128(7) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -22(11) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 -83(13) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Zn3 79(5) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 16(6) 25_655 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 133(4) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 115(9) 17_554 . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 70(8) . . . 35_645 ?
Zn4 Zn3 Zn2 Zn3 177(13) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn4 44(9) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 -98(10) 25_655 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -44(9) . . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -54(4) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn4 98(10) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 54(4) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn2 161(6) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -145(4) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 3(25) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -96(19) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -42(17) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 -101(12) 17_554 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -36(18) 29_655 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -91(8) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 20(9) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 128(7) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 78.4(19) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 17(5) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 72(15) 29_655 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 -171(5) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 133(13) 29_655 . . . ?
Zn2 Zn3 Zn2 Zn3 -90(19) 29_655 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 -82(4) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -144(11) 33_545 . . 35_645 ?
Zn2 Zn3 Zn2 Zn3 -27(12) 29_655 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 28(3) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -34(12) 6_765 . . 35_645 ?
Zn2 Zn3 Zn2 Zn4 -105(5) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn4 -107(15) 29_655 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 155(23) 29_655 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 101(12) 33_545 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 -149(14) 6_765 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 145(4) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn4 -161(6) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -161(15) 29_655 . . . ?
Zn2 Zn3 Zn2 Zn4 -51(6) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn2 110(5) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 54(12) 29_655 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 104(14) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn2 158(10) 29_655 . . 32 ?
Zn2 Zn3 Zn2 Zn2 -146(14) 6_765 . . 32 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_Zn4Sb3_EM_P15
_database_code_depnum_ccdc_archive 'CCDC 1486288'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.5954(13)
_cell_length_b                   11.5954(13)
_cell_length_c                   11.926(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1388.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    803
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       9510000(150000)
_cell_measurement_theta_max      18.07
_cell_measurement_theta_min      4.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.061
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8149.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3083
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        18.171
_diffrn_reflns_theta_max         18.171
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                171
_reflns_number_total             204
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         204
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+229.0286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63694(18) 0.0000 0.2500 0.0268(7) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1985(2) 0.0179(7) Uani 1 3 d S T P . .
Zn1 Zn 0.8345(3) 0.2556(3) 0.2347(3) 0.0295(11) Uani 0.894(9) 1 d . . . A 1
Zn3 Zn 0.910(3) 0.397(3) 0.241(3) 0.014(6) Uiso 0.078(6) 1 d . . . A 2
Zn4 Zn 0.776(2) 0.198(2) 0.085(2) 0.014(6) Uiso 0.083(6) 1 d . . . A 2
Zn2 Zn 0.857(15) 0.334(15) 0.316(16) 0.014(6) Uiso 0.013(5) 1 d . . . A 2


_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 Zn1 2.574(3) 30_445 ?
Sb1 Zn1 2.574(3) 32 ?
Sb1 Zn3 2.44(3) 3_665 ?
Sb1 Zn3 2.61(3) 32 ?
Sb1 Zn3 2.61(3) 30_445 ?
Sb1 Zn3 2.44(3) 4_545 ?
Sb1 Zn4 2.55(2) 35_645 ?
Sb1 Zn4 2.55(2) 25_655 ?
Sb1 Zn4 2.63(3) 18_654 ?
Sb1 Zn4 2.63(3) 8_545 ?
Sb1 Zn2 1.94(16) 32 ?
Sb1 Zn2 1.94(16) 30_445 ?
Sb2 Sb2 2.748(5) 16_544 ?
Sb2 Zn1 2.557(3) . ?
Sb2 Zn1 2.557(3) 3_665 ?
Sb2 Zn1 2.557(3) 2_655 ?
Sb2 Zn3 2.59(3) 2_655 ?
Sb2 Zn3 2.59(3) . ?
Sb2 Zn3 2.59(3) 3_665 ?
Sb2 Zn4 2.81(2) . ?
Sb2 Zn4 2.81(2) 3_665 ?
Sb2 Zn2 2.61(16) 2_655 ?
Sb2 Zn2 2.61(16) 3_665 ?
Sb2 Zn2 2.61(16) . ?
Zn1 Sb1 2.574(3) 33_545 ?
Zn1 Sb1 2.675(3) 25_655 ?
Zn1 Zn1 2.614(5) 25_655 ?
Zn3 Sb1 2.65(3) 25_655 ?
Zn3 Sb1 2.61(3) 33_545 ?
Zn3 Sb1 2.44(3) 2_655 ?
Zn3 Zn3 1.81(5) 6_765 ?
Zn3 Zn4 2.89(4) 9_665 ?
Zn3 Zn4 2.93(3) 25_655 ?
Zn3 Zn4 2.76(4) . ?
Zn3 Zn4 2.07(4) 17_554 ?
Zn3 Zn2 2.27(17) 33_545 ?
Zn3 Zn2 2.47(16) 6_765 ?
Zn3 Zn2 1.13(18) . ?
Zn4 Sb1 2.63(3) 15_654 ?
Zn4 Sb1 2.55(2) 25_655 ?
Zn4 Sb2 2.83(2) 16_544 ?
Zn4 Zn3 2.07(4) 17_554 ?
Zn4 Zn3 2.89(4) 14_644 ?
Zn4 Zn4 2.65(5) 25_655 ?
Zn4 Zn4 2.20(5) 18_654 ?
Zn4 Zn4 2.72(5) 17_554 ?
Zn4 Zn2 2.65(16) 25_655 ?
Zn2 Sb1 1.94(16) 33_545 ?
Zn2 Sb2 2.85(17) 31_655 ?
Zn2 Zn3 2.47(16) 6_765 ?
Zn2 Zn3 2.27(17) 32 ?
Zn2 Zn4 2.91(16) 9_665 ?
Zn2 Zn4 3.11(18) 17_554 ?
Zn2 Zn4 2.65(16) 25_655 ?
Zn2 Zn2 2.24(17) 33_545 ?
Zn2 Zn2 2.24(17) 32 ?

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
Zn1 Sb1 Zn1 131.06(16) 32 30_445 ?
Zn3 Sb1 Zn3 104.5(9) 3_665 30_445 ?
Zn3 Sb1 Zn3 43.7(12) 4_545 3_665 ?
Zn3 Sb1 Zn3 83.5(11) 3_665 32 ?
Zn3 Sb1 Zn3 171.5(11) 30_445 32 ?
Zn3 Sb1 Zn3 83.5(11) 4_545 30_445 ?
Zn3 Sb1 Zn3 104.5(9) 4_545 32 ?
Zn3 Sb1 Zn4 126.0(8) 4_545 35_645 ?
Zn3 Sb1 Zn4 69.6(9) 3_665 8_545 ?
Zn3 Sb1 Zn4 68.0(8) 30_445 18_654 ?
Zn3 Sb1 Zn4 68.0(8) 32 8_545 ?
Zn3 Sb1 Zn4 126.0(8) 3_665 25_655 ?
Zn3 Sb1 Zn4 169.3(8) 3_665 35_645 ?
Zn3 Sb1 Zn4 48.1(9) 4_545 8_545 ?
Zn3 Sb1 Zn4 169.2(8) 4_545 25_655 ?
Zn3 Sb1 Zn4 117.1(8) 30_445 8_545 ?
Zn3 Sb1 Zn4 69.6(9) 4_545 18_654 ?
Zn3 Sb1 Zn4 48.1(9) 3_665 18_654 ?
Zn3 Sb1 Zn4 117.1(8) 32 18_654 ?
Zn4 Sb1 Zn3 104.2(8) 25_655 30_445 ?
Zn4 Sb1 Zn3 68.2(8) 25_655 32 ?
Zn4 Sb1 Zn3 68.2(8) 35_645 30_445 ?
Zn4 Sb1 Zn3 104.2(8) 35_645 32 ?
Zn4 Sb1 Zn4 64.5(11) 25_655 35_645 ?
Zn4 Sb1 Zn4 130.6(5) 25_655 8_545 ?
Zn4 Sb1 Zn4 130.6(5) 35_645 18_654 ?
Zn4 Sb1 Zn4 113.5(11) 18_654 8_545 ?
Zn4 Sb1 Zn4 106.1(8) 25_655 18_654 ?
Zn4 Sb1 Zn4 106.1(8) 35_645 8_545 ?
Zn2 Sb1 Zn3 163(5) 32 30_445 ?
Zn2 Sb1 Zn3 23(5) 32 32 ?
Zn2 Sb1 Zn3 61(5) 30_445 4_545 ?
Zn2 Sb1 Zn3 163(5) 30_445 32 ?
Zn2 Sb1 Zn3 23(5) 30_445 30_445 ?
Zn2 Sb1 Zn3 91(5) 32 4_545 ?
Zn2 Sb1 Zn3 61(5) 32 3_665 ?
Zn2 Sb1 Zn3 91(5) 30_445 3_665 ?
Zn2 Sb1 Zn4 69(5) 32 8_545 ?
Zn2 Sb1 Zn4 127(5) 30_445 25_655 ?
Zn2 Sb1 Zn4 79(5) 32 25_655 ?
Zn2 Sb1 Zn4 95(5) 30_445 8_545 ?
Zn2 Sb1 Zn4 127(5) 32 35_645 ?
Zn2 Sb1 Zn4 69(5) 30_445 18_654 ?
Zn2 Sb1 Zn4 79(5) 30_445 35_645 ?
Zn2 Sb1 Zn4 95(5) 32 18_654 ?
Zn2 Sb1 Zn2 151(9) 32 30_445 ?
Sb2 Sb2 Zn4 61.2(5) 16_544 3_665 ?
Sb2 Sb2 Zn4 61.2(5) 16_544 . ?
Zn1 Sb2 Sb2 99.71(9) 3_665 16_544 ?
Zn1 Sb2 Sb2 99.71(9) . 16_544 ?
Zn1 Sb2 Sb2 99.71(9) 2_655 16_544 ?
Zn1 Sb2 Zn1 117.21(5) . 2_655 ?
Zn1 Sb2 Zn1 117.21(5) 3_665 2_655 ?
Zn1 Sb2 Zn1 117.22(5) . 3_665 ?
Zn3 Sb2 Sb2 101.2(7) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.2(7) 2_655 16_544 ?
Zn3 Sb2 Sb2 101.2(7) . 16_544 ?
Zn3 Sb2 Zn3 116.3(4) . 3_665 ?
Zn3 Sb2 Zn3 116.3(4) 3_665 2_655 ?
Zn3 Sb2 Zn3 116.3(4) . 2_655 ?
Zn3 Sb2 Zn4 80.0(8) 2_655 3_665 ?
Zn3 Sb2 Zn4 61.3(8) 3_665 3_665 ?
Zn3 Sb2 Zn4 159.2(9) . 3_665 ?
Zn3 Sb2 Zn4 80.0(8) 3_665 . ?
Zn3 Sb2 Zn4 159.2(9) 2_655 . ?
Zn3 Sb2 Zn4 61.3(8) . . ?
Zn3 Sb2 Zn2 25(4) 2_655 2_655 ?
Zn3 Sb2 Zn2 97(4) 3_665 . ?
Zn3 Sb2 Zn2 97(4) 2_655 3_665 ?
Zn3 Sb2 Zn2 97(4) . 2_655 ?
Zn3 Sb2 Zn2 118(4) . 3_665 ?
Zn3 Sb2 Zn2 118(4) 3_665 2_655 ?
Zn3 Sb2 Zn2 25(4) . . ?
Zn3 Sb2 Zn2 25(4) 3_665 3_665 ?
Zn3 Sb2 Zn2 118(4) 2_655 . ?
Zn4 Sb2 Zn4 98.8(7) . 3_665 ?
Zn2 Sb2 Sb2 123(4) 2_655 16_544 ?
Zn2 Sb2 Sb2 123(4) . 16_544 ?
Zn2 Sb2 Sb2 123(4) 3_665 16_544 ?
Zn2 Sb2 Zn4 102(4) 3_665 . ?
Zn2 Sb2 Zn4 69(4) . . ?
Zn2 Sb2 Zn4 102(4) 2_655 3_665 ?
Zn2 Sb2 Zn4 157(3) 2_655 . ?
Zn2 Sb2 Zn4 69(4) 3_665 3_665 ?
Zn2 Sb2 Zn4 157(3) . 3_665 ?
Zn2 Sb2 Zn2 94(6) . 2_655 ?
Zn2 Sb2 Zn2 94(6) . 3_665 ?
Zn2 Sb2 Zn2 94(6) 3_665 2_655 ?
Sb1 Zn1 Sb1 105.80(11) 33_545 . ?
Sb1 Zn1 Sb1 121.77(10) 25_655 . ?
Sb1 Zn1 Sb1 99.95(9) 33_545 25_655 ?
Sb1 Zn1 Zn1 117.25(16) 33_545 25_655 ?
Sb2 Zn1 Sb1 123.86(12) . 33_545 ?
Sb2 Zn1 Sb1 115.62(13) . 25_655 ?
Sb2 Zn1 Sb1 91.21(9) . . ?
Sb2 Zn1 Zn1 117.66(17) . 25_655 ?
Zn1 Zn1 Sb1 61.30(12) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.47(11) 25_655 . ?
Sb1 Zn3 Sb1 99.7(9) 33_545 25_655 ?
Sb1 Zn3 Sb1 112.8(11) 2_655 33_545 ?
Sb1 Zn3 Sb1 111.5(10) 2_655 25_655 ?
Sb1 Zn3 Sb2 96.7(9) 2_655 . ?
Sb1 Zn3 Zn4 60.9(8) 25_655 25_655 ?
Sb1 Zn3 Zn4 161.7(12) 2_655 25_655 ?
Sb1 Zn3 Zn4 136.5(14) 2_655 . ?
Sb1 Zn3 Zn4 113.2(10) 25_655 9_665 ?
Sb1 Zn3 Zn4 110.5(11) 33_545 . ?
Sb1 Zn3 Zn4 56.3(8) 33_545 25_655 ?
Sb1 Zn3 Zn4 56.2(8) 25_655 . ?
Sb1 Zn3 Zn4 54.9(7) 33_545 9_665 ?
Sb1 Zn3 Zn4 58.3(8) 2_655 9_665 ?
Sb1 Zn3 Zn2 80(4) 2_655 6_765 ?
Sb2 Zn3 Sb1 121.2(11) . 33_545 ?
Sb2 Zn3 Sb1 115.5(11) . 25_655 ?
Sb2 Zn3 Zn4 130.8(12) . 9_665 ?
Sb2 Zn3 Zn4 101.6(9) . 25_655 ?
Sb2 Zn3 Zn4 63.4(8) . . ?
Zn3 Zn3 Sb1 71.0(16) 6_765 33_545 ?
Zn3 Zn3 Sb1 68.7(15) 6_765 25_655 ?
Zn3 Zn3 Sb1 68.1(6) 6_765 2_655 ?
Zn3 Zn3 Sb2 164.2(9) 6_765 . ?
Zn3 Zn3 Zn4 93.7(7) 6_765 25_655 ?
Zn3 Zn3 Zn4 124.5(18) 6_765 . ?
Zn3 Zn3 Zn4 45.4(16) 6_765 9_665 ?
Zn3 Zn3 Zn4 96(2) 6_765 17_554 ?
Zn3 Zn3 Zn2 25(4) 6_765 6_765 ?
Zn3 Zn3 Zn2 100(4) 6_765 33_545 ?
Zn4 Zn3 Sb1 64.0(11) 17_554 25_655 ?
Zn4 Zn3 Sb1 70.7(10) 17_554 2_655 ?
Zn4 Zn3 Sb1 162.6(15) 17_554 33_545 ?
Zn4 Zn3 Sb2 74.0(11) 17_554 . ?
Zn4 Zn3 Zn4 66.8(13) 17_554 . ?
Zn4 Zn3 Zn4 115.1(16) 17_554 25_655 ?
Zn4 Zn3 Zn4 162.4(12) . 9_665 ?
Zn4 Zn3 Zn4 123.7(14) 17_554 9_665 ?
Zn4 Zn3 Zn4 55.5(11) . 25_655 ?
Zn4 Zn3 Zn4 107.7(10) 9_665 25_655 ?
Zn4 Zn3 Zn2 103(5) 17_554 33_545 ?
Zn4 Zn3 Zn2 79(4) 17_554 6_765 ?
Zn2 Zn3 Sb1 119(9) . 2_655 ?
Zn2 Zn3 Sb1 85(4) 6_765 33_545 ?
Zn2 Zn3 Sb1 126(8) . 25_655 ?
Zn2 Zn3 Sb1 43(8) . 33_545 ?
Zn2 Zn3 Sb1 160(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 91(5) 33_545 33_545 ?
Zn2 Zn3 Sb1 48(4) 33_545 2_655 ?
Zn2 Zn3 Sb1 44(4) 6_765 25_655 ?
Zn2 Zn3 Sb2 71(4) 33_545 . ?
Zn2 Zn3 Sb2 78(8) . . ?
Zn2 Zn3 Sb2 152(5) 6_765 . ?
Zn2 Zn3 Zn3 112(9) . 6_765 ?
Zn2 Zn3 Zn4 79(9) . 9_665 ?
Zn2 Zn3 Zn4 84(4) 6_765 25_655 ?
Zn2 Zn3 Zn4 101(4) 6_765 . ?
Zn2 Zn3 Zn4 60(4) 33_545 9_665 ?
Zn2 Zn3 Zn4 96(9) . . ?
Zn2 Zn3 Zn4 152(8) . 17_554 ?
Zn2 Zn3 Zn4 65(8) . 25_655 ?
Zn2 Zn3 Zn4 135(4) 33_545 . ?
Zn2 Zn3 Zn4 138(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 70(4) 6_765 9_665 ?
Zn2 Zn3 Zn2 74(8) . 33_545 ?
Zn2 Zn3 Zn2 127(9) . 6_765 ?
Zn2 Zn3 Zn2 121(3) 33_545 6_765 ?
Sb1 Zn4 Sb1 121.3(10) 25_655 . ?
Sb1 Zn4 Sb1 94.7(7) 15_654 . ?
Sb1 Zn4 Sb1 108.7(9) 25_655 15_654 ?
Sb1 Zn4 Sb2 133.9(9) 15_654 . ?
Sb1 Zn4 Sb2 111.4(9) 25_655 . ?
Sb1 Zn4 Sb2 110.7(9) 25_655 16_544 ?
Sb1 Zn4 Sb2 86.9(8) 15_654 16_544 ?
Sb1 Zn4 Zn3 59.7(8) 25_655 . ?
Sb1 Zn4 Zn3 56.9(7) 25_655 14_644 ?
Sb1 Zn4 Zn3 52.2(7) 15_654 14_644 ?
Sb1 Zn4 Zn3 168.3(12) 15_654 . ?
Sb1 Zn4 Zn3 125.2(10) . 14_644 ?
Sb1 Zn4 Zn4 129.2(16) 15_654 17_554 ?
Sb1 Zn4 Zn4 57.7(5) 25_655 17_554 ?
Sb1 Zn4 Zn4 66.1(10) 25_655 25_655 ?
Sb1 Zn4 Zn4 113.4(13) 15_654 25_655 ?
Sb1 Zn4 Zn2 43(4) 15_654 25_655 ?
Sb1 Zn4 Zn2 85(3) 25_655 25_655 ?
Sb2 Zn4 Sb1 83.4(7) . . ?
Sb2 Zn4 Sb1 124.0(8) 16_544 . ?
Sb2 Zn4 Sb2 58.3(5) . 16_544 ?
Sb2 Zn4 Zn3 151.4(11) . 14_644 ?
Sb2 Zn4 Zn3 99.3(10) 16_544 14_644 ?
Zn3 Zn4 Sb1 93.7(10) . . ?
Zn3 Zn4 Sb1 69.1(10) 17_554 25_655 ?
Zn3 Zn4 Sb1 155.8(14) 17_554 . ?
Zn3 Zn4 Sb1 61.2(10) 17_554 15_654 ?
Zn3 Zn4 Sb2 114.5(12) 17_554 . ?
Zn3 Zn4 Sb2 95.1(9) . 16_544 ?
Zn3 Zn4 Sb2 61.4(10) 17_554 16_544 ?
Zn3 Zn4 Sb2 55.4(7) . . ?
Zn3 Zn4 Zn3 109.7(14) 17_554 . ?
Zn3 Zn4 Zn3 116.1(11) . 14_644 ?
Zn3 Zn4 Zn3 38.6(12) 17_554 14_644 ?
Zn3 Zn4 Zn4 68.8(13) 17_554 17_554 ?
Zn3 Zn4 Zn4 109(2) 17_554 18_654 ?
Zn3 Zn4 Zn4 129.3(17) 17_554 25_655 ?
Zn3 Zn4 Zn2 82(4) 17_554 25_655 ?
Zn4 Zn4 Sb1 135.4(15) 17_554 . ?
Zn4 Zn4 Sb1 55.2(9) 25_655 . ?
Zn4 Zn4 Sb1 71.3(11) 18_654 15_654 ?
Zn4 Zn4 Sb1 61.3(10) 18_654 . ?
Zn4 Zn4 Sb1 177.2(13) 18_654 25_655 ?
Zn4 Zn4 Sb2 67.5(8) 18_654 . ?
Zn4 Zn4 Sb2 66.5(8) 18_654 16_544 ?
Zn4 Zn4 Sb2 60.8(7) 17_554 16_544 ?
Zn4 Zn4 Sb2 103.1(14) 25_655 . ?
Zn4 Zn4 Sb2 159.6(16) 25_655 16_544 ?
Zn4 Zn4 Sb2 61.6(7) 17_554 . ?
Zn4 Zn4 Zn3 120.1(15) 18_654 . ?
Zn4 Zn4 Zn3 92.9(11) 17_554 14_644 ?
Zn4 Zn4 Zn3 44.4(10) 17_554 . ?
Zn4 Zn4 Zn3 65.5(11) 25_655 . ?
Zn4 Zn4 Zn3 122.8(17) 18_654 14_644 ?
Zn4 Zn4 Zn3 95.3(13) 25_655 14_644 ?
Zn4 Zn4 Zn4 104.4(15) 25_655 17_554 ?
Zn4 Zn4 Zn4 116.5(19) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.97(8) 18_654 17_554 ?
Zn4 Zn4 Zn2 71(4) 25_655 25_655 ?
Zn4 Zn4 Zn2 97(3) 18_654 25_655 ?
Zn2 Zn4 Sb1 77(4) 25_655 . ?
Zn2 Zn4 Sb2 129(4) 25_655 16_544 ?
Zn2 Zn4 Sb2 160(4) 25_655 . ?
Zn2 Zn4 Zn3 48(4) 25_655 14_644 ?
Zn2 Zn4 Zn3 132(4) 25_655 . ?
Zn2 Zn4 Zn4 138(4) 25_655 17_554 ?
Sb1 Zn2 Sb2 169(8) 33_545 . ?
Sb1 Zn2 Sb2 102(7) 33_545 31_655 ?
Sb1 Zn2 Zn3 70(5) 33_545 32 ?
Sb1 Zn2 Zn3 73(5) 33_545 6_765 ?
Sb1 Zn2 Zn4 68(4) 33_545 25_655 ?
Sb1 Zn2 Zn4 60(4) 33_545 9_665 ?
Sb1 Zn2 Zn4 121(7) 33_545 . ?
Sb1 Zn2 Zn4 131(7) 33_545 17_554 ?
Sb1 Zn2 Zn2 114(10) 33_545 33_545 ?
Sb1 Zn2 Zn2 98(10) 33_545 32 ?
Sb2 Zn2 Sb2 72(4) . 31_655 ?
Sb2 Zn2 Zn4 123(5) 31_655 17_554 ?
Sb2 Zn2 Zn4 59(4) . 17_554 ?
Sb2 Zn2 Zn4 96(5) 31_655 9_665 ?
Sb2 Zn2 Zn4 109(6) . 25_655 ?
Sb2 Zn2 Zn4 129(6) . 9_665 ?
Sb2 Zn2 Zn4 59(4) . . ?
Sb2 Zn2 Zn4 122(5) 31_655 . ?
Zn3 Zn2 Sb1 114(10) . 33_545 ?
Zn3 Zn2 Sb2 118(7) 6_765 . ?
Zn3 Zn2 Sb2 59(4) 32 31_655 ?
Zn3 Zn2 Sb2 99(5) 32 . ?
Zn3 Zn2 Sb2 133(10) . 31_655 ?
Zn3 Zn2 Sb2 138(7) 6_765 31_655 ?
Zn3 Zn2 Sb2 76(8) . . ?
Zn3 Zn2 Zn3 142(7) 32 6_765 ?
Zn3 Zn2 Zn3 43(6) . 6_765 ?
Zn3 Zn2 Zn3 161(10) . 32 ?
Zn3 Zn2 Zn4 149(7) 32 17_554 ?
Zn3 Zn2 Zn4 78(8) . 9_665 ?
Zn3 Zn2 Zn4 87(5) 6_765 25_655 ?
Zn3 Zn2 Zn4 18(6) . 17_554 ?
Zn3 Zn2 Zn4 63(8) . . ?
Zn3 Zn2 Zn4 71(4) 32 25_655 ?
Zn3 Zn2 Zn4 61(4) 6_765 17_554 ?
Zn3 Zn2 Zn4 94(6) 6_765 . ?
Zn3 Zn2 Zn4 99(5) 32 . ?
Zn3 Zn2 Zn4 118(7) 32 9_665 ?
Zn3 Zn2 Zn4 44(3) 6_765 9_665 ?
Zn3 Zn2 Zn4 93(10) . 25_655 ?
Zn3 Zn2 Zn2 137(10) . 32 ?
Zn3 Zn2 Zn2 77(10) . 33_545 ?
Zn4 Zn2 Sb2 130(6) 25_655 31_655 ?
Zn4 Zn2 Zn4 52(3) . 17_554 ?
Zn4 Zn2 Zn4 115(5) 25_655 9_665 ?
Zn4 Zn2 Zn4 94(5) 9_665 17_554 ?
Zn4 Zn2 Zn4 94(6) 25_655 17_554 ?
Zn4 Zn2 Zn4 138(6) 9_665 . ?
Zn4 Zn2 Zn4 54(3) 25_655 . ?
Zn2 Zn2 Sb2 72(5) 33_545 . ?
Zn2 Zn2 Sb2 72(5) 32 . ?
Zn2 Zn2 Sb2 60(6) 33_545 31_655 ?
Zn2 Zn2 Sb2 60(6) 32 31_655 ?
Zn2 Zn2 Zn3 160(8) 32 6_765 ?
Zn2 Zn2 Zn3 29(6) 32 32 ?
Zn2 Zn2 Zn3 119(10) 33_545 32 ?
Zn2 Zn2 Zn3 83(7) 33_545 6_765 ?
Zn2 Zn2 Zn4 76(9) 32 . ?
Zn2 Zn2 Zn4 121(10) 33_545 . ?
Zn2 Zn2 Zn4 121(10) 32 17_554 ?
Zn2 Zn2 Zn4 170(10) 33_545 25_655 ?
Zn2 Zn2 Zn4 60(7) 33_545 9_665 ?
Zn2 Zn2 Zn4 145(10) 32 9_665 ?
Zn2 Zn2 Zn4 72(7) 32 25_655 ?
Zn2 Zn2 Zn4 77(9) 33_545 17_554 ?
Zn2 Zn2 Zn2 117(6) 33_545 32 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 -93(10) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 62(14) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb2 43(16) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -162(7) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 136(21) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 91(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Sb2 -113(6) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 -176(11) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn3 169(30) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 17(13) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -76(6) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -98(36) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -36(39) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 79(6) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn4 -44(6) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -163(8) 33_545 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 104(17) 2_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 111(6) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -101(19) 25_655 . . 17_554 ?
Sb1 Zn3 Zn2 Zn4 -114(9) 33_545 . . . ?
Sb1 Zn3 Zn2 Zn4 49(8) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 -52(6) 25_655 . . . ?
Sb1 Zn3 Zn2 Zn4 153(5) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn4 -160(2) 2_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -67(8) 33_545 . . 25_655 ?
Sb1 Zn3 Zn2 Zn4 -4(10) 25_655 . . 25_655 ?
Sb1 Zn3 Zn2 Zn2 134(12) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 173(5) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 18(7) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -133(21) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn2 111(14) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 -71(13) 25_655 . . 32 ?
Sb2 Zn3 Zn2 Sb1 176(11) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb2 -49(11) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 77(34) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -168(2) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn4 61(2) . . . . ?
Sb2 Zn3 Zn2 Zn4 109(5) . . . 25_655 ?
Sb2 Zn3 Zn2 Zn4 -136(3) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn4 12(18) . . . 17_554 ?
Sb2 Zn3 Zn2 Zn2 -74(3) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn2 42(11) . . . 32 ?
Zn3 Zn3 Zn2 Sb1 -17(13) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb2 168(2) 6_765 . . . ?
Zn3 Zn3 Zn2 Sb2 119(11) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Zn3 -115(33) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn4 -180(20) 6_765 . . 17_554 ?
Zn3 Zn3 Zn2 Zn4 32(5) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn4 -131(4) 6_765 . . . ?
Zn3 Zn3 Zn2 Zn4 -83(6) 6_765 . . 25_655 ?
Zn3 Zn3 Zn2 Zn2 -150(10) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn2 94(3) 6_765 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 114(9) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 67(8) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -49(8) 9_665 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 163(8) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb2 -109(5) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -61(2) . . . . ?
Zn4 Zn3 Zn2 Sb2 -61(26) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -157(16) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -12(18) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 -110(12) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 87(13) 9_665 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 136(3) 9_665 . . . ?
Zn4 Zn3 Zn2 Zn3 -32(31) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn3 65(42) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 -147(35) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn3 131(4) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 16(35) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 -32(5) 9_665 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 83(6) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 180(20) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn4 97(16) 17_554 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 47(4) . . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 162.9(14) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -115(4) 9_665 . . 25_655 ?
Zn4 Zn3 Zn2 Zn4 115(4) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 -162.9(14) 9_665 . . . ?
Zn4 Zn3 Zn2 Zn4 -97(16) 25_655 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 -47(4) 25_655 . . . ?
Zn4 Zn3 Zn2 Zn4 -49(16) . . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 148(15) 9_665 . . 17_554 ?
Zn4 Zn3 Zn2 Zn4 49(16) 17_554 . . . ?
Zn4 Zn3 Zn2 Zn4 -148(15) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn2 -135(5) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 177(8) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 30(28) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -19(13) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 -86(21) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 178(14) 9_665 . . 32 ?
Zn4 Zn3 Zn2 Zn2 -67(14) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 62(6) 9_665 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 6(17) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -111(14) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb2 25(9) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 -169(7) 6_765 . . . ?
Zn2 Zn3 Zn2 Sb2 142(11) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 74(3) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn3 23(5) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -92(32) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -94(3) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 151(34) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn4 135(5) 33_545 . . . ?
Zn2 Zn3 Zn2 Zn4 -177(8) 33_545 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 -62(6) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -60(10) 6_765 . . 25_655 ?
Zn2 Zn3 Zn2 Zn4 55(10) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 86(21) 33_545 . . 17_554 ?
Zn2 Zn3 Zn2 Zn4 -108(9) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn4 -157(24) 6_765 . . 17_554 ?
Zn2 Zn3 Zn2 Zn2 -127(5) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 117(6) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 116(9) 33_545 . . 32 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_EM_P16
_database_code_depnum_ccdc_archive 'CCDC 1486289'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.583(3)
_cell_length_b                   11.583(3)
_cell_length_c                   11.948(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1388.4(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    683
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       10190000(160000)
_cell_measurement_theta_max      18.14
_cell_measurement_theta_min      4.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.064
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8149.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    7.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2351
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        16.361
_diffrn_reflns_theta_max         16.361
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                134
_reflns_number_total             152
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.551
_refine_diff_density_min         -4.618
_refine_diff_density_rms         1.543
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         152
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      1.290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2484
_refine_ls_wR_factor_ref         0.2540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]+1*[Sof(Zn2)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6366(4) 0.0000 0.2500 0.021(3) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1997(5) 0.011(3) Uani 1 3 d S T P . .
Zn1 Zn 0.8345(6) 0.2552(5) 0.2351(7) 0.018(3) Uani 0.854(18) 1 d . . . A 1
Zn3 Zn 0.907(8) 0.384(9) 0.226(9) 0.017(13) Uiso 0.063(11) 1 d . . . A 2
Zn4 Zn 0.777(4) 0.204(4) 0.085(5) 0.017(13) Uiso 0.114(12) 1 d . . . A 2
Zn2 Zn 0.886(13) 0.377(13) 0.317(15) 0.017(13) Uiso 0.037(11) 1 d . . . A 2


_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 Zn1 2.570(7) 30_445 ?
Sb1 Zn1 2.570(7) 32 ?
Sb1 Zn3 2.47(9) 25_655 ?
Sb1 Zn3 2.58(9) 4_545 ?
Sb1 Zn3 2.47(9) 35_645 ?
Sb1 Zn3 2.58(8) 3_665 ?
Sb1 Zn4 2.66(5) 8_545 ?
Sb1 Zn4 2.54(4) 25_655 ?
Sb1 Zn4 2.66(5) 18_654 ?
Sb1 Zn4 2.54(4) 35_645 ?
Sb1 Zn2 1.98(14) 30_445 ?
Sb1 Zn2 1.98(14) 32 ?
Sb2 Zn1 2.556(6) . ?
Sb2 Zn1 2.556(6) 3_665 ?
Sb2 Zn1 2.556(6) 2_655 ?
Sb2 Zn3 2.57(8) . ?
Sb2 Zn3 2.57(8) 3_665 ?
Sb2 Zn3 2.57(8) 2_655 ?
Sb2 Zn4 2.77(5) . ?
Sb2 Zn4 2.77(5) 3_665 ?
Sb2 Zn4 2.77(5) 2_655 ?
Sb2 Zn2 2.72(14) . ?
Sb2 Zn2 2.72(14) 2_655 ?
Sb2 Zn2 2.72(14) 3_665 ?
Zn1 Sb1 2.681(8) 25_655 ?
Zn1 Sb1 2.570(7) 33_545 ?
Zn1 Zn1 2.613(13) 25_655 ?
Zn3 Sb1 2.47(9) 25_655 ?
Zn3 Sb1 2.70(10) 33_545 ?
Zn3 Sb1 2.58(8) 2_655 ?
Zn3 Zn3 1.95(16) 6_765 ?
Zn3 Zn4 2.51(11) . ?
Zn3 Zn4 2.87(10) 25_655 ?
Zn3 Zn4 1.95(11) 17_554 ?
Zn3 Zn2 2.14(16) 6_765 ?
Zn3 Zn2 2.88(19) 32 ?
Zn3 Zn2 1.11(18) . ?
Zn3 Zn2 2.83(17) 33_545 ?
Zn4 Sb1 2.54(4) 25_655 ?
Zn4 Sb1 2.66(5) 15_654 ?
Zn4 Sb2 2.78(5) 16_544 ?
Zn4 Zn3 2.87(10) 25_655 ?
Zn4 Zn3 1.95(11) 17_554 ?
Zn4 Zn4 2.59(9) 17_554 ?
Zn4 Zn4 2.22(8) 18_654 ?
Zn4 Zn4 2.73(10) 25_655 ?
Zn4 Zn2 2.56(16) 14_644 ?
Zn2 Sb1 2.74(13) 2_655 ?
Zn2 Sb1 1.98(14) 33_545 ?
Zn2 Sb2 2.94(14) 31_655 ?
Zn2 Zn3 2.83(17) 32 ?
Zn2 Zn3 2.88(19) 33_545 ?
Zn2 Zn3 2.14(16) 6_765 ?
Zn2 Zn4 2.56(16) 9_665 ?
Zn2 Zn2 2.8(3) 6_765 ?
Zn2 Zn2 2.36(13) 33_545 ?
Zn2 Zn2 2.36(13) 32 ?

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
Zn1 Sb1 Zn1 131.1(4) 32 30_445 ?
Zn3 Sb1 Zn3 129.8(11) 35_645 4_545 ?
Zn3 Sb1 Zn3 92(4) 25_655 35_645 ?
Zn3 Sb1 Zn3 130(3) 35_645 3_665 ?
Zn3 Sb1 Zn3 44(3) 4_545 3_665 ?
Zn3 Sb1 Zn3 130(3) 25_655 4_545 ?
Zn3 Sb1 Zn3 129.8(11) 25_655 3_665 ?
Zn3 Sb1 Zn4 46(2) 25_655 35_645 ?
Zn3 Sb1 Zn4 146(2) 25_655 8_545 ?
Zn3 Sb1 Zn4 72(2) 4_545 18_654 ?
Zn3 Sb1 Zn4 72(2) 3_665 8_545 ?
Zn3 Sb1 Zn4 44(3) 4_545 8_545 ?
Zn3 Sb1 Zn4 60(2) 35_645 35_645 ?
Zn3 Sb1 Zn4 44(3) 3_665 18_654 ?
Zn3 Sb1 Zn4 60(2) 25_655 25_655 ?
Zn3 Sb1 Zn4 86(2) 35_645 8_545 ?
Zn3 Sb1 Zn4 46(2) 35_645 25_655 ?
Zn3 Sb1 Zn4 146(2) 35_645 18_654 ?
Zn3 Sb1 Zn4 86(2) 25_655 18_654 ?
Zn4 Sb1 Zn3 169(2) 25_655 4_545 ?
Zn4 Sb1 Zn3 169(2) 35_645 3_665 ?
Zn4 Sb1 Zn3 127.8(19) 35_645 4_545 ?
Zn4 Sb1 Zn3 127.8(19) 25_655 3_665 ?
Zn4 Sb1 Zn4 131.4(8) 25_655 8_545 ?
Zn4 Sb1 Zn4 61(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 107.0(16) 25_655 18_654 ?
Zn4 Sb1 Zn4 107.0(16) 35_645 8_545 ?
Zn4 Sb1 Zn4 113(2) 18_654 8_545 ?
Zn4 Sb1 Zn4 131.4(8) 35_645 18_654 ?
Zn2 Sb1 Zn3 101(5) 32 4_545 ?
Zn2 Sb1 Zn3 127(5) 30_445 35_645 ?
Zn2 Sb1 Zn3 101(5) 30_445 3_665 ?
Zn2 Sb1 Zn3 76(4) 30_445 4_545 ?
Zn2 Sb1 Zn3 76(4) 32 3_665 ?
Zn2 Sb1 Zn3 127(5) 32 25_655 ?
Zn2 Sb1 Zn3 56(5) 32 35_645 ?
Zn2 Sb1 Zn3 56(5) 30_445 25_655 ?
Zn2 Sb1 Zn4 99(4) 30_445 8_545 ?
Zn2 Sb1 Zn4 68(4) 30_445 35_645 ?
Zn2 Sb1 Zn4 79(5) 30_445 18_654 ?
Zn2 Sb1 Zn4 68(4) 32 25_655 ?
Zn2 Sb1 Zn4 116(4) 30_445 25_655 ?
Zn2 Sb1 Zn4 99(4) 32 18_654 ?
Zn2 Sb1 Zn4 79(5) 32 8_545 ?
Zn2 Sb1 Zn4 116(4) 32 35_645 ?
Zn2 Sb1 Zn2 176(8) 32 30_445 ?
Zn1 Sb2 Zn1 117.32(12) . 3_665 ?
Zn1 Sb2 Zn1 117.32(12) . 2_655 ?
Zn1 Sb2 Zn1 117.32(12) 3_665 2_655 ?
Zn3 Sb2 Zn3 118.5(10) . 3_665 ?
Zn3 Sb2 Zn3 118.5(10) . 2_655 ?
Zn3 Sb2 Zn3 118.5(10) 3_665 2_655 ?
Zn3 Sb2 Zn4 153(2) 2_655 . ?
Zn3 Sb2 Zn4 153(2) . 3_665 ?
Zn3 Sb2 Zn4 153(2) 3_665 2_655 ?
Zn3 Sb2 Zn4 81(2) . 2_655 ?
Zn3 Sb2 Zn4 56(2) 3_665 3_665 ?
Zn3 Sb2 Zn4 56(2) 2_655 2_655 ?
Zn3 Sb2 Zn4 56(2) . . ?
Zn3 Sb2 Zn4 81(2) 3_665 . ?
Zn3 Sb2 Zn4 81(2) 2_655 3_665 ?
Zn3 Sb2 Zn2 112(4) 2_655 . ?
Zn3 Sb2 Zn2 24(4) . . ?
Zn3 Sb2 Zn2 111(4) 3_665 . ?
Zn3 Sb2 Zn2 24(4) 3_665 3_665 ?
Zn3 Sb2 Zn2 24(4) 2_655 2_655 ?
Zn3 Sb2 Zn2 111(4) 2_655 3_665 ?
Zn3 Sb2 Zn2 111(4) . 2_655 ?
Zn3 Sb2 Zn2 112(4) 3_665 2_655 ?
Zn3 Sb2 Zn2 112(4) . 3_665 ?
Zn4 Sb2 Zn4 97.4(15) . 3_665 ?
Zn4 Sb2 Zn4 97.4(15) 2_655 3_665 ?
Zn4 Sb2 Zn4 97.4(15) . 2_655 ?
Zn2 Sb2 Zn4 73(3) 3_665 3_665 ?
Zn2 Sb2 Zn4 95(3) . 2_655 ?
Zn2 Sb2 Zn4 166(3) . 3_665 ?
Zn2 Sb2 Zn4 166(3) 3_665 2_655 ?
Zn2 Sb2 Zn4 166(3) 2_655 . ?
Zn2 Sb2 Zn4 73(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 73(3) . . ?
Zn2 Sb2 Zn4 95(3) 3_665 . ?
Zn2 Sb2 Zn4 95(3) 2_655 3_665 ?
Zn2 Sb2 Zn2 96(5) . 3_665 ?
Zn2 Sb2 Zn2 96(5) 3_665 2_655 ?
Zn2 Sb2 Zn2 96(5) . 2_655 ?
Sb1 Zn1 Sb1 100.2(2) 33_545 25_655 ?
Sb1 Zn1 Sb1 105.9(3) 33_545 . ?
Sb1 Zn1 Sb1 121.8(3) 25_655 . ?
Sb1 Zn1 Zn1 117.6(3) 33_545 25_655 ?
Sb2 Zn1 Sb1 123.6(3) . 33_545 ?
Sb2 Zn1 Sb1 91.1(2) . . ?
Sb2 Zn1 Sb1 115.6(3) . 25_655 ?
Sb2 Zn1 Zn1 117.6(4) . 25_655 ?
Zn1 Zn1 Sb1 60.7(2) 25_655 . ?
Zn1 Zn1 Sb1 61.1(3) 25_655 25_655 ?
Sb1 Zn3 Sb1 113(3) 25_655 2_655 ?
Sb1 Zn3 Sb1 102(3) 25_655 33_545 ?
Sb1 Zn3 Sb1 106(3) 2_655 33_545 ?
Sb1 Zn3 Sb2 123(4) 25_655 . ?
Sb1 Zn3 Zn4 65(2) 25_655 25_655 ?
Sb1 Zn3 Zn4 61(3) 25_655 . ?
Sb1 Zn3 Zn4 159(4) 2_655 25_655 ?
Sb1 Zn3 Zn4 57(2) 33_545 25_655 ?
Sb1 Zn3 Zn2 91(5) 33_545 33_545 ?
Sb1 Zn3 Zn2 132(5) 2_655 32 ?
Sb1 Zn3 Zn2 115(4) 25_655 32 ?
Sb1 Zn3 Zn2 59(4) 33_545 32 ?
Sb1 Zn3 Zn2 43(3) 2_655 33_545 ?
Sb1 Zn3 Zn2 155(5) 25_655 33_545 ?
Sb2 Zn3 Sb1 93(2) . 2_655 ?
Sb2 Zn3 Sb1 118(4) . 33_545 ?
Sb2 Zn3 Zn4 105(3) . 25_655 ?
Sb2 Zn3 Zn2 66(3) . 33_545 ?
Sb2 Zn3 Zn2 65(3) . 32 ?
Zn3 Zn3 Sb1 67.9(17) 6_765 2_655 ?
Zn3 Zn3 Sb1 62(5) 6_765 33_545 ?
Zn3 Zn3 Sb1 74(5) 6_765 25_655 ?
Zn3 Zn3 Sb2 159(4) 6_765 . ?
Zn3 Zn3 Zn4 134(5) 6_765 . ?
Zn3 Zn3 Zn4 105(6) 6_765 17_554 ?
Zn3 Zn3 Zn4 92(2) 6_765 25_655 ?
Zn3 Zn3 Zn2 120(7) 6_765 32 ?
Zn3 Zn3 Zn2 31(5) 6_765 6_765 ?
Zn3 Zn3 Zn2 94(5) 6_765 33_545 ?
Zn4 Zn3 Sb1 69(3) 17_554 25_655 ?
Zn4 Zn3 Sb1 167(4) 17_554 33_545 ?
Zn4 Zn3 Sb1 116(3) . 33_545 ?
Zn4 Zn3 Sb1 139(4) . 2_655 ?
Zn4 Zn3 Sb1 70(3) 17_554 2_655 ?
Zn4 Zn3 Sb2 66(2) . . ?
Zn4 Zn3 Sb2 75(3) 17_554 . ?
Zn4 Zn3 Zn4 60(3) . 25_655 ?
Zn4 Zn3 Zn4 70(4) 17_554 . ?
Zn4 Zn3 Zn4 123(5) 17_554 25_655 ?
Zn4 Zn3 Zn2 53(3) 25_655 32 ?
Zn4 Zn3 Zn2 132(4) . 33_545 ?
Zn4 Zn3 Zn2 94(5) 17_554 33_545 ?
Zn4 Zn3 Zn2 73(4) . 32 ?
Zn4 Zn3 Zn2 78(6) 17_554 6_765 ?
Zn4 Zn3 Zn2 134(5) 17_554 32 ?
Zn2 Zn3 Sb1 142(9) . 25_655 ?
Zn2 Zn3 Sb1 89(6) 6_765 33_545 ?
Zn2 Zn3 Sb1 70(4) 6_765 2_655 ?
Zn2 Zn3 Sb1 40(7) . 33_545 ?
Zn2 Zn3 Sb1 86(8) . 2_655 ?
Zn2 Zn3 Sb1 50(5) 6_765 25_655 ?
Zn2 Zn3 Sb2 151(7) 6_765 . ?
Zn2 Zn3 Sb2 86(8) . . ?
Zn2 Zn3 Zn3 84(10) . 6_765 ?
Zn2 Zn3 Zn4 111(6) 6_765 . ?
Zn2 Zn3 Zn4 96(5) 6_765 25_655 ?
Zn2 Zn3 Zn4 125(9) . . ?
Zn2 Zn3 Zn4 86(8) . 25_655 ?
Zn2 Zn3 Zn4 139(6) 33_545 25_655 ?
Zn2 Zn3 Zn4 148(9) . 17_554 ?
Zn2 Zn3 Zn2 52(9) . 32 ?
Zn2 Zn3 Zn2 115(8) . 6_765 ?
Zn2 Zn3 Zn2 54(8) . 33_545 ?
Zn2 Zn3 Zn2 109(4) 6_765 33_545 ?
Zn2 Zn3 Zn2 90(7) 33_545 32 ?
Zn2 Zn3 Zn2 143(6) 6_765 32 ?
Sb1 Zn4 Sb1 93.1(13) 15_654 . ?
Sb1 Zn4 Sb1 119.9(19) 25_655 . ?
Sb1 Zn4 Sb1 107.8(18) 25_655 15_654 ?
Sb1 Zn4 Sb2 134.6(17) 15_654 . ?
Sb1 Zn4 Sb2 112.8(17) 25_655 16_544 ?
Sb1 Zn4 Sb2 86.9(15) 15_654 16_544 ?
Sb1 Zn4 Sb2 113.2(16) 25_655 . ?
Sb1 Zn4 Zn3 94(2) 25_655 25_655 ?
Sb1 Zn4 Zn3 58(2) 15_654 25_655 ?
Sb1 Zn4 Zn4 110(2) 15_654 25_655 ?
Sb1 Zn4 Zn4 66.3(16) 25_655 25_655 ?
Sb1 Zn4 Zn4 59.3(11) 25_655 17_554 ?
Sb1 Zn4 Zn2 46(3) 25_655 14_644 ?
Sb2 Zn4 Sb1 124.3(15) 16_544 . ?
Sb2 Zn4 Sb1 83.0(14) . . ?
Sb2 Zn4 Sb2 60.1(10) . 16_544 ?
Sb2 Zn4 Zn3 142(3) 16_544 25_655 ?
Sb2 Zn4 Zn3 134(3) . 25_655 ?
Zn3 Zn4 Sb1 59(2) . 25_655 ?
Zn3 Zn4 Sb1 94(3) . . ?
Zn3 Zn4 Sb1 158(3) 17_554 . ?
Zn3 Zn4 Sb1 51(2) 25_655 . ?
Zn3 Zn4 Sb1 166(3) . 15_654 ?
Zn3 Zn4 Sb1 66(3) 17_554 15_654 ?
Zn3 Zn4 Sb1 65(3) 17_554 25_655 ?
Zn3 Zn4 Sb2 63(3) 17_554 16_544 ?
Zn3 Zn4 Sb2 57.8(19) . . ?
Zn3 Zn4 Sb2 98(2) . 16_544 ?
Zn3 Zn4 Sb2 115(3) 17_554 . ?
Zn3 Zn4 Zn3 110(4) 17_554 25_655 ?
Zn3 Zn4 Zn3 120(3) . 25_655 ?
Zn3 Zn4 Zn3 105(4) 17_554 . ?
Zn3 Zn4 Zn4 45(3) . 17_554 ?
Zn3 Zn4 Zn4 126(4) 17_554 25_655 ?
Zn3 Zn4 Zn4 66(3) . 25_655 ?
Zn3 Zn4 Zn4 113(4) 17_554 18_654 ?
Zn3 Zn4 Zn4 66(3) 17_554 17_554 ?
Zn3 Zn4 Zn2 55(5) 17_554 14_644 ?
Zn3 Zn4 Zn2 103(4) . 14_644 ?
Zn4 Zn4 Sb1 130(3) 17_554 15_654 ?
Zn4 Zn4 Sb1 61(2) 18_654 . ?
Zn4 Zn4 Sb1 53.6(17) 25_655 . ?
Zn4 Zn4 Sb1 179(4) 18_654 25_655 ?
Zn4 Zn4 Sb1 72(2) 18_654 15_654 ?
Zn4 Zn4 Sb1 136(3) 17_554 . ?
Zn4 Zn4 Sb2 62.5(13) 17_554 . ?
Zn4 Zn4 Sb2 66.1(15) 18_654 16_544 ?
Zn4 Zn4 Sb2 66.8(16) 18_654 . ?
Zn4 Zn4 Sb2 163(3) 25_655 16_544 ?
Zn4 Zn4 Sb2 104(3) 25_655 . ?
Zn4 Zn4 Sb2 62.0(14) 17_554 16_544 ?
Zn4 Zn4 Zn3 122(4) 18_654 . ?
Zn4 Zn4 Zn3 86.5(18) 18_654 25_655 ?
Zn4 Zn4 Zn3 53(3) 25_655 25_655 ?
Zn4 Zn4 Zn3 153.2(19) 17_554 25_655 ?
Zn4 Zn4 Zn4 107(3) 17_554 25_655 ?
Zn4 Zn4 Zn4 119.99(11) 18_654 17_554 ?
Zn4 Zn4 Zn4 115(4) 18_654 25_655 ?
Zn4 Zn4 Zn2 134(4) 18_654 14_644 ?
Zn2 Zn4 Sb1 63(3) 14_644 15_654 ?
Zn2 Zn4 Sb1 112(4) 14_644 . ?
Zn2 Zn4 Sb2 117(4) 14_644 16_544 ?
Zn2 Zn4 Sb2 158(3) 14_644 . ?
Zn2 Zn4 Zn3 64(4) 14_644 25_655 ?
Zn2 Zn4 Zn4 96(4) 14_644 17_554 ?
Zn2 Zn4 Zn4 75(4) 14_644 25_655 ?
Sb1 Zn2 Sb1 125(6) 33_545 2_655 ?
Sb1 Zn2 Sb2 148(6) 33_545 . ?
Sb1 Zn2 Sb2 106(4) 2_655 31_655 ?
Sb1 Zn2 Sb2 98(6) 33_545 31_655 ?
Sb1 Zn2 Zn3 108(7) 33_545 33_545 ?
Sb1 Zn2 Zn3 158(6) 2_655 32 ?
Sb1 Zn2 Zn3 57(3) 2_655 33_545 ?
Sb1 Zn2 Zn3 62(4) 33_545 32 ?
Sb1 Zn2 Zn3 74(5) 33_545 6_765 ?
Sb1 Zn2 Zn4 67(4) 33_545 9_665 ?
Sb1 Zn2 Zn2 59(3) 2_655 6_765 ?
Sb1 Zn2 Zn2 78(8) 33_545 32 ?
Sb1 Zn2 Zn2 90(5) 33_545 6_765 ?
Sb1 Zn2 Zn2 130(10) 33_545 33_545 ?
Sb2 Zn2 Sb1 87(4) . 2_655 ?
Sb2 Zn2 Sb2 69(3) . 31_655 ?
Sb2 Zn2 Zn3 88(4) . 32 ?
Sb2 Zn2 Zn3 87(4) . 33_545 ?
Sb2 Zn2 Zn2 111(9) . 6_765 ?
Zn3 Zn2 Sb1 70(8) . 2_655 ?
Zn3 Zn2 Sb1 63(4) 6_765 2_655 ?
Zn3 Zn2 Sb1 119(10) . 33_545 ?
Zn3 Zn2 Sb2 53(3) 32 31_655 ?
Zn3 Zn2 Sb2 152(8) 6_765 31_655 ?
Zn3 Zn2 Sb2 139(10) . 31_655 ?
Zn3 Zn2 Sb2 70(8) . . ?
Zn3 Zn2 Sb2 52(3) 33_545 31_655 ?
Zn3 Zn2 Sb2 132(8) 6_765 . ?
Zn3 Zn2 Zn3 127(10) . 32 ?
Zn3 Zn2 Zn3 101(6) 32 33_545 ?
Zn3 Zn2 Zn3 123(10) . 33_545 ?
Zn3 Zn2 Zn3 104(6) 6_765 33_545 ?
Zn3 Zn2 Zn3 134(6) 6_765 32 ?
Zn3 Zn2 Zn3 65(8) . 6_765 ?
Zn3 Zn2 Zn4 108(9) . 9_665 ?
Zn3 Zn2 Zn4 48(4) 6_765 9_665 ?
Zn3 Zn2 Zn2 103(10) . 33_545 ?
Zn3 Zn2 Zn2 44(6) . 6_765 ?
Zn3 Zn2 Zn2 104(7) 6_765 33_545 ?
Zn3 Zn2 Zn2 139(7) 6_765 32 ?
Zn3 Zn2 Zn2 106(10) . 32 ?
Zn3 Zn2 Zn2 21(4) 6_765 6_765 ?
Zn4 Zn2 Sb1 60(3) 9_665 2_655 ?
Zn4 Zn2 Sb2 104(6) 9_665 31_655 ?
Zn4 Zn2 Sb2 144(5) 9_665 . ?
Zn4 Zn2 Zn3 63(4) 9_665 33_545 ?
Zn4 Zn2 Zn3 117(7) 9_665 32 ?
Zn4 Zn2 Zn2 67(5) 9_665 6_765 ?
Zn2 Zn2 Sb1 45(5) 33_545 2_655 ?
Zn2 Zn2 Sb1 156(6) 32 2_655 ?
Zn2 Zn2 Sb2 61(5) 32 31_655 ?
Zn2 Zn2 Sb2 70(4) 32 . ?
Zn2 Zn2 Sb2 164(3) 6_765 31_655 ?
Zn2 Zn2 Sb2 70(4) 33_545 . ?
Zn2 Zn2 Sb2 61(5) 33_545 31_655 ?
Zn2 Zn2 Zn3 113(7) 33_545 32 ?
Zn2 Zn2 Zn3 22(6) 33_545 33_545 ?
Zn2 Zn2 Zn3 113(7) 32 33_545 ?
Zn2 Zn2 Zn3 23(5) 32 32 ?
Zn2 Zn2 Zn3 112(4) 6_765 33_545 ?
Zn2 Zn2 Zn3 142(3) 6_765 32 ?
Zn2 Zn2 Zn4 139(10) 32 9_665 ?
Zn2 Zn2 Zn4 75(7) 33_545 9_665 ?
Zn2 Zn2 Zn2 104(5) 33_545 6_765 ?
Zn2 Zn2 Zn2 117(5) 33_545 32 ?
Zn2 Zn2 Zn2 135(9) 32 6_765 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn3 Zn2 Sb1 2(21) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 122(13) 25_655 . . 2_655 ?
Sb1 Zn3 Zn2 Sb1 -120(9) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Sb1 120(9) 33_545 . . 2_655 ?
Sb1 Zn3 Zn2 Sb2 91(13) 2_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -144(13) 25_655 . . . ?
Sb1 Zn3 Zn2 Sb2 -146(8) 25_655 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -148(21) 33_545 . . 31_655 ?
Sb1 Zn3 Zn2 Sb2 -146(9) 33_545 . . . ?
Sb1 Zn3 Zn2 Sb2 94(2) 2_655 . . . ?
Sb1 Zn3 Zn2 Zn3 54(13) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 144(9) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn3 142(16) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn3 -73(18) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 22(8) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn3 165(9) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn3 52(8) 33_545 . . 6_765 ?
Sb1 Zn3 Zn2 Zn3 -75(11) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn3 -68.1(18) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn4 -48(6) 2_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 73(9) 33_545 . . 9_665 ?
Sb1 Zn3 Zn2 Zn4 75(15) 25_655 . . 9_665 ?
Sb1 Zn3 Zn2 Zn2 57(10) 25_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 151(13) 33_545 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 155(5) 2_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 -66(8) 2_655 . . 6_765 ?
Sb1 Zn3 Zn2 Zn2 -83(12) 25_655 . . 32 ?
Sb1 Zn3 Zn2 Zn2 -85(12) 33_545 . . 32 ?
Sb1 Zn3 Zn2 Zn2 153(9) 25_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 31(5) 2_655 . . 33_545 ?
Sb1 Zn3 Zn2 Zn2 55(16) 33_545 . . 6_765 ?
Sb2 Zn3 Zn2 Sb1 146(9) . . . 33_545 ?
Sb2 Zn3 Zn2 Sb1 -94(2) . . . 2_655 ?
Sb2 Zn3 Zn2 Sb2 -3(13) . . . 31_655 ?
Sb2 Zn3 Zn2 Zn3 71(9) . . . 32 ?
Sb2 Zn3 Zn2 Zn3 -72(8) . . . 33_545 ?
Sb2 Zn3 Zn2 Zn3 -162.0(17) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn4 -141(6) . . . 9_665 ?
Sb2 Zn3 Zn2 Zn2 -160(9) . . . 6_765 ?
Sb2 Zn3 Zn2 Zn2 61(5) . . . 32 ?
Sb2 Zn3 Zn2 Zn2 -63(5) . . . 33_545 ?
Zn3 Zn3 Zn2 Sb1 -52(8) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Sb1 68.1(18) 6_765 . . 2_655 ?
Zn3 Zn3 Zn2 Sb2 162.0(17) 6_765 . . . ?
Zn3 Zn3 Zn2 Sb2 159(14) 6_765 . . 31_655 ?
Zn3 Zn3 Zn2 Zn3 -127(10) 6_765 . . 32 ?
Zn3 Zn3 Zn2 Zn3 90(8) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn4 21(5) 6_765 . . 9_665 ?
Zn3 Zn3 Zn2 Zn2 2(9) 6_765 . . 6_765 ?
Zn3 Zn3 Zn2 Zn2 99(6) 6_765 . . 33_545 ?
Zn3 Zn3 Zn2 Zn2 -137(6) 6_765 . . 32 ?
Zn4 Zn3 Zn2 Sb1 89(11) . . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 -42(16) 17_554 . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 -162(10) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 40(9) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Sb1 160(3) 25_655 . . 2_655 ?
Zn4 Zn3 Zn2 Sb1 -150(8) . . . 2_655 ?
Zn4 Zn3 Zn2 Sb2 52(15) 17_554 . . . ?
Zn4 Zn3 Zn2 Sb2 -59(18) . . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 50(26) 17_554 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -106(3) 25_655 . . . ?
Zn4 Zn3 Zn2 Sb2 -108(13) 25_655 . . 31_655 ?
Zn4 Zn3 Zn2 Sb2 -57(7) . . . . ?
Zn4 Zn3 Zn2 Zn3 -110(16) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 14(15) . . . 32 ?
Zn4 Zn3 Zn2 Zn3 -19(23) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn3 92.3(19) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 141(6) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn3 -177(8) 25_655 . . 33_545 ?
Zn4 Zn3 Zn2 Zn3 -128(7) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn3 123(13) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn3 -35(9) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn4 -89(17) 17_554 . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 162(4) . . . 9_665 ?
Zn4 Zn3 Zn2 Zn4 113(6) 25_655 . . 9_665 ?
Zn4 Zn3 Zn2 Zn2 144(15) . . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -107(21) 17_554 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 -120(9) . . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -11(20) 17_554 . . 33_545 ?
Zn4 Zn3 Zn2 Zn2 -45(5) 25_655 . . 32 ?
Zn4 Zn3 Zn2 Zn2 113(17) 17_554 . . 32 ?
Zn4 Zn3 Zn2 Zn2 95(9) 25_655 . . 6_765 ?
Zn4 Zn3 Zn2 Zn2 5(11) . . . 32 ?
Zn4 Zn3 Zn2 Zn2 -169(5) 25_655 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -55(16) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -151(13) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -31(5) 33_545 . . 2_655 ?
Zn2 Zn3 Zn2 Sb1 66(8) 6_765 . . 2_655 ?
Zn2 Zn3 Zn2 Sb1 85(12) 32 . . 33_545 ?
Zn2 Zn3 Zn2 Sb1 -155(5) 32 . . 2_655 ?
Zn2 Zn3 Zn2 Sb2 60(9) 33_545 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 63(5) 33_545 . . . ?
Zn2 Zn3 Zn2 Sb2 157(6) 6_765 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 -61(5) 32 . . . ?
Zn2 Zn3 Zn2 Sb2 -64(10) 32 . . 31_655 ?
Zn2 Zn3 Zn2 Sb2 160(9) 6_765 . . . ?
Zn2 Zn3 Zn2 Zn3 9(7) 32 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -2(9) 6_765 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 134(11) 33_545 . . 32 ?
Zn2 Zn3 Zn2 Zn3 -9(6) 33_545 . . 33_545 ?
Zn2 Zn3 Zn2 Zn3 137(6) 32 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 88(12) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn3 -99(6) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn3 -133(10) 32 . . 33_545 ?
Zn2 Zn3 Zn2 Zn3 -130(9) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn4 157(10) 32 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 18(14) 6_765 . . 9_665 ?
Zn2 Zn3 Zn2 Zn4 -78(9) 33_545 . . 9_665 ?
Zn2 Zn3 Zn2 Zn2 97(6) 6_765 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 -124(5) 32 . . 33_545 ?
Zn2 Zn3 Zn2 Zn2 139(5) 32 . . 6_765 ?
Zn2 Zn3 Zn2 Zn2 -97(6) 33_545 . . 6_765 ?
Zn2 Zn3 Zn2 Zn2 -139(5) 6_765 . . 32 ?
Zn2 Zn3 Zn2 Zn2 124(5) 33_545 . . 32 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P0
_database_code_depnum_ccdc_archive 'CCDC 1486290'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.44'
_chemical_formula_sum            'Sb30 Zn38.38'
_chemical_formula_weight         6161.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   12.2036(18)
_cell_length_b                   12.2036(18)
_cell_length_c                   12.380(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1596.8(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    678
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       101.325
_cell_measurement_theta_max      20.895
_cell_measurement_theta_min      4.566
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.954
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1859 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.7589.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.407
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2681
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2644
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.337
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                342
_reflns_number_total             413
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         413
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+45.5411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn4) = Uiso(Zn3) = Uiso(Zn2)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64426(7) 0.0000 0.2500 0.0167(3) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19693(8) 0.0164(3) Uani 1 3 d S T P . .
Zn1 Zn 0.83128(12) 0.25413(12) 0.23653(11) 0.0277(5) Uani 0.925(5) 1 d . . . A
1
Zn2 Zn 0.775(4) 0.238(4) 0.315(3) 0.066(7) Uiso 0.047(4) 1 d . . . A 2
Zn3 Zn 0.913(3) 0.407(3) 0.234(3) 0.066(7) Uiso 0.051(4) 1 d . . . A 2
Zn4 Zn 0.782(4) 0.212(4) 0.091(4) 0.066(7) Uiso 0.044(3) 1 d . . . A 2


_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 Zn1 2.7211(14) 29_445 ?
Sb1 Zn1 2.7210(14) 32 ?
Sb1 Zn2 2.51(4) 32 ?
Sb1 Zn2 2.51(4) 29_445 ?
Sb1 Zn2 2.64(4) . ?
Sb1 Zn2 2.64(4) 4 ?
Sb1 Zn3 2.54(4) 6_545 ?
Sb1 Zn3 2.70(4) 34_645 ?
Sb1 Zn3 2.70(4) 25_655 ?
Sb1 Zn3 2.54(4) 3_665 ?
Sb1 Zn4 2.54(4) 34_645 ?
Sb1 Zn4 2.54(4) 25_655 ?
Sb2 Sb2 2.813(2) 16_554 ?
Sb2 Zn1 2.6744(13) 2_655 ?
Sb2 Zn1 2.6744(13) . ?
Sb2 Zn1 2.6744(13) 3_665 ?
Sb2 Zn2 2.60(4) 3_665 ?
Sb2 Zn2 2.60(4) . ?
Sb2 Zn2 2.60(4) 2_655 ?
Sb2 Zn3 2.71(4) 2_655 ?
Sb2 Zn3 2.71(4) . ?
Sb2 Zn3 2.71(4) 3_665 ?
Sb2 Zn4 2.82(4) 2_655 ?
Sb2 Zn4 2.82(4) . ?
Zn1 Sb1 2.7780(15) 25_655 ?
Zn1 Sb1 2.7211(14) 33_545 ?
Zn1 Zn1 2.767(3) 25_655 ?
Zn2 Sb1 2.51(4) 33_545 ?
Zn2 Sb2 2.89(4) 31_655 ?
Zn2 Zn2 2.21(4) 33_545 ?
Zn2 Zn2 2.21(4) 32 ?
Zn2 Zn3 2.61(5) 34_645 ?
Zn2 Zn3 3.13(6) 3_665 ?
Zn2 Zn3 2.15(6) . ?
Zn2 Zn3 1.67(6) 32 ?
Zn2 Zn4 2.55(6) 25_655 ?
Zn2 Zn4 2.80(6) . ?
Zn3 Sb1 2.70(4) 25_655 ?
Zn3 Sb1 2.54(4) 2_655 ?
Zn3 Sb1 2.83(4) 33_545 ?
Zn3 Zn2 2.61(5) 28_655 ?
Zn3 Zn2 3.13(6) 2_655 ?
Zn3 Zn2 1.67(6) 33_545 ?
Zn3 Zn3 1.88(7) 5_765 ?
Zn3 Zn4 2.06(6) 16_554 ?
Zn3 Zn4 2.75(6) . ?
Zn3 Zn4 3.11(6) 9_665 ?
Zn4 Sb1 2.95(4) 15_654 ?
Zn4 Sb1 2.54(4) 25_655 ?
Zn4 Sb2 2.91(4) 16_554 ?
Zn4 Zn2 2.55(6) 25_655 ?
Zn4 Zn3 2.06(6) 16_554 ?
Zn4 Zn4 2.79(8) 25_655 ?
Zn4 Zn4 2.56(9) 16_554 ?
Zn4 Zn4 2.44(9) 17_654 ?

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
Zn1 Sb1 Zn1 125.81(6) 32 29_445 ?
Zn2 Sb1 Zn2 135.0(9) 32 4 ?
Zn2 Sb1 Zn2 95.7(19) 32 29_445 ?
Zn2 Sb1 Zn2 50.7(14) 29_445 4 ?
Zn2 Sb1 Zn2 173.7(18) . 4 ?
Zn2 Sb1 Zn2 50.7(14) 32 . ?
Zn2 Sb1 Zn2 135.0(9) 29_445 . ?
Zn2 Sb1 Zn3 62.3(12) 32 6_545 ?
Zn2 Sb1 Zn3 86.5(12) 32 34_645 ?
Zn2 Sb1 Zn3 116.7(12) . 25_655 ?
Zn2 Sb1 Zn3 38.5(13) 29_445 6_545 ?
Zn2 Sb1 Zn3 58.6(11) . 34_645 ?
Zn2 Sb1 Zn3 116.7(12) 4 34_645 ?
Zn2 Sb1 Zn3 58.6(11) 4 25_655 ?
Zn2 Sb1 Zn3 38.5(13) 32 3_665 ?
Zn2 Sb1 Zn3 161.7(12) 29_445 34_645 ?
Zn2 Sb1 Zn3 62.3(12) 29_445 3_665 ?
Zn2 Sb1 Zn3 86.5(12) 29_445 25_655 ?
Zn2 Sb1 Zn3 161.7(12) 32 25_655 ?
Zn2 Sb1 Zn4 108.9(13) 32 25_655 ?
Zn2 Sb1 Zn4 108.9(13) 29_445 34_645 ?
Zn2 Sb1 Zn4 146.7(14) 29_445 25_655 ?
Zn2 Sb1 Zn4 146.7(14) 32 34_645 ?
Zn3 Sb1 Zn2 111.9(13) 3_665 4 ?
Zn3 Sb1 Zn2 74.3(12) 6_545 4 ?
Zn3 Sb1 Zn2 111.9(13) 6_545 . ?
Zn3 Sb1 Zn2 74.3(12) 3_665 . ?
Zn3 Sb1 Zn3 43.4(17) 6_545 3_665 ?
Zn3 Sb1 Zn3 124.2(11) 3_665 34_645 ?
Zn3 Sb1 Zn3 131.8(6) 6_545 34_645 ?
Zn3 Sb1 Zn3 124.2(11) 6_545 25_655 ?
Zn3 Sb1 Zn3 131.8(6) 3_665 25_655 ?
Zn3 Sb1 Zn3 97.2(16) 25_655 34_645 ?
Zn3 Sb1 Zn4 128.1(13) 3_665 25_655 ?
Zn3 Sb1 Zn4 170.8(12) 6_545 25_655 ?
Zn3 Sb1 Zn4 128.1(13) 6_545 34_645 ?
Zn3 Sb1 Zn4 170.8(12) 3_665 34_645 ?
Zn4 Sb1 Zn2 114.8(13) 25_655 4 ?
Zn4 Sb1 Zn2 59.0(13) 25_655 . ?
Zn4 Sb1 Zn2 114.8(13) 34_645 . ?
Zn4 Sb1 Zn2 59.0(13) 34_645 4 ?
Zn4 Sb1 Zn3 63.2(12) 34_645 34_645 ?
Zn4 Sb1 Zn3 46.2(13) 34_645 25_655 ?
Zn4 Sb1 Zn3 46.2(13) 25_655 34_645 ?
Zn4 Sb1 Zn3 63.2(12) 25_655 25_655 ?
Zn4 Sb1 Zn4 60.5(18) 25_655 34_645 ?
Sb2 Sb2 Zn4 62.2(9) 16_554 2_655 ?
Sb2 Sb2 Zn4 62.2(9) 16_554 . ?
Zn1 Sb2 Sb2 100.57(4) 3_665 16_554 ?
Zn1 Sb2 Sb2 100.57(4) 2_655 16_554 ?
Zn1 Sb2 Sb2 100.57(4) . 16_554 ?
Zn1 Sb2 Zn1 116.72(2) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.72(2) . 3_665 ?
Zn1 Sb2 Zn1 116.72(2) . 2_655 ?
Zn2 Sb2 Sb2 124.1(9) . 16_554 ?
Zn2 Sb2 Sb2 124.1(9) 3_665 16_554 ?
Zn2 Sb2 Sb2 124.1(9) 2_655 16_554 ?
Zn2 Sb2 Zn2 91.7(13) 3_665 2_655 ?
Zn2 Sb2 Zn2 91.7(13) . 2_655 ?
Zn2 Sb2 Zn2 91.7(13) . 3_665 ?
Zn2 Sb2 Zn3 47.7(12) 2_655 2_655 ?
Zn2 Sb2 Zn3 47.7(12) . . ?
Zn2 Sb2 Zn3 133.8(12) 3_665 . ?
Zn2 Sb2 Zn3 72.1(12) 2_655 . ?
Zn2 Sb2 Zn3 72.1(12) 3_665 2_655 ?
Zn2 Sb2 Zn3 72.1(12) . 3_665 ?
Zn2 Sb2 Zn3 133.8(12) . 2_655 ?
Zn2 Sb2 Zn3 47.7(12) 3_665 3_665 ?
Zn2 Sb2 Zn3 133.8(12) 2_655 3_665 ?
Zn2 Sb2 Zn4 61.9(13) . . ?
Zn2 Sb2 Zn4 126.6(13) . 2_655 ?
Zn2 Sb2 Zn4 61.9(13) 2_655 2_655 ?
Zn2 Sb2 Zn4 126.6(13) 3_665 . ?
Zn2 Sb2 Zn4 131.2(13) 2_655 . ?
Zn2 Sb2 Zn4 131.2(13) 3_665 2_655 ?
Zn3 Sb2 Sb2 99.9(8) 3_665 16_554 ?
Zn3 Sb2 Sb2 99.9(8) 2_655 16_554 ?
Zn3 Sb2 Sb2 99.9(8) . 16_554 ?
Zn3 Sb2 Zn3 117.1(5) . 3_665 ?
Zn3 Sb2 Zn3 117.1(5) . 2_655 ?
Zn3 Sb2 Zn3 117.1(5) 3_665 2_655 ?
Zn3 Sb2 Zn4 158.7(12) 2_655 . ?
Zn3 Sb2 Zn4 59.6(12) . . ?
Zn3 Sb2 Zn4 59.6(12) 2_655 2_655 ?
Zn3 Sb2 Zn4 79.2(12) . 2_655 ?
Zn3 Sb2 Zn4 158.7(12) 3_665 2_655 ?
Zn3 Sb2 Zn4 79.2(12) 3_665 . ?
Zn4 Sb2 Zn4 100.0(11) . 2_655 ?
Sb1 Zn1 Sb1 98.11(4) 33_545 25_655 ?
Sb1 Zn1 Sb1 107.59(5) 33_545 . ?
Sb1 Zn1 Sb1 120.38(5) 25_655 . ?
Sb1 Zn1 Zn1 116.50(7) 33_545 25_655 ?
Sb2 Zn1 Sb1 125.03(5) . 33_545 ?
Sb2 Zn1 Sb1 93.89(4) . . ?
Sb2 Zn1 Sb1 113.63(5) . 25_655 ?
Sb2 Zn1 Zn1 118.08(7) . 25_655 ?
Zn1 Zn1 Sb1 60.00(5) 25_655 . ?
Zn1 Zn1 Sb1 60.38(5) 25_655 25_655 ?
Sb1 Zn2 Sb1 119.4(15) 33_545 . ?
Sb1 Zn2 Sb2 119.9(15) . 31_655 ?
Sb1 Zn2 Sb2 138.8(17) 33_545 . ?
Sb1 Zn2 Sb2 95.2(13) 33_545 31_655 ?
Sb1 Zn2 Zn3 59.4(12) 33_545 34_645 ?
Sb1 Zn2 Zn3 164.3(18) 33_545 3_665 ?
Sb1 Zn2 Zn3 51.4(10) . 3_665 ?
Sb1 Zn2 Zn4 117.3(18) 33_545 . ?
Sb1 Zn2 Zn4 71.1(14) 33_545 25_655 ?
Sb1 Zn2 Zn4 67.2(13) . . ?
Sb2 Zn2 Sb1 99.2(13) . . ?
Sb2 Zn2 Sb2 75.7(10) . 31_655 ?
Sb2 Zn2 Zn3 55.5(10) . 3_665 ?
Sb2 Zn2 Zn3 161.1(19) . 34_645 ?
Sb2 Zn2 Zn3 82.0(12) 31_655 3_665 ?
Sb2 Zn2 Zn4 62.9(12) . . ?
Zn2 Zn2 Sb1 136(3) 32 33_545 ?
Zn2 Zn2 Sb1 61.6(17) 32 . ?
Zn2 Zn2 Sb1 172(2) 33_545 . ?
Zn2 Zn2 Sb1 67.7(19) 33_545 33_545 ?
Zn2 Zn2 Sb2 59.7(13) 33_545 31_655 ?
Zn2 Zn2 Sb2 73.3(11) 33_545 . ?
Zn2 Zn2 Sb2 59.7(13) 32 31_655 ?
Zn2 Zn2 Sb2 73.3(11) 32 . ?
Zn2 Zn2 Zn2 115.8(15) 33_545 32 ?
Zn2 Zn2 Zn3 95(2) 32 34_645 ?
Zn2 Zn2 Zn3 122.4(12) 33_545 3_665 ?
Zn2 Zn2 Zn3 30.6(16) 32 3_665 ?
Zn2 Zn2 Zn3 126(3) 33_545 34_645 ?
Zn2 Zn2 Zn4 125(2) 33_545 25_655 ?
Zn2 Zn2 Zn4 108(3) 33_545 . ?
Zn2 Zn2 Zn4 119(2) 32 25_655 ?
Zn2 Zn2 Zn4 103(2) 32 . ?
Zn3 Zn2 Sb1 74.4(16) . 33_545 ?
Zn3 Zn2 Sb1 132(2) . . ?
Zn3 Zn2 Sb1 79(2) 32 . ?
Zn3 Zn2 Sb1 71.7(18) 32 33_545 ?
Zn3 Zn2 Sb1 61.9(12) 34_645 . ?
Zn3 Zn2 Sb2 67.0(19) 32 31_655 ?
Zn3 Zn2 Sb2 112.0(17) 34_645 31_655 ?
Zn3 Zn2 Sb2 134(3) 32 . ?
Zn3 Zn2 Sb2 68.8(15) . . ?
Zn3 Zn2 Sb2 102.3(18) . 31_655 ?
Zn3 Zn2 Zn2 141(2) . 32 ?
Zn3 Zn2 Zn2 44.9(18) . 33_545 ?
Zn3 Zn2 Zn2 107(3) 32 33_545 ?
Zn3 Zn2 Zn2 66(3) 32 32 ?
Zn3 Zn2 Zn3 93(2) 32 3_665 ?
Zn3 Zn2 Zn3 107.3(16) 34_645 3_665 ?
Zn3 Zn2 Zn3 121(2) . 3_665 ?
Zn3 Zn2 Zn3 123.5(18) . 34_645 ?
Zn3 Zn2 Zn3 46(2) 32 34_645 ?
Zn3 Zn2 Zn3 143(3) 32 . ?
Zn3 Zn2 Zn4 145(3) 32 . ?
Zn3 Zn2 Zn4 90(2) . 25_655 ?
Zn3 Zn2 Zn4 106.8(18) 34_645 . ?
Zn3 Zn2 Zn4 66.1(18) . . ?
Zn3 Zn2 Zn4 93(2) 32 25_655 ?
Zn4 Zn2 Sb1 58.6(13) 25_655 . ?
Zn4 Zn2 Sb2 125.4(19) 25_655 . ?
Zn4 Zn2 Sb2 159(2) 25_655 31_655 ?
Zn4 Zn2 Sb2 138.5(17) . 31_655 ?
Zn4 Zn2 Zn3 72.9(15) . 3_665 ?
Zn4 Zn2 Zn3 47.1(15) 25_655 34_645 ?
Zn4 Zn2 Zn3 106.7(18) 25_655 3_665 ?
Zn4 Zn2 Zn4 62.5(18) 25_655 . ?
Sb1 Zn3 Sb1 115.9(14) 2_655 25_655 ?
Sb1 Zn3 Sb1 111.6(13) 2_655 33_545 ?
Sb1 Zn3 Sb1 97.2(12) 25_655 33_545 ?
Sb1 Zn3 Sb2 98.9(13) 2_655 . ?
Sb1 Zn3 Sb2 114.9(13) 25_655 . ?
Sb1 Zn3 Zn2 58.3(12) 2_655 28_655 ?
Sb1 Zn3 Zn2 108.3(15) 33_545 2_655 ?
Sb1 Zn3 Zn2 54.3(10) 2_655 2_655 ?
Sb1 Zn3 Zn2 154.5(17) 25_655 2_655 ?
Sb1 Zn3 Zn4 50.3(10) 33_545 9_665 ?
Sb1 Zn3 Zn4 139.8(18) 2_655 . ?
Sb1 Zn3 Zn4 111.9(14) 25_655 9_665 ?
Sb1 Zn3 Zn4 61.8(11) 2_655 9_665 ?
Sb1 Zn3 Zn4 55.5(11) 25_655 . ?
Sb2 Zn3 Sb1 119.4(13) . 33_545 ?
Sb2 Zn3 Zn2 52.4(10) . 2_655 ?
Sb2 Zn3 Zn4 133.2(16) . 9_665 ?
Sb2 Zn3 Zn4 62.2(12) . . ?
Zn2 Zn3 Sb1 106.1(18) . 25_655 ?
Zn2 Zn3 Sb1 69.8(19) 33_545 2_655 ?
Zn2 Zn3 Sb1 163(3) 33_545 25_655 ?
Zn2 Zn3 Sb1 59.5(12) 28_655 25_655 ?
Zn2 Zn3 Sb1 138(2) . 2_655 ?
Zn2 Zn3 Sb1 66.0(18) 33_545 33_545 ?
Zn2 Zn3 Sb1 105.0(16) 28_655 33_545 ?
Zn2 Zn3 Sb1 58.6(14) . 33_545 ?
Zn2 Zn3 Sb2 79(2) 33_545 . ?
Zn2 Zn3 Sb2 63.5(14) . . ?
Zn2 Zn3 Sb2 135.5(18) 28_655 . ?
Zn2 Zn3 Zn2 158(2) . 28_655 ?
Zn2 Zn3 Zn2 42(2) 33_545 2_655 ?
Zn2 Zn3 Zn2 88(2) . 2_655 ?
Zn2 Zn3 Zn2 119(3) 33_545 28_655 ?
Zn2 Zn3 Zn2 111.6(16) 28_655 2_655 ?
Zn2 Zn3 Zn2 69(2) 33_545 . ?
Zn2 Zn3 Zn3 95(3) 33_545 5_765 ?
Zn2 Zn3 Zn4 134(3) 33_545 16_554 ?
Zn2 Zn3 Zn4 108.9(19) 28_655 . ?
Zn2 Zn3 Zn4 68.3(17) . . ?
Zn2 Zn3 Zn4 132(3) 33_545 . ?
Zn2 Zn3 Zn4 101(2) . 9_665 ?
Zn2 Zn3 Zn4 73.1(14) 28_655 9_665 ?
Zn2 Zn3 Zn4 55.0(19) 33_545 9_665 ?
Zn3 Zn3 Sb1 73.9(18) 5_765 25_655 ?
Zn3 Zn3 Sb1 68.3(9) 5_765 2_655 ?
Zn3 Zn3 Sb1 66.5(18) 5_765 33_545 ?
Zn3 Zn3 Sb2 167.1(9) 5_765 . ?
Zn3 Zn3 Zn2 125(3) 5_765 . ?
Zn3 Zn3 Zn2 39.4(19) 5_765 28_655 ?
Zn3 Zn3 Zn2 115.6(16) 5_765 2_655 ?
Zn3 Zn3 Zn4 104(3) 5_765 16_554 ?
Zn3 Zn3 Zn4 129(2) 5_765 . ?
Zn3 Zn3 Zn4 40(2) 5_765 9_665 ?
Zn4 Zn3 Sb1 62.8(15) 16_554 25_655 ?
Zn4 Zn3 Sb1 108.5(15) . 33_545 ?
Zn4 Zn3 Sb1 160(2) 16_554 33_545 ?
Zn4 Zn3 Sb1 78.8(17) 16_554 2_655 ?
Zn4 Zn3 Sb2 73.7(16) 16_554 . ?
Zn4 Zn3 Zn2 125(2) 16_554 . ?
Zn4 Zn3 Zn2 85.2(14) 9_665 2_655 ?
Zn4 Zn3 Zn2 114.1(17) . 2_655 ?
Zn4 Zn3 Zn2 65.0(19) 16_554 28_655 ?
Zn4 Zn3 Zn2 91.7(19) 16_554 2_655 ?
Zn4 Zn3 Zn4 156.7(18) . 9_665 ?
Zn4 Zn3 Zn4 62(2) 16_554 . ?
Zn4 Zn3 Zn4 133(2) 16_554 9_665 ?
Sb1 Zn4 Sb1 120.5(15) 25_655 . ?
Sb1 Zn4 Sb1 88.4(12) 15_654 . ?
Sb1 Zn4 Sb1 108.0(14) 25_655 15_654 ?
Sb1 Zn4 Sb2 116.5(16) 25_655 . ?
Sb1 Zn4 Sb2 113.4(15) 25_655 16_554 ?
Sb1 Zn4 Zn2 62.4(13) 25_655 25_655 ?
Sb1 Zn4 Zn2 93.5(16) 25_655 . ?
Sb1 Zn4 Zn3 61.2(12) 25_655 . ?
Sb1 Zn4 Zn4 59.7(9) 25_655 16_554 ?
Sb1 Zn4 Zn4 68.7(16) 25_655 25_655 ?
Sb2 Zn4 Sb1 131.0(15) . 15_654 ?
Sb2 Zn4 Sb1 124.7(14) 16_554 . ?
Sb2 Zn4 Sb1 86.0(12) 16_554 15_654 ?
Sb2 Zn4 Sb1 86.3(11) . . ?
Sb2 Zn4 Sb2 58.7(8) . 16_554 ?
Zn2 Zn4 Sb1 53.9(12) . . ?
Zn2 Zn4 Sb1 88.4(15) 25_655 . ?
Zn2 Zn4 Sb1 53.7(12) 25_655 15_654 ?
Zn2 Zn4 Sb1 142.3(19) . 15_654 ?
Zn2 Zn4 Sb2 113.9(15) . 16_554 ?
Zn2 Zn4 Sb2 128.6(19) 25_655 16_554 ?
Zn2 Zn4 Sb2 173(2) 25_655 . ?
Zn2 Zn4 Sb2 55.2(11) . . ?
Zn2 Zn4 Zn2 117.5(18) 25_655 . ?
Zn2 Zn4 Zn3 118(2) 25_655 . ?
Zn2 Zn4 Zn4 117.2(17) 25_655 16_554 ?
Zn2 Zn4 Zn4 63.0(17) 25_655 25_655 ?
Zn3 Zn4 Sb1 98.8(15) . . ?
Zn3 Zn4 Sb1 57.8(14) 16_554 15_654 ?
Zn3 Zn4 Sb1 169.1(18) . 15_654 ?
Zn3 Zn4 Sb1 71.0(16) 16_554 25_655 ?
Zn3 Zn4 Sb1 146(2) 16_554 . ?
Zn3 Zn4 Sb2 58.2(11) . . ?
Zn3 Zn4 Sb2 63.4(15) 16_554 16_554 ?
Zn3 Zn4 Sb2 96.5(14) . 16_554 ?
Zn3 Zn4 Sb2 119(2) 16_554 . ?
Zn3 Zn4 Zn2 68.0(18) 16_554 25_655 ?
Zn3 Zn4 Zn2 159(2) 16_554 . ?
Zn3 Zn4 Zn2 45.6(13) . . ?
Zn3 Zn4 Zn3 114(2) 16_554 . ?
Zn3 Zn4 Zn4 103(3) 16_554 17_654 ?
Zn3 Zn4 Zn4 127(3) 16_554 25_655 ?
Zn3 Zn4 Zn4 74(2) . 25_655 ?
Zn3 Zn4 Zn4 72(2) 16_554 16_554 ?
Zn4 Zn4 Sb1 174(3) 17_654 25_655 ?
Zn4 Zn4 Sb1 142(3) 16_554 . ?
Zn4 Zn4 Sb1 64.3(15) 17_654 . ?
Zn4 Zn4 Sb1 67.2(15) 17_654 15_654 ?
Zn4 Zn4 Sb1 51.8(14) 25_655 . ?
Zn4 Zn4 Sb1 129(3) 16_554 15_654 ?
Zn4 Zn4 Sb1 105(2) 25_655 15_654 ?
Zn4 Zn4 Sb2 66.7(13) 17_654 . ?
Zn4 Zn4 Sb2 168(2) 25_655 16_554 ?
Zn4 Zn4 Sb2 61.7(12) 16_554 16_554 ?
Zn4 Zn4 Sb2 62.9(12) 17_654 16_554 ?
Zn4 Zn4 Sb2 65.3(12) 16_554 . ?
Zn4 Zn4 Sb2 110(2) 25_655 . ?
Zn4 Zn4 Zn2 54.5(17) 25_655 . ?
Zn4 Zn4 Zn2 89(2) 16_554 . ?
Zn4 Zn4 Zn2 115.3(17) 17_654 25_655 ?
Zn4 Zn4 Zn2 93(2) 17_654 . ?
Zn4 Zn4 Zn3 45.5(16) 16_554 . ?
Zn4 Zn4 Zn3 123(2) 17_654 . ?
Zn4 Zn4 Zn4 113(3) 16_554 25_655 ?
Zn4 Zn4 Zn4 116(3) 17_654 25_655 ?
Zn4 Zn4 Zn4 119.5(5) 17_654 16_554 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P1
_database_code_depnum_ccdc_archive 'CCDC 1486291'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.43'
_chemical_formula_sum            'Sb30 Zn38.43'
_chemical_formula_weight         6164.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   12.2236(16)
_cell_length_b                   12.2236(16)
_cell_length_c                   12.4338(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1608.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    838
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       70000(10000)
_cell_measurement_theta_max      17.96
_cell_measurement_theta_min      3.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.859
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.1982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1846 before and 0.0971 after correction.
The Ratio of minimum to maximum transmission is 0.2663.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2222
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2395
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        16.274
_diffrn_reflns_theta_max         16.274
_diffrn_reflns_theta_min         2.630
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                150
_reflns_number_total             189
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.526
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         189
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn4) = Uiso(Zn3) = Uiso(Zn2) = Uiso(Zn1)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6446(2) 0.0000 0.2500 0.0182(13) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1969(2) 0.0179(14) Uani 1 3 d S T P . .
Zn1 Zn 0.8311(3) 0.2538(3) 0.2365(3) 0.0293(17) Uiso 0.917(10) 1 d . . . A 1
Zn2 Zn 0.780(6) 0.231(6) 0.302(4) 0.0293(17) Uiso 0.053(7) 1 d . . . A 2
Zn3 Zn 0.893(7) 0.383(7) 0.244(5) 0.0293(17) Uiso 0.044(6) 1 d . . . A 2
Zn4 Zn 0.767(5) 0.194(6) 0.079(4) 0.0293(17) Uiso 0.052(5) 1 d . . . A 2


_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 Zn1 2.733(3) 29_445 ?
Sb1 Zn1 2.733(3) 32 ?
Sb1 Zn2 2.54(6) 32 ?
Sb1 Zn2 2.54(6) 4 ?
Sb1 Zn2 2.54(6) 29_445 ?
Sb1 Zn2 2.54(6) . ?
Sb1 Zn3 2.72(6) 32 ?
Sb1 Zn3 2.72(6) 29_445 ?
Sb1 Zn4 2.70(6) 34_645 ?
Sb1 Zn4 2.70(6) 25_655 ?
Sb1 Zn4 2.73(6) 17_654 ?
Sb1 Zn4 2.73(6) 8_545 ?
Sb2 Sb2 2.824(5) 16_554 ?
Sb2 Zn1 2.680(3) . ?
Sb2 Zn1 2.680(3) 3_665 ?
Sb2 Zn1 2.680(3) 2_655 ?
Sb2 Zn2 2.64(5) . ?
Sb2 Zn2 2.64(5) 2_655 ?
Sb2 Zn2 2.64(5) 3_665 ?
Sb2 Zn3 2.58(7) 3_665 ?
Sb2 Zn3 2.58(7) 2_655 ?
Sb2 Zn3 2.58(7) . ?
Sb2 Zn4 2.89(6) 17_654 ?
Sb2 Zn4 2.89(6) 16_554 ?
Zn1 Sb1 2.733(3) 33_545 ?
Zn1 Sb1 2.785(4) 25_655 ?
Zn1 Zn1 2.770(7) 25_655 ?
Zn2 Sb1 2.54(6) 33_545 ?
Zn2 Sb2 3.10(6) 31_655 ?
Zn2 Zn2 2.42(6) 32 ?
Zn2 Zn2 2.42(6) 33_545 ?
Zn2 Zn3 2.85(8) 34_645 ?
Zn2 Zn3 1.73(8) 32 ?
Zn2 Zn3 1.83(9) . ?
Zn2 Zn4 2.32(8) 25_655 ?
Zn2 Zn4 2.80(8) . ?
Zn3 Sb1 2.78(7) 2_655 ?
Zn3 Sb1 2.79(7) 25_655 ?
Zn3 Sb1 2.72(6) 33_545 ?
Zn3 Zn2 1.73(8) 33_545 ?
Zn3 Zn2 2.85(8) 28_655 ?
Zn3 Zn3 2.27(15) 5_765 ?
Zn3 Zn4 3.03(10) 25_655 ?
Zn3 Zn4 2.19(8) 16_554 ?
Zn3 Zn4 2.88(9) . ?
Zn3 Zn4 3.15(9) 9_665 ?
Zn4 Sb1 2.73(6) 15_654 ?
Zn4 Sb1 2.70(6) 25_655 ?
Zn4 Sb2 2.89(6) 16_554 ?
Zn4 Zn2 2.32(8) 25_655 ?
Zn4 Zn3 2.19(8) 16_554 ?
Zn4 Zn4 2.94(13) 16_554 ?
Zn4 Zn4 2.98(10) 25_655 ?
Zn4 Zn4 2.13(12) 17_654 ?

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
Zn1 Sb1 Zn1 125.62(19) 32 29_445 ?
Zn2 Sb1 Zn2 57(2) . 32 ?
Zn2 Sb1 Zn2 96(3) 32 29_445 ?
Zn2 Sb1 Zn2 57(2) 4 29_445 ?
Zn2 Sb1 Zn2 132.7(13) 4 32 ?
Zn2 Sb1 Zn2 132.7(13) . 29_445 ?
Zn2 Sb1 Zn2 169(3) . 4 ?
Zn2 Sb1 Zn3 142.4(19) 4 32 ?
Zn2 Sb1 Zn3 38.2(19) 4 29_445 ?
Zn2 Sb1 Zn3 142.4(19) . 29_445 ?
Zn2 Sb1 Zn3 40(2) 32 32 ?
Zn2 Sb1 Zn3 136(2) 32 29_445 ?
Zn2 Sb1 Zn3 40(2) 29_445 29_445 ?
Zn2 Sb1 Zn3 38.2(19) . 32 ?
Zn2 Sb1 Zn3 136(2) 29_445 32 ?
Zn2 Sb1 Zn4 116.5(17) 4 25_655 ?
Zn2 Sb1 Zn4 52.4(19) . 25_655 ?
Zn2 Sb1 Zn4 83.8(17) 4 8_545 ?
Zn2 Sb1 Zn4 106.6(17) 32 25_655 ?
Zn2 Sb1 Zn4 52.1(18) 29_445 17_654 ?
Zn2 Sb1 Zn4 146.8(18) 29_445 25_655 ?
Zn2 Sb1 Zn4 82(2) 29_445 8_545 ?
Zn2 Sb1 Zn4 116.5(17) . 34_645 ?
Zn2 Sb1 Zn4 82(2) 32 17_654 ?
Zn2 Sb1 Zn4 52.4(19) 4 34_645 ?
Zn2 Sb1 Zn4 102.6(17) . 8_545 ?
Zn2 Sb1 Zn4 146.8(18) 32 34_645 ?
Zn2 Sb1 Zn4 52.1(18) 32 8_545 ?
Zn2 Sb1 Zn4 106.6(17) 29_445 34_645 ?
Zn2 Sb1 Zn4 83.8(17) . 17_654 ?
Zn2 Sb1 Zn4 102.6(17) 4 17_654 ?
Zn3 Sb1 Zn3 177(3) 32 29_445 ?
Zn3 Sb1 Zn4 110(2) 32 17_654 ?
Zn3 Sb1 Zn4 67.7(19) 29_445 17_654 ?
Zn3 Sb1 Zn4 110(2) 29_445 8_545 ?
Zn3 Sb1 Zn4 67.7(19) 32 8_545 ?
Zn4 Sb1 Zn3 112(2) 25_655 29_445 ?
Zn4 Sb1 Zn3 71.2(19) 25_655 32 ?
Zn4 Sb1 Zn3 71.2(19) 34_645 29_445 ?
Zn4 Sb1 Zn3 112(2) 34_645 32 ?
Zn4 Sb1 Zn4 66(3) 25_655 34_645 ?
Zn4 Sb1 Zn4 112(2) 17_654 8_545 ?
Zn4 Sb1 Zn4 106.7(17) 25_655 17_654 ?
Zn4 Sb1 Zn4 131.0(10) 34_645 17_654 ?
Zn4 Sb1 Zn4 131.0(10) 25_655 8_545 ?
Zn4 Sb1 Zn4 106.7(17) 34_645 8_545 ?
Sb2 Sb2 Zn4 61.8(10) 16_554 17_654 ?
Sb2 Sb2 Zn4 61.8(10) 16_554 16_554 ?
Zn1 Sb2 Sb2 100.61(9) . 16_554 ?
Zn1 Sb2 Sb2 100.61(9) 2_655 16_554 ?
Zn1 Sb2 Sb2 100.61(9) 3_665 16_554 ?
Zn1 Sb2 Zn1 116.69(5) . 3_665 ?
Zn1 Sb2 Zn1 116.69(5) . 2_655 ?
Zn1 Sb2 Zn1 116.69(5) 3_665 2_655 ?
Zn2 Sb2 Sb2 119.7(12) 2_655 16_554 ?
Zn2 Sb2 Sb2 119.7(12) . 16_554 ?
Zn2 Sb2 Sb2 119.7(12) 3_665 16_554 ?
Zn2 Sb2 Zn2 97.5(16) . 3_665 ?
Zn2 Sb2 Zn2 97.5(16) . 2_655 ?
Zn2 Sb2 Zn2 97.5(16) 3_665 2_655 ?
Zn2 Sb2 Zn4 79.1(17) 2_655 16_554 ?
Zn2 Sb2 Zn4 83.9(17) . 16_554 ?
Zn2 Sb2 Zn4 176.5(18) 2_655 17_654 ?
Zn2 Sb2 Zn4 176.5(18) 3_665 16_554 ?
Zn2 Sb2 Zn4 83.9(17) 3_665 17_654 ?
Zn2 Sb2 Zn4 79.1(17) . 17_654 ?
Zn3 Sb2 Sb2 103.0(14) 3_665 16_554 ?
Zn3 Sb2 Sb2 103.0(14) . 16_554 ?
Zn3 Sb2 Sb2 103.0(14) 2_655 16_554 ?
Zn3 Sb2 Zn2 75(2) . 2_655 ?
Zn3 Sb2 Zn2 41(2) 2_655 2_655 ?
Zn3 Sb2 Zn2 41(2) 3_665 3_665 ?
Zn3 Sb2 Zn2 133.3(17) . 3_665 ?
Zn3 Sb2 Zn2 41(2) . . ?
Zn3 Sb2 Zn2 133.3(17) 2_655 . ?
Zn3 Sb2 Zn2 75(2) 3_665 . ?
Zn3 Sb2 Zn2 75(2) 2_655 3_665 ?
Zn3 Sb2 Zn2 133.3(17) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.1(10) . 3_665 ?
Zn3 Sb2 Zn3 115.1(10) . 2_655 ?
Zn3 Sb2 Zn3 115.1(10) 3_665 2_655 ?
Zn3 Sb2 Zn4 46.8(17) . 16_554 ?
Zn3 Sb2 Zn4 102(2) . 17_654 ?
Zn3 Sb2 Zn4 46.8(17) 3_665 17_654 ?
Zn3 Sb2 Zn4 142(2) 3_665 16_554 ?
Zn3 Sb2 Zn4 102(2) 2_655 16_554 ?
Zn3 Sb2 Zn4 142(2) 2_655 17_654 ?
Zn4 Sb2 Zn4 99.6(13) 17_654 16_554 ?
Sb1 Zn1 Sb1 107.66(11) 33_545 . ?
Sb1 Zn1 Sb1 120.39(12) 25_655 . ?
Sb1 Zn1 Sb1 98.20(11) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.66(18) 33_545 25_655 ?
Sb2 Zn1 Sb1 113.40(13) . 25_655 ?
Sb2 Zn1 Sb1 124.94(13) . 33_545 ?
Sb2 Zn1 Sb1 94.04(13) . . ?
Sb2 Zn1 Zn1 118.05(18) . 25_655 ?
Zn1 Zn1 Sb1 60.26(13) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.13(13) 25_655 . ?
Sb1 Zn2 Sb1 123(2) . 33_545 ?
Sb1 Zn2 Sb2 101(2) . . ?
Sb1 Zn2 Sb2 116(2) . 31_655 ?
Sb1 Zn2 Sb2 136(2) 33_545 . ?
Sb1 Zn2 Sb2 89.9(16) 33_545 31_655 ?
Sb1 Zn2 Zn3 62(2) 33_545 34_645 ?
Sb1 Zn2 Zn3 62.0(19) . 34_645 ?
Sb1 Zn2 Zn4 67.5(18) . . ?
Sb1 Zn2 Zn4 126(3) 33_545 . ?
Sb2 Zn2 Sb2 72.1(13) . 31_655 ?
Sb2 Zn2 Zn3 161(3) . 34_645 ?
Sb2 Zn2 Zn4 65.3(17) . . ?
Zn2 Zn2 Sb1 62(2) 32 . ?
Zn2 Zn2 Sb1 172(3) 33_545 . ?
Zn2 Zn2 Sb1 127(4) 32 33_545 ?
Zn2 Zn2 Sb1 62(3) 33_545 33_545 ?
Zn2 Zn2 Sb2 55.5(15) 32 31_655 ?
Zn2 Zn2 Sb2 75.4(11) 33_545 . ?
Zn2 Zn2 Sb2 75.4(11) 32 . ?
Zn2 Zn2 Sb2 55.5(15) 33_545 31_655 ?
Zn2 Zn2 Zn2 110(2) 32 33_545 ?
Zn2 Zn2 Zn3 120(4) 33_545 34_645 ?
Zn2 Zn2 Zn3 89(3) 32 34_645 ?
Zn2 Zn2 Zn4 106(3) 32 . ?
Zn2 Zn2 Zn4 117(3) 33_545 . ?
Zn3 Zn2 Sb1 75(3) . 33_545 ?
Zn3 Zn2 Sb1 141(4) . . ?
Zn3 Zn2 Sb1 77(3) 32 . ?
Zn3 Zn2 Sb1 79(3) 32 33_545 ?
Zn3 Zn2 Sb2 57(3) 32 31_655 ?
Zn3 Zn2 Sb2 107(2) 34_645 31_655 ?
Zn3 Zn2 Sb2 118(4) 32 . ?
Zn3 Zn2 Sb2 97(3) . 31_655 ?
Zn3 Zn2 Sb2 68(3) . . ?
Zn3 Zn2 Zn2 45(3) . 33_545 ?
Zn3 Zn2 Zn2 98(4) 32 33_545 ?
Zn3 Zn2 Zn2 140(3) . 32 ?
Zn3 Zn2 Zn2 49(4) 32 32 ?
Zn3 Zn2 Zn3 53(4) 32 34_645 ?
Zn3 Zn2 Zn3 142(5) 32 . ?
Zn3 Zn2 Zn3 130(3) . 34_645 ?
Zn3 Zn2 Zn4 101(4) 32 25_655 ?
Zn3 Zn2 Zn4 93(4) . 25_655 ?
Zn3 Zn2 Zn4 74(3) . . ?
Zn3 Zn2 Zn4 144(4) 32 . ?
Zn4 Zn2 Sb1 67(2) 25_655 . ?
Zn4 Zn2 Sb1 68(2) 25_655 33_545 ?
Zn4 Zn2 Sb2 152(2) 25_655 31_655 ?
Zn4 Zn2 Sb2 135(3) 25_655 . ?
Zn4 Zn2 Sb2 137(2) . 31_655 ?
Zn4 Zn2 Zn2 120(3) 25_655 33_545 ?
Zn4 Zn2 Zn2 125(3) 25_655 32 ?
Zn4 Zn2 Zn3 49(2) 25_655 34_645 ?
Zn4 Zn2 Zn3 111(2) . 34_645 ?
Zn4 Zn2 Zn4 71(2) 25_655 . ?
Sb1 Zn3 Sb1 108(2) 33_545 2_655 ?
Sb1 Zn3 Sb1 98(2) 33_545 25_655 ?
Sb1 Zn3 Sb1 106(2) 2_655 25_655 ?
Sb1 Zn3 Zn2 104(3) 33_545 28_655 ?
Sb1 Zn3 Zn2 53.6(19) 2_655 28_655 ?
Sb1 Zn3 Zn2 53.5(18) 25_655 28_655 ?
Sb1 Zn3 Zn4 108(3) 25_655 9_665 ?
Sb1 Zn3 Zn4 154(3) 2_655 25_655 ?
Sb1 Zn3 Zn4 54.2(16) 33_545 9_665 ?
Sb1 Zn3 Zn4 116(3) 33_545 . ?
Sb1 Zn3 Zn4 61.2(17) 25_655 25_655 ?
Sb1 Zn3 Zn4 134(3) 2_655 . ?
Sb1 Zn3 Zn4 54.2(16) 2_655 9_665 ?
Sb1 Zn3 Zn4 56.3(16) 33_545 25_655 ?
Sb1 Zn3 Zn4 56.8(17) 25_655 . ?
Sb2 Zn3 Sb1 130(3) . 33_545 ?
Sb2 Zn3 Sb1 116(2) . 25_655 ?
Sb2 Zn3 Sb1 96(2) . 2_655 ?
Sb2 Zn3 Zn2 125(3) . 28_655 ?
Sb2 Zn3 Zn4 64.6(19) . . ?
Sb2 Zn3 Zn4 133(3) . 9_665 ?
Sb2 Zn3 Zn4 109(3) . 25_655 ?
Zn2 Zn3 Sb1 147(4) . 2_655 ?
Zn2 Zn3 Sb1 64(3) 33_545 2_655 ?
Zn2 Zn3 Sb1 154(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 106(4) . 25_655 ?
Zn2 Zn3 Sb1 65(3) . 33_545 ?
Zn2 Zn3 Sb1 65(3) 33_545 33_545 ?
Zn2 Zn3 Sb2 90(3) 33_545 . ?
Zn2 Zn3 Sb2 71(3) . . ?
Zn2 Zn3 Zn2 157(4) . 28_655 ?
Zn2 Zn3 Zn2 86(4) 33_545 . ?
Zn2 Zn3 Zn2 109(4) 33_545 28_655 ?
Zn2 Zn3 Zn3 129(4) . 5_765 ?
Zn2 Zn3 Zn3 90(4) 33_545 5_765 ?
Zn2 Zn3 Zn4 112(3) . 9_665 ?
Zn2 Zn3 Zn4 70(2) 28_655 9_665 ?
Zn2 Zn3 Zn4 46(3) 33_545 9_665 ?
Zn2 Zn3 Zn4 148(5) 33_545 . ?
Zn2 Zn3 Zn4 107(3) 28_655 25_655 ?
Zn2 Zn3 Zn4 134(4) . 16_554 ?
Zn2 Zn3 Zn4 102(3) 28_655 . ?
Zn2 Zn3 Zn4 69(3) . . ?
Zn2 Zn3 Zn4 117(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 124(5) 33_545 16_554 ?
Zn2 Zn3 Zn4 50(3) . 25_655 ?
Zn3 Zn3 Sb1 67(2) 5_765 33_545 ?
Zn3 Zn3 Sb1 65.9(15) 5_765 2_655 ?
Zn3 Zn3 Sb1 64(3) 5_765 25_655 ?
Zn3 Zn3 Sb2 160(3) 5_765 . ?
Zn3 Zn3 Zn2 37(2) 5_765 28_655 ?
Zn3 Zn3 Zn4 121(3) 5_765 . ?
Zn3 Zn3 Zn4 88.6(17) 5_765 25_655 ?
Zn3 Zn3 Zn4 44(2) 5_765 9_665 ?
Zn4 Zn3 Sb1 156(4) 16_554 33_545 ?
Zn4 Zn3 Sb1 64(2) 16_554 25_655 ?
Zn4 Zn3 Sb1 65(3) 16_554 2_655 ?
Zn4 Zn3 Sb2 74(2) 16_554 . ?
Zn4 Zn3 Zn2 53(3) 16_554 28_655 ?
Zn4 Zn3 Zn3 90(4) 16_554 5_765 ?
Zn4 Zn3 Zn4 162(3) . 9_665 ?
Zn4 Zn3 Zn4 60(2) . 25_655 ?
Zn4 Zn3 Zn4 69(3) 16_554 . ?
Zn4 Zn3 Zn4 120(3) 16_554 25_655 ?
Zn4 Zn3 Zn4 114(4) 16_554 9_665 ?
Zn4 Zn3 Zn4 106(2) 25_655 9_665 ?
Sb1 Zn4 Sb1 110.4(18) 25_655 15_654 ?
Sb1 Zn4 Sb1 94.0(19) 15_654 . ?
Sb1 Zn4 Sb1 116.8(18) 25_655 . ?
Sb1 Zn4 Sb2 137(2) 15_654 . ?
Sb1 Zn4 Sb2 110(2) 25_655 16_554 ?
Sb1 Zn4 Sb2 108(2) 25_655 . ?
Sb1 Zn4 Sb2 90.9(15) 15_654 16_554 ?
Sb1 Zn4 Zn2 146(3) 15_654 . ?
Sb1 Zn4 Zn2 86(2) 25_655 . ?
Sb1 Zn4 Zn3 170(3) 15_654 . ?
Sb1 Zn4 Zn3 59.9(19) 25_655 . ?
Sb1 Zn4 Zn4 54.0(19) . 25_655 ?
Sb1 Zn4 Zn4 63(2) 25_655 25_655 ?
Sb1 Zn4 Zn4 113(3) 15_654 25_655 ?
Sb1 Zn4 Zn4 57.0(13) 25_655 16_554 ?
Sb1 Zn4 Zn4 134(3) 15_654 16_554 ?
Sb2 Zn4 Sb1 127.9(19) 16_554 . ?
Sb2 Zn4 Sb1 85.3(14) . . ?
Sb2 Zn4 Sb2 58.0(11) 16_554 . ?
Sb2 Zn4 Zn4 60.5(15) 16_554 16_554 ?
Sb2 Zn4 Zn4 156(3) 16_554 25_655 ?
Sb2 Zn4 Zn4 102(2) . 25_655 ?
Zn2 Zn4 Sb1 59.8(19) 25_655 15_654 ?
Zn2 Zn4 Sb1 52.1(16) . . ?
Zn2 Zn4 Sb1 60.2(19) 25_655 25_655 ?
Zn2 Zn4 Sb1 89(2) 25_655 . ?
Zn2 Zn4 Sb2 136(2) 25_655 16_554 ?
Zn2 Zn4 Sb2 112(2) . 16_554 ?
Zn2 Zn4 Sb2 54.7(14) . . ?
Zn2 Zn4 Sb2 163(3) 25_655 . ?
Zn2 Zn4 Zn2 109(2) 25_655 . ?
Zn2 Zn4 Zn3 37(2) . . ?
Zn2 Zn4 Zn3 111(3) 25_655 . ?
Zn2 Zn4 Zn4 115(2) 25_655 16_554 ?
Zn2 Zn4 Zn4 62(2) 25_655 25_655 ?
Zn2 Zn4 Zn4 47.2(19) . 25_655 ?
Zn2 Zn4 Zn4 80(2) . 16_554 ?
Zn3 Zn4 Sb1 89(2) . . ?
Zn3 Zn4 Sb1 161(3) 16_554 . ?
Zn3 Zn4 Sb1 68(2) 16_554 15_654 ?
Zn3 Zn4 Sb1 69(3) 16_554 25_655 ?
Zn3 Zn4 Sb2 111(3) 16_554 . ?
Zn3 Zn4 Sb2 59(2) 16_554 16_554 ?
Zn3 Zn4 Sb2 52.7(18) . . ?
Zn3 Zn4 Sb2 94(2) . 16_554 ?
Zn3 Zn4 Zn2 78(3) 16_554 25_655 ?
Zn3 Zn4 Zn2 145(4) 16_554 . ?
Zn3 Zn4 Zn3 108(3) 16_554 . ?
Zn3 Zn4 Zn4 128(4) 16_554 25_655 ?
Zn3 Zn4 Zn4 67(3) 16_554 16_554 ?
Zn3 Zn4 Zn4 62(2) . 25_655 ?
Zn3 Zn4 Zn4 44.2(19) . 16_554 ?
Zn4 Zn4 Sb1 175(3) 17_654 25_655 ?
Zn4 Zn4 Sb1 62(2) 17_654 . ?
Zn4 Zn4 Sb1 74(2) 17_654 15_654 ?
Zn4 Zn4 Sb1 132(3) 16_554 . ?
Zn4 Zn4 Sb2 67.3(17) 17_654 . ?
Zn4 Zn4 Sb2 69.7(17) 17_654 16_554 ?
Zn4 Zn4 Sb2 58.8(14) 16_554 . ?
Zn4 Zn4 Zn2 124(2) 17_654 25_655 ?
Zn4 Zn4 Zn2 90(3) 17_654 . ?
Zn4 Zn4 Zn3 115(3) 17_654 . ?
Zn4 Zn4 Zn3 114(4) 17_654 16_554 ?
Zn4 Zn4 Zn4 119.8(3) 17_654 16_554 ?
Zn4 Zn4 Zn4 116(4) 17_654 25_655 ?
Zn4 Zn4 Zn4 100(3) 16_554 25_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -124(5) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 -32(6) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 92(2) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 152(4) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -84(7) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb2 81(5) . . . . ?
Sb1 Zn2 Zn3 Sb2 -155.6(18) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn2 66(11) 33_545 . . 28_655 ?
Sb1 Zn2 Zn3 Zn2 -58(13) . . . 28_655 ?
Sb1 Zn2 Zn3 Zn2 172(4) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -65(3) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 22(5) 33_545 . . 5_765 ?
Sb1 Zn2 Zn3 Zn3 -102(7) . . . 5_765 ?
Sb1 Zn2 Zn3 Zn4 135(2) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 -26(3) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 -57(4) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 66(2) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 11(5) . . . . ?
Sb1 Zn2 Zn3 Zn4 -150(4) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 38(9) . . . 16_554 ?
Sb1 Zn2 Zn3 Zn4 161(6) 33_545 . . 16_554 ?
Sb2 Zn2 Zn3 Sb1 71(7) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 179.6(19) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 155.6(18) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 88.0(15) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 -113(2) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 4(7) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb2 -67.5(15) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 91(3) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -139(11) . . . 28_655 ?
Sb2 Zn2 Zn3 Zn2 23(3) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 154(10) 31_655 . . 28_655 ?
Sb2 Zn2 Zn3 Zn3 110(5) 31_655 . . 5_765 ?
Sb2 Zn2 Zn3 Zn3 178(5) . . . 5_765 ?
Sb2 Zn2 Zn3 Zn4 -43(5) . . . 16_554 ?
Sb2 Zn2 Zn3 Zn4 -69.4(15) . . . . ?
Sb2 Zn2 Zn3 Zn4 154(3) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 129(3) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -138(2) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 62(3) 31_655 . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -111(6) 31_655 . . 16_554 ?
Sb2 Zn2 Zn3 Zn4 -137(2) 31_655 . . . ?
Zn2 Zn2 Zn3 Sb1 46(12) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 156(4) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 -139(6) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 65(3) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 130(7) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -20(5) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb2 -26(7) 32 . . . ?
Zn2 Zn2 Zn3 Sb2 -91(3) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn2 65(7) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 -165(6) 32 . . 28_655 ?
Zn2 Zn2 Zn3 Zn2 130(11) 33_545 . . 28_655 ?
Zn2 Zn2 Zn3 Zn3 87(5) 33_545 . . 5_765 ?
Zn2 Zn2 Zn3 Zn3 152(5) 32 . . 5_765 ?
Zn2 Zn2 Zn3 Zn4 -134(8) 33_545 . . 16_554 ?
Zn2 Zn2 Zn3 Zn4 -69(10) 32 . . 16_554 ?
Zn2 Zn2 Zn3 Zn4 104(7) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 38(2) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 131(4) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -95(7) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 -160(4) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 -164(8) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -31(5) 34_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 139(7) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 61(6) 34_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -115(6) 34_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -37(14) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 47(8) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb2 174(5) 34_645 . . . ?
Zn3 Zn2 Zn3 Sb2 -108(8) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 113(11) 32 . . 28_655 ?
Zn3 Zn2 Zn3 Zn2 35(15) 34_645 . . 28_655 ?
Zn3 Zn2 Zn3 Zn2 -17(10) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -95(6) 34_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn3 -8(9) 34_645 . . 5_765 ?
Zn3 Zn2 Zn3 Zn3 69(10) 32 . . 5_765 ?
Zn3 Zn2 Zn3 Zn4 36(4) 34_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -57(6) 34_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 131(5) 34_645 . . 16_554 ?
Zn3 Zn2 Zn3 Zn4 -151(7) 32 . . 16_554 ?
Zn3 Zn2 Zn3 Zn4 21(10) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -178(8) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 114(9) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 104(5) 34_645 . . . ?
Zn4 Zn2 Zn3 Sb1 -43(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -66(2) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 25(3) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -150(6) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 141(7) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -135(2) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb2 69.4(15) . . . . ?
Zn4 Zn2 Zn3 Sb2 138(2) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn2 -131(4) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -1(12) 25_655 . . 28_655 ?
Zn4 Zn2 Zn3 Zn2 160(4) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -69(11) . . . 28_655 ?
Zn4 Zn2 Zn3 Zn3 -44(6) 25_655 . . 5_765 ?
Zn4 Zn2 Zn3 Zn3 -113(5) . . . 5_765 ?
Zn4 Zn2 Zn3 Zn4 -69(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 95(6) 25_655 . . 16_554 ?
Zn4 Zn2 Zn3 Zn4 -161(3) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 -92(3) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 26(5) . . . 16_554 ?
Zn4 Zn2 Zn3 Zn4 69(2) 25_655 . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P2
_database_code_depnum_ccdc_archive 'CCDC 1486292'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.4'
_chemical_formula_sum            'Sb30 Zn38.38'
_chemical_formula_weight         6161.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.1567(13)
_cell_length_b                   12.1567(13)
_cell_length_c                   12.3689(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1583.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    806
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       800000(20000)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.075
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1233 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8790.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2681
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4402
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.973
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                291
_reflns_number_total             395
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         395
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64343(7) 0.0000 0.2500 0.0167(3) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19702(6) 0.0164(3) Uani 1 3 d S T P . .
Zn1 Zn 0.83165(12) 0.25420(12) 0.23659(8) 0.0257(4) Uani 0.923(5) 1 d . . . A 1
Zn2 Zn 0.784(5) 0.238(5) 0.307(4) 0.057(6) Uiso 0.029(3) 1 d . . . A 2
Zn3 Zn 0.902(3) 0.394(3) 0.241(2) 0.057(6) Uiso 0.055(3) 1 d . . . A 2
Zn4 Zn 0.772(3) 0.199(3) 0.089(2) 0.057(6) Uiso 0.059(3) 1 d . . . A 2


_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 Zn1 2.7086(12) 30_445 ?
Sb1 Zn1 2.7085(12) 32 ?
Sb1 Zn2 2.62(5) . ?
Sb1 Zn2 2.46(5) 30_445 ?
Sb1 Zn2 2.62(5) 5 ?
Sb1 Zn2 2.46(5) 32 ?
Sb1 Zn3 2.65(3) 4_545 ?
Sb1 Zn3 2.74(3) 30_445 ?
Sb1 Zn3 2.65(3) 3_665 ?
Sb1 Zn3 2.74(3) 32 ?
Sb1 Zn4 2.65(3) 35_645 ?
Sb1 Zn4 2.65(3) 25_655 ?
Sb2 Sb2 2.8125(16) 16_544 ?
Sb2 Zn1 2.6678(12) . ?
Sb2 Zn1 2.6678(12) 2_655 ?
Sb2 Zn1 2.6678(12) 3_665 ?
Sb2 Zn2 2.62(5) 3_665 ?
Sb2 Zn2 2.62(5) 2_655 ?
Sb2 Zn2 2.62(5) . ?
Sb2 Zn3 2.64(3) . ?
Sb2 Zn3 2.64(3) 3_665 ?
Sb2 Zn3 2.64(3) 2_655 ?
Sb2 Zn4 2.87(2) . ?
Sb2 Zn4 2.87(2) 2_655 ?
Zn1 Sb1 2.7085(12) 33_545 ?
Zn1 Sb1 2.7753(14) 25_655 ?
Zn1 Zn1 2.758(2) 25_655 ?
Zn2 Sb1 2.46(5) 33_545 ?
Zn2 Sb2 3.01(5) 31_655 ?
Zn2 Zn2 2.33(6) 32 ?
Zn2 Zn2 2.33(6) 33_545 ?
Zn2 Zn3 2.74(6) 35_645 ?
Zn2 Zn3 1.71(6) 32 ?
Zn2 Zn3 1.90(6) . ?
Zn2 Zn4 2.38(6) 25_655 ?
Zn2 Zn4 2.73(6) . ?
Zn3 Sb1 2.74(3) 33_545 ?
Zn3 Sb1 2.75(3) 25_655 ?
Zn3 Sb1 2.65(3) 2_655 ?
Zn3 Zn2 1.71(6) 33_545 ?
Zn3 Zn2 2.74(6) 29_655 ?
Zn3 Zn3 2.07(6) 6_765 ?
Zn3 Zn4 2.81(4) . ?
Zn3 Zn4 2.20(4) 17_554 ?
Zn3 Zn4 3.14(4) 9_665 ?
Zn3 Zn4 3.10(4) 25_655 ?
Zn4 Sb1 2.82(3) 15_654 ?
Zn4 Sb1 2.65(3) 25_655 ?
Zn4 Sb2 2.93(2) 16_544 ?
Zn4 Zn2 2.38(6) 25_655 ?
Zn4 Zn3 2.20(4) 17_554 ?
Zn4 Zn4 2.22(5) 18_654 ?
Zn4 Zn4 2.77(5) 25_655 ?
Zn4 Zn4 2.84(6) 17_554 ?

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
Zn1 Sb1 Zn1 126.37(6) 32 30_445 ?
Zn2 Sb1 Zn2 55(2) 32 . ?
Zn2 Sb1 Zn2 169(2) . 5 ?
Zn2 Sb1 Zn2 55(2) 30_445 5 ?
Zn2 Sb1 Zn2 135.2(12) 30_445 . ?
Zn2 Sb1 Zn2 135.2(12) 32 5 ?
Zn2 Sb1 Zn2 98(3) 32 30_445 ?
Zn2 Sb1 Zn3 38.7(15) 30_445 4_545 ?
Zn2 Sb1 Zn3 74.4(13) . 3_665 ?
Zn2 Sb1 Zn3 139.9(15) 30_445 32 ?
Zn2 Sb1 Zn3 42.4(14) 30_445 30_445 ?
Zn2 Sb1 Zn3 116.8(14) 5 3_665 ?
Zn2 Sb1 Zn3 37.1(13) 5 30_445 ?
Zn2 Sb1 Zn3 64.8(14) 32 4_545 ?
Zn2 Sb1 Zn3 139.9(15) 32 30_445 ?
Zn2 Sb1 Zn3 142.5(14) . 30_445 ?
Zn2 Sb1 Zn3 116.8(14) . 4_545 ?
Zn2 Sb1 Zn3 42.4(14) 32 32 ?
Zn2 Sb1 Zn3 38.8(15) 32 3_665 ?
Zn2 Sb1 Zn3 37.1(13) . 32 ?
Zn2 Sb1 Zn3 142.5(13) 5 32 ?
Zn2 Sb1 Zn3 64.8(13) 30_445 3_665 ?
Zn2 Sb1 Zn3 74.4(13) 5 4_545 ?
Zn2 Sb1 Zn4 53.9(14) 5 35_645 ?
Zn2 Sb1 Zn4 144.7(14) 32 35_645 ?
Zn2 Sb1 Zn4 115.0(13) . 35_645 ?
Zn2 Sb1 Zn4 106.8(14) 32 25_655 ?
Zn2 Sb1 Zn4 106.8(14) 30_445 35_645 ?
Zn2 Sb1 Zn4 144.7(14) 30_445 25_655 ?
Zn2 Sb1 Zn4 53.9(14) . 25_655 ?
Zn2 Sb1 Zn4 115.0(13) 5 25_655 ?
Zn3 Sb1 Zn3 79.5(11) 4_545 30_445 ?
Zn3 Sb1 Zn3 177.7(12) 30_445 32 ?
Zn3 Sb1 Zn3 79.5(11) 3_665 32 ?
Zn3 Sb1 Zn3 45.8(13) 4_545 3_665 ?
Zn3 Sb1 Zn3 102.7(8) 4_545 32 ?
Zn3 Sb1 Zn3 102.7(8) 3_665 30_445 ?
Zn4 Sb1 Zn3 124.7(8) 25_655 3_665 ?
Zn4 Sb1 Zn3 106.7(8) 35_645 32 ?
Zn4 Sb1 Zn3 124.7(8) 35_645 4_545 ?
Zn4 Sb1 Zn3 170.3(9) 35_645 3_665 ?
Zn4 Sb1 Zn3 106.7(8) 25_655 30_445 ?
Zn4 Sb1 Zn3 170.3(9) 25_655 4_545 ?
Zn4 Sb1 Zn3 71.2(8) 25_655 32 ?
Zn4 Sb1 Zn3 71.2(8) 35_645 30_445 ?
Zn4 Sb1 Zn4 64.9(11) 25_655 35_645 ?
Sb2 Sb2 Zn4 62.2(5) 16_544 . ?
Sb2 Sb2 Zn4 62.2(5) 16_544 2_655 ?
Zn1 Sb2 Sb2 100.57(3) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.57(3) . 16_544 ?
Zn1 Sb2 Sb2 100.57(3) 3_665 16_544 ?
Zn1 Sb2 Zn1 116.714(17) . 3_665 ?
Zn1 Sb2 Zn1 116.713(17) . 2_655 ?
Zn1 Sb2 Zn1 116.714(17) 3_665 2_655 ?
Zn2 Sb2 Sb2 121.3(12) 3_665 16_544 ?
Zn2 Sb2 Sb2 121.3(12) 2_655 16_544 ?
Zn2 Sb2 Sb2 121.3(12) . 16_544 ?
Zn2 Sb2 Zn2 95.5(16) . 2_655 ?
Zn2 Sb2 Zn2 95.5(16) . 3_665 ?
Zn2 Sb2 Zn2 95.5(16) 3_665 2_655 ?
Zn2 Sb2 Zn3 42.3(14) . . ?
Zn2 Sb2 Zn3 133.1(12) 2_655 3_665 ?
Zn2 Sb2 Zn3 42.3(14) 3_665 3_665 ?
Zn2 Sb2 Zn3 74.7(14) 3_665 2_655 ?
Zn2 Sb2 Zn3 74.7(14) 2_655 . ?
Zn2 Sb2 Zn3 133.1(12) 3_665 . ?
Zn2 Sb2 Zn3 42.3(14) 2_655 2_655 ?
Zn2 Sb2 Zn3 74.7(14) . 3_665 ?
Zn2 Sb2 Zn3 133.1(12) . 2_655 ?
Zn2 Sb2 Zn4 59.6(13) . . ?
Zn2 Sb2 Zn4 122.2(13) 3_665 . ?
Zn2 Sb2 Zn4 59.6(13) 2_655 2_655 ?
Zn2 Sb2 Zn4 122.2(13) . 2_655 ?
Zn2 Sb2 Zn4 134.6(13) 3_665 2_655 ?
Zn2 Sb2 Zn4 134.6(13) 2_655 . ?
Zn3 Sb2 Sb2 101.9(6) 2_655 16_544 ?
Zn3 Sb2 Sb2 101.9(6) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.9(6) . 16_544 ?
Zn3 Sb2 Zn3 115.9(4) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.9(4) . 3_665 ?
Zn3 Sb2 Zn3 115.9(4) . 2_655 ?
Zn3 Sb2 Zn4 61.3(8) . . ?
Zn3 Sb2 Zn4 160.6(8) 2_655 . ?
Zn3 Sb2 Zn4 79.9(8) 3_665 . ?
Zn3 Sb2 Zn4 79.9(8) . 2_655 ?
Zn3 Sb2 Zn4 160.6(8) 3_665 2_655 ?
Zn3 Sb2 Zn4 61.3(8) 2_655 2_655 ?
Zn4 Sb2 Zn4 100.0(6) . 2_655 ?
Sb1 Zn1 Sb1 120.49(4) 25_655 . ?
Sb1 Zn1 Sb1 107.48(4) 33_545 . ?
Sb1 Zn1 Sb1 98.41(4) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.75(6) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.97(4) . 33_545 ?
Sb2 Zn1 Sb1 113.68(4) . 25_655 ?
Sb2 Zn1 Sb1 93.58(4) . . ?
Sb2 Zn1 Zn1 117.84(6) . 25_655 ?
Zn1 Zn1 Sb1 60.11(5) 25_655 . ?
Zn1 Zn1 Sb1 60.37(4) 25_655 25_655 ?
Sb1 Zn2 Sb1 121(2) 33_545 . ?
Sb1 Zn2 Sb2 116(2) . 31_655 ?
Sb1 Zn2 Sb2 92.6(16) 33_545 31_655 ?
Sb1 Zn2 Sb2 98.7(17) . . ?
Sb1 Zn2 Sb2 140(2) 33_545 . ?
Sb1 Zn2 Zn3 61.7(13) . 35_645 ?
Sb1 Zn2 Zn3 61.0(13) 33_545 35_645 ?
Sb1 Zn2 Zn4 124(2) 33_545 . ?
Sb1 Zn2 Zn4 65.9(13) . . ?
Sb2 Zn2 Sb2 73.2(13) . 31_655 ?
Sb2 Zn2 Zn3 159(2) . 35_645 ?
Sb2 Zn2 Zn4 64.7(13) . . ?
Zn2 Zn2 Sb1 59(2) 32 . ?
Zn2 Zn2 Sb1 66(2) 33_545 33_545 ?
Zn2 Zn2 Sb1 171(2) 33_545 . ?
Zn2 Zn2 Sb1 129(4) 32 33_545 ?
Zn2 Zn2 Sb2 74.6(12) 32 . ?
Zn2 Zn2 Sb2 57.1(15) 33_545 31_655 ?
Zn2 Zn2 Sb2 74.6(12) 33_545 . ?
Zn2 Zn2 Sb2 57.1(15) 32 31_655 ?
Zn2 Zn2 Zn2 113(2) 32 33_545 ?
Zn2 Zn2 Zn3 88(3) 32 35_645 ?
Zn2 Zn2 Zn3 124(3) 33_545 35_645 ?
Zn2 Zn2 Zn4 103(3) 32 . ?
Zn2 Zn2 Zn4 125(3) 33_545 25_655 ?
Zn2 Zn2 Zn4 115(3) 33_545 . ?
Zn2 Zn2 Zn4 121(3) 32 25_655 ?
Zn3 Zn2 Sb1 77(2) . 33_545 ?
Zn3 Zn2 Sb1 77(2) 32 33_545 ?
Zn3 Zn2 Sb1 137(3) . . ?
Zn3 Zn2 Sb1 75(2) 32 . ?
Zn3 Zn2 Sb2 107.9(19) 35_645 31_655 ?
Zn3 Zn2 Sb2 123(3) 32 . ?
Zn3 Zn2 Sb2 69.3(19) . . ?
Zn3 Zn2 Sb2 100(2) . 31_655 ?
Zn3 Zn2 Sb2 60.7(19) 32 31_655 ?
Zn3 Zn2 Zn2 53(3) 32 32 ?
Zn3 Zn2 Zn2 103(4) 32 33_545 ?
Zn3 Zn2 Zn2 142(2) . 32 ?
Zn3 Zn2 Zn2 46(2) . 33_545 ?
Zn3 Zn2 Zn3 49(2) 32 35_645 ?
Zn3 Zn2 Zn3 129(3) . 35_645 ?
Zn3 Zn2 Zn3 146(3) 32 . ?
Zn3 Zn2 Zn4 141(3) 32 . ?
Zn3 Zn2 Zn4 99(3) 32 25_655 ?
Zn3 Zn2 Zn4 72(2) . . ?
Zn3 Zn2 Zn4 92(2) . 25_655 ?
Zn4 Zn2 Sb1 63.7(15) 25_655 . ?
Zn4 Zn2 Sb1 71.2(16) 25_655 33_545 ?
Zn4 Zn2 Sb2 130(2) 25_655 . ?
Zn4 Zn2 Sb2 137(2) . 31_655 ?
Zn4 Zn2 Sb2 157(2) 25_655 31_655 ?
Zn4 Zn2 Zn3 50.2(13) 25_655 35_645 ?
Zn4 Zn2 Zn3 108.8(19) . 35_645 ?
Zn4 Zn2 Zn4 65.2(16) 25_655 . ?
Sb1 Zn3 Sb1 110.0(10) 2_655 25_655 ?
Sb1 Zn3 Sb1 110.4(10) 2_655 33_545 ?
Sb1 Zn3 Sb1 98.3(9) 33_545 25_655 ?
Sb1 Zn3 Zn2 106.4(15) 33_545 29_655 ?
Sb1 Zn3 Zn2 54.2(13) 2_655 29_655 ?
Sb1 Zn3 Zn4 56.8(7) 25_655 . ?
Sb1 Zn3 Zn4 59.3(7) 25_655 25_655 ?
Sb1 Zn3 Zn4 158.5(12) 2_655 25_655 ?
Sb1 Zn3 Zn4 57.3(7) 33_545 25_655 ?
Sb1 Zn3 Zn4 57.6(7) 2_655 9_665 ?
Sb1 Zn3 Zn4 111.7(11) 33_545 . ?
Sb1 Zn3 Zn4 53.1(7) 33_545 9_665 ?
Sb1 Zn3 Zn4 111.1(11) 25_655 9_665 ?
Sb1 Zn3 Zn4 137.2(11) 2_655 . ?
Sb2 Zn3 Sb1 125.1(10) . 33_545 ?
Sb2 Zn3 Sb1 97.4(10) . 2_655 ?
Sb2 Zn3 Sb1 115.6(10) . 25_655 ?
Sb2 Zn3 Zn2 128.0(15) . 29_655 ?
Sb2 Zn3 Zn4 132.5(12) . 9_665 ?
Sb2 Zn3 Zn4 104.1(10) . 25_655 ?
Sb2 Zn3 Zn4 63.4(8) . . ?
Zn2 Zn3 Sb1 67.7(19) 33_545 33_545 ?
Zn2 Zn3 Sb1 106(2) . 25_655 ?
Zn2 Zn3 Sb1 144(2) . 2_655 ?
Zn2 Zn3 Sb1 64(2) 33_545 2_655 ?
Zn2 Zn3 Sb1 56.9(12) 29_655 25_655 ?
Zn2 Zn3 Sb1 160(3) 33_545 25_655 ?
Zn2 Zn3 Sb1 61.0(17) . 33_545 ?
Zn2 Zn3 Sb2 68.4(19) . . ?
Zn2 Zn3 Sb2 85(2) 33_545 . ?
Zn2 Zn3 Zn2 111(3) 33_545 29_655 ?
Zn2 Zn3 Zn2 80(3) 33_545 . ?
Zn2 Zn3 Zn2 159(2) . 29_655 ?
Zn2 Zn3 Zn3 93(2) 33_545 6_765 ?
Zn2 Zn3 Zn3 127(2) . 6_765 ?
Zn2 Zn3 Zn4 141(3) 33_545 . ?
Zn2 Zn3 Zn4 107(2) . 9_665 ?
Zn2 Zn3 Zn4 118(2) 33_545 25_655 ?
Zn2 Zn3 Zn4 131(2) . 17_554 ?
Zn2 Zn3 Zn4 127(2) 33_545 17_554 ?
Zn2 Zn3 Zn4 72.6(13) 29_655 9_665 ?
Zn2 Zn3 Zn4 49(2) 33_545 9_665 ?
Zn2 Zn3 Zn4 106.1(15) 29_655 . ?
Zn2 Zn3 Zn4 50.2(18) . 25_655 ?
Zn2 Zn3 Zn4 67.8(19) . . ?
Zn2 Zn3 Zn4 109.4(16) 29_655 25_655 ?
Zn3 Zn3 Sb1 67.1(6) 6_765 2_655 ?
Zn3 Zn3 Sb1 67.5(12) 6_765 25_655 ?
Zn3 Zn3 Sb1 68.2(11) 6_765 33_545 ?
Zn3 Zn3 Sb2 163.5(9) 6_765 . ?
Zn3 Zn3 Zn2 38.4(15) 6_765 29_655 ?
Zn3 Zn3 Zn4 91.4(7) 6_765 25_655 ?
Zn3 Zn3 Zn4 123.9(15) 6_765 . ?
Zn3 Zn3 Zn4 44.4(12) 6_765 9_665 ?
Zn3 Zn3 Zn4 94.5(17) 6_765 17_554 ?
Zn4 Zn3 Sb1 63.5(9) 17_554 25_655 ?
Zn4 Zn3 Sb1 159.4(15) 17_554 33_545 ?
Zn4 Zn3 Sb1 70.3(11) 17_554 2_655 ?
Zn4 Zn3 Sb2 74.0(10) 17_554 . ?
Zn4 Zn3 Zn2 56.4(15) 17_554 29_655 ?
Zn4 Zn3 Zn4 55.7(10) . 25_655 ?
Zn4 Zn3 Zn4 67.7(13) 17_554 . ?
Zn4 Zn3 Zn4 161.4(13) . 9_665 ?
Zn4 Zn3 Zn4 114.4(14) 17_554 25_655 ?
Zn4 Zn3 Zn4 122.0(14) 17_554 9_665 ?
Zn4 Zn3 Zn4 106.7(9) 25_655 9_665 ?
Sb1 Zn4 Sb1 108.2(8) 25_655 15_654 ?
Sb1 Zn4 Sb1 92.8(8) 15_654 . ?
Sb1 Zn4 Sb1 120.4(9) 25_655 . ?
Sb1 Zn4 Sb2 87.4(7) 15_654 16_544 ?
Sb1 Zn4 Sb2 109.4(9) 25_655 16_544 ?
Sb1 Zn4 Sb2 134.0(9) 15_654 . ?
Sb1 Zn4 Sb2 111.4(9) 25_655 . ?
Sb1 Zn4 Sb2 127.1(9) . 16_544 ?
Sb1 Zn4 Zn2 88.5(13) 25_655 . ?
Sb1 Zn4 Zn3 60.4(8) 25_655 . ?
Sb1 Zn4 Zn4 57.6(6) 25_655 17_554 ?
Sb1 Zn4 Zn4 128.2(14) 15_654 17_554 ?
Sb1 Zn4 Zn4 64.9(10) 25_655 25_655 ?
Sb2 Zn4 Sb1 86.9(7) . . ?
Sb2 Zn4 Sb2 58.0(5) . 16_544 ?
Zn2 Zn4 Sb1 89.8(16) 25_655 . ?
Zn2 Zn4 Sb1 147.8(16) . 15_654 ?
Zn2 Zn4 Sb1 55.1(13) . . ?
Zn2 Zn4 Sb1 62.4(15) 25_655 25_655 ?
Zn2 Zn4 Sb1 55.7(13) 25_655 15_654 ?
Zn2 Zn4 Sb2 169.9(17) 25_655 . ?
Zn2 Zn4 Sb2 113.4(13) . 16_544 ?
Zn2 Zn4 Sb2 130.6(16) 25_655 16_544 ?
Zn2 Zn4 Sb2 55.8(12) . . ?
Zn2 Zn4 Zn2 114.8(16) 25_655 . ?
Zn2 Zn4 Zn3 115.7(18) 25_655 . ?
Zn2 Zn4 Zn3 40.0(13) . . ?
Zn2 Zn4 Zn4 63.5(16) 25_655 25_655 ?
Zn2 Zn4 Zn4 116.1(16) 25_655 17_554 ?
Zn2 Zn4 Zn4 51.3(14) . 25_655 ?
Zn2 Zn4 Zn4 84.0(16) . 17_554 ?
Zn3 Zn4 Sb1 154.9(14) 17_554 . ?
Zn3 Zn4 Sb1 94.8(9) . . ?
Zn3 Zn4 Sb1 168.5(12) . 15_654 ?
Zn3 Zn4 Sb1 68.4(11) 17_554 25_655 ?
Zn3 Zn4 Sb1 62.4(9) 17_554 15_654 ?
Zn3 Zn4 Sb2 112.6(12) 17_554 . ?
Zn3 Zn4 Sb2 94.9(9) . 16_544 ?
Zn3 Zn4 Sb2 59.8(10) 17_554 16_544 ?
Zn3 Zn4 Sb2 55.3(8) . . ?
Zn3 Zn4 Zn2 149.0(19) 17_554 . ?
Zn3 Zn4 Zn2 73.4(17) 17_554 25_655 ?
Zn3 Zn4 Zn3 109.1(13) 17_554 . ?
Zn3 Zn4 Zn4 126.9(17) 17_554 25_655 ?
Zn3 Zn4 Zn4 45.8(9) . 17_554 ?
Zn3 Zn4 Zn4 106.2(17) 17_554 18_654 ?
Zn3 Zn4 Zn4 66.4(13) 17_554 17_554 ?
Zn4 Zn4 Sb1 174.5(16) 18_654 25_655 ?
Zn4 Zn4 Sb1 138.6(13) 17_554 . ?
Zn4 Zn4 Sb1 65.0(10) 18_654 . ?
Zn4 Zn4 Sb1 110.5(13) 25_655 15_654 ?
Zn4 Zn4 Sb1 69.4(10) 18_654 15_654 ?
Zn4 Zn4 Sb1 55.5(9) 25_655 . ?
Zn4 Zn4 Sb2 107.0(12) 25_655 . ?
Zn4 Zn4 Sb2 59.5(7) 17_554 16_544 ?
Zn4 Zn4 Sb2 61.8(7) 17_554 . ?
Zn4 Zn4 Sb2 65.9(8) 18_654 16_544 ?
Zn4 Zn4 Sb2 162.1(16) 25_655 16_544 ?
Zn4 Zn4 Sb2 69.0(8) 18_654 . ?
Zn4 Zn4 Zn2 117.9(16) 18_654 25_655 ?
Zn4 Zn4 Zn2 96.0(18) 18_654 . ?
Zn4 Zn4 Zn3 121.8(14) 18_654 . ?
Zn4 Zn4 Zn3 67.4(12) 25_655 . ?
Zn4 Zn4 Zn4 120.4(18) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.7(2) 18_654 17_554 ?
Zn4 Zn4 Zn4 106.0(14) 25_655 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -85(3) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 90.5(13) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -32(4) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 152(2) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -122(4) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb2 -157.9(16) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 80(4) . . . . ?
Sb1 Zn2 Zn3 Zn2 -65(9) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 168(3) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -70(3) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 57(9) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn3 17(3) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -105(4) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 159(2) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 11(3) . . . . ?
Sb1 Zn2 Zn3 Zn4 -52(3) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 37(6) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 70.1(15) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -150(3) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 -28.1(16) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 133.1(15) 33_545 . . . ?
Sb2 Zn2 Zn3 Sb1 5(4) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 157.9(16) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 90.3(16) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 72(3) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -111.6(12) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 -179.1(10) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb2 -67.6(13) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 147(7) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 88.2(16) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 21(2) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -145(8) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn3 175(2) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 107(2) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 129.8(13) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -132.0(19) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -110(3) 31_655 . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 62.2(19) 31_655 . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 160(3) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -43(3) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -136.6(18) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 -69.0(9) . . . . ?
Zn2 Zn2 Zn3 Sb1 138(6) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -16(3) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 160(2) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 70(3) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 53(8) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 -131(5) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb2 -88.2(16) 33_545 . . . ?
Zn2 Zn2 Zn3 Sb2 -19(5) 32 . . . ?
Zn2 Zn2 Zn3 Zn2 -165(3) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 69(5) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 126(7) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 155(5) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 86(2) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -88(6) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 -151(7) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 41.6(16) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -157(2) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 110(6) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -62(7) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -131(4) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 140(3) 33_545 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -118(3) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -46(9) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 130(6) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -33(3) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 39(6) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 58(4) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb2 -119(7) 32 . . . ?
Zn3 Zn2 Zn3 Sb2 169(4) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn2 -31(8) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 96(10) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -103(5) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 24(11) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 -16(5) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 56(8) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 100(3) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 11(7) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -162(5) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 126(3) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 172(7) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 -61(4) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 109(7) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 37(2) 35_645 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -156(3) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -42.6(13) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 141(3) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 20(2) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -133.1(15) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -70.1(15) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb2 132.0(19) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 69.0(9) . . . . ?
Zn4 Zn2 Zn3 Zn2 157(2) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -13(9) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 -140(3) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -76(8) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -53(3) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -116(2) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -63.1(16) . . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 -98.1(18) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 -161.2(13) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 63.1(16) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 89(3) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 26(3) . . . 17_554 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P3
_database_code_depnum_ccdc_archive 'CCDC 1486293'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.42'
_chemical_formula_sum            'Sb30 Zn38.42'
_chemical_formula_weight         6164.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.1314(12)
_cell_length_b                   12.1314(12)
_cell_length_c                   12.3509(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1574.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    873
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1120000(20000)
_cell_measurement_theta_max      21.844
_cell_measurement_theta_min      4.019
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.163
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1211 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.8424.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4028
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.014
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                298
_reflns_number_total             396
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         396
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64334(7) 0.0000 0.2500 0.0158(3) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19709(7) 0.0155(3) Uani 1 3 d S T P . .
Zn1 Zn 0.83173(12) 0.25412(12) 0.23658(9) 0.0245(4) Uani 0.920(5) 1 d . . . A 1
Zn2 Zn 0.786(5) 0.248(5) 0.295(4) 0.048(5) Uiso 0.031(3) 1 d . . . A 2
Zn3 Zn 0.903(3) 0.393(3) 0.2429(19) 0.048(5) Uiso 0.055(3) 1 d . . . A 2
Zn4 Zn 0.773(2) 0.197(2) 0.0885(17) 0.048(5) Uiso 0.062(3) 1 d . . . A 2


_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 Zn1 2.7030(12) 32 ?
Sb1 Zn1 2.7030(12) 30_445 ?
Sb1 Zn2 2.54(5) 32 ?
Sb1 Zn2 2.54(5) 30_445 ?
Sb1 Zn2 2.68(5) 5 ?
Sb1 Zn2 2.68(5) . ?
Sb1 Zn3 2.70(3) 32 ?
Sb1 Zn3 2.66(3) 3_665 ?
Sb1 Zn3 2.66(3) 4_545 ?
Sb1 Zn3 2.70(3) 30_445 ?
Sb1 Zn4 2.64(2) 35_645 ?
Sb1 Zn4 2.64(2) 25_655 ?
Sb2 Sb2 2.8099(16) 16_544 ?
Sb2 Zn1 2.6637(12) . ?
Sb2 Zn1 2.6637(12) 2_655 ?
Sb2 Zn1 2.6637(12) 3_665 ?
Sb2 Zn2 2.47(5) 3_665 ?
Sb2 Zn2 2.47(5) 2_655 ?
Sb2 Zn2 2.47(5) . ?
Sb2 Zn3 2.65(3) . ?
Sb2 Zn3 2.65(3) 3_665 ?
Sb2 Zn3 2.65(3) 2_655 ?
Sb2 Zn4 2.88(2) . ?
Sb2 Zn4 2.88(2) 2_655 ?
Zn1 Sb1 2.7031(12) 33_545 ?
Zn1 Sb1 2.7703(15) 25_655 ?
Zn1 Zn1 2.751(2) 25_655 ?
Zn2 Sb1 2.54(5) 33_545 ?
Zn2 Sb2 3.04(6) 31_655 ?
Zn2 Zn2 2.35(7) 33_545 ?
Zn2 Zn2 2.35(7) 32 ?
Zn2 Zn3 2.91(6) 35_645 ?
Zn2 Zn3 1.74(6) . ?
Zn2 Zn3 1.87(6) 32 ?
Zn2 Zn4 2.40(6) 25_655 ?
Zn2 Zn4 2.61(6) . ?
Zn3 Sb1 2.70(3) 33_545 ?
Zn3 Sb1 2.75(3) 25_655 ?
Zn3 Sb1 2.66(3) 2_655 ?
Zn3 Zn2 1.87(6) 33_545 ?
Zn3 Zn2 2.91(6) 29_655 ?
Zn3 Zn3 2.04(6) 6_765 ?
Zn3 Zn4 2.22(3) 17_554 ?
Zn3 Zn4 3.10(3) 9_665 ?
Zn3 Zn4 2.83(4) . ?
Zn3 Zn4 3.06(4) 25_655 ?
Zn4 Sb1 2.80(2) 15_654 ?
Zn4 Sb1 2.64(2) 25_655 ?
Zn4 Sb2 2.94(2) 16_544 ?
Zn4 Zn2 2.40(6) 25_655 ?
Zn4 Zn3 2.22(3) 17_554 ?
Zn4 Zn4 2.23(5) 18_654 ?
Zn4 Zn4 2.75(4) 25_655 ?
Zn4 Zn4 2.86(5) 17_554 ?

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
Zn1 Sb1 Zn1 126.42(7) 32 30_445 ?
Zn2 Sb1 Zn2 134.0(12) 30_445 . ?
Zn2 Sb1 Zn2 106(2) 32 30_445 ?
Zn2 Sb1 Zn2 134.0(12) 32 5 ?
Zn2 Sb1 Zn2 171(2) . 5 ?
Zn2 Sb1 Zn2 53(2) 32 . ?
Zn2 Sb1 Zn2 53(2) 30_445 5 ?
Zn2 Sb1 Zn3 42.0(13) 32 3_665 ?
Zn2 Sb1 Zn3 143.8(13) 30_445 32 ?
Zn2 Sb1 Zn3 40.6(13) 5 30_445 ?
Zn2 Sb1 Zn3 68.1(12) 30_445 3_665 ?
Zn2 Sb1 Zn3 139.1(13) 5 32 ?
Zn2 Sb1 Zn3 68.1(13) 32 4_545 ?
Zn2 Sb1 Zn3 38.6(13) 32 32 ?
Zn2 Sb1 Zn3 42.0(13) 30_445 4_545 ?
Zn2 Sb1 Zn3 40.6(13) . 32 ?
Zn2 Sb1 Zn3 38.6(13) 30_445 30_445 ?
Zn2 Sb1 Zn3 139.1(13) . 30_445 ?
Zn2 Sb1 Zn3 143.8(13) 32 30_445 ?
Zn2 Sb1 Zn4 141.5(14) 30_445 25_655 ?
Zn2 Sb1 Zn4 103.4(13) 32 25_655 ?
Zn2 Sb1 Zn4 141.5(14) 32 35_645 ?
Zn2 Sb1 Zn4 103.4(13) 30_445 35_645 ?
Zn3 Sb1 Zn2 116.2(13) 4_545 . ?
Zn3 Sb1 Zn2 116.2(13) 3_665 5 ?
Zn3 Sb1 Zn2 73.2(12) 3_665 . ?
Zn3 Sb1 Zn2 73.2(12) 4_545 5 ?
Zn3 Sb1 Zn3 103.0(8) 3_665 30_445 ?
Zn3 Sb1 Zn3 79.3(10) 3_665 32 ?
Zn3 Sb1 Zn3 79.3(10) 4_545 30_445 ?
Zn3 Sb1 Zn3 177.6(12) 30_445 32 ?
Zn3 Sb1 Zn3 103.0(8) 4_545 32 ?
Zn3 Sb1 Zn3 45.1(12) 4_545 3_665 ?
Zn4 Sb1 Zn2 53.8(13) 35_645 5 ?
Zn4 Sb1 Zn2 116.9(12) 35_645 . ?
Zn4 Sb1 Zn2 53.8(13) 25_655 . ?
Zn4 Sb1 Zn2 116.9(12) 25_655 5 ?
Zn4 Sb1 Zn3 70.9(8) 25_655 32 ?
Zn4 Sb1 Zn3 169.7(8) 35_645 3_665 ?
Zn4 Sb1 Zn3 169.7(8) 25_655 4_545 ?
Zn4 Sb1 Zn3 106.9(8) 35_645 32 ?
Zn4 Sb1 Zn3 124.7(8) 35_645 4_545 ?
Zn4 Sb1 Zn3 106.9(8) 25_655 30_445 ?
Zn4 Sb1 Zn3 124.7(8) 25_655 3_665 ?
Zn4 Sb1 Zn3 70.9(8) 35_645 30_445 ?
Zn4 Sb1 Zn4 65.6(11) 25_655 35_645 ?
Sb2 Sb2 Zn4 62.2(4) 16_544 . ?
Sb2 Sb2 Zn4 62.2(4) 16_544 2_655 ?
Zn1 Sb2 Sb2 100.55(3) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.55(3) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.55(3) . 16_544 ?
Zn1 Sb2 Zn1 116.724(19) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.723(19) . 2_655 ?
Zn1 Sb2 Zn1 116.724(19) . 3_665 ?
Zn2 Sb2 Sb2 119.4(13) 3_665 16_544 ?
Zn2 Sb2 Sb2 119.4(13) 2_655 16_544 ?
Zn2 Sb2 Sb2 119.4(13) . 16_544 ?
Zn2 Sb2 Zn2 97.9(17) . 2_655 ?
Zn2 Sb2 Zn2 97.9(17) 3_665 2_655 ?
Zn2 Sb2 Zn2 97.9(17) . 3_665 ?
Zn2 Sb2 Zn3 76.7(14) 2_655 . ?
Zn2 Sb2 Zn3 76.7(14) 3_665 2_655 ?
Zn2 Sb2 Zn3 39.5(14) 3_665 3_665 ?
Zn2 Sb2 Zn3 76.7(14) . 3_665 ?
Zn2 Sb2 Zn3 133.4(13) 2_655 3_665 ?
Zn2 Sb2 Zn3 39.5(14) 2_655 2_655 ?
Zn2 Sb2 Zn3 133.4(13) . 2_655 ?
Zn2 Sb2 Zn3 39.5(14) . . ?
Zn2 Sb2 Zn3 133.4(13) 3_665 . ?
Zn2 Sb2 Zn4 57.9(13) . . ?
Zn2 Sb2 Zn4 57.9(13) 2_655 2_655 ?
Zn2 Sb2 Zn4 136.0(13) 3_665 2_655 ?
Zn2 Sb2 Zn4 119.9(14) 3_665 . ?
Zn2 Sb2 Zn4 136.0(13) 2_655 . ?
Zn2 Sb2 Zn4 119.8(14) . 2_655 ?
Zn3 Sb2 Sb2 102.3(5) . 16_544 ?
Zn3 Sb2 Sb2 102.3(5) 2_655 16_544 ?
Zn3 Sb2 Sb2 102.3(5) 3_665 16_544 ?
Zn3 Sb2 Zn3 115.6(4) . 2_655 ?
Zn3 Sb2 Zn3 115.6(4) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.6(4) . 3_665 ?
Zn3 Sb2 Zn4 160.9(7) 2_655 . ?
Zn3 Sb2 Zn4 160.9(7) 3_665 2_655 ?
Zn3 Sb2 Zn4 80.3(8) . 2_655 ?
Zn3 Sb2 Zn4 61.4(8) . . ?
Zn3 Sb2 Zn4 80.3(7) 3_665 . ?
Zn3 Sb2 Zn4 61.4(8) 2_655 2_655 ?
Zn4 Sb2 Zn4 100.0(6) . 2_655 ?
Sb1 Zn1 Sb1 120.53(4) 25_655 . ?
Sb1 Zn1 Sb1 98.48(4) 33_545 25_655 ?
Sb1 Zn1 Sb1 107.49(4) 33_545 . ?
Sb1 Zn1 Zn1 116.85(6) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.91(5) . 33_545 ?
Sb2 Zn1 Sb1 113.66(5) . 25_655 ?
Sb2 Zn1 Sb1 93.53(4) . . ?
Sb2 Zn1 Zn1 117.80(6) . 25_655 ?
Zn1 Zn1 Sb1 60.38(5) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.15(5) 25_655 . ?
Sb1 Zn2 Sb1 115.8(19) 33_545 . ?
Sb1 Zn2 Sb2 112.4(18) . 31_655 ?
Sb1 Zn2 Sb2 90.0(15) 33_545 31_655 ?
Sb1 Zn2 Zn3 57.9(12) 33_545 35_645 ?
Sb1 Zn2 Zn3 58.8(12) . 35_645 ?
Sb1 Zn2 Zn4 126(2) 33_545 . ?
Sb2 Zn2 Sb1 144(2) . 33_545 ?
Sb2 Zn2 Sb1 100.6(16) . . ?
Sb2 Zn2 Sb2 74.4(14) . 31_655 ?
Sb2 Zn2 Zn3 157(2) . 35_645 ?
Sb2 Zn2 Zn4 68.9(14) . . ?
Zn2 Zn2 Sb1 60.2(18) 32 . ?
Zn2 Zn2 Sb1 66(2) 33_545 33_545 ?
Zn2 Zn2 Sb1 118(3) 32 33_545 ?
Zn2 Zn2 Sb1 165(3) 33_545 . ?
Zn2 Zn2 Sb2 78.3(10) 33_545 . ?
Zn2 Zn2 Sb2 52.6(15) 33_545 31_655 ?
Zn2 Zn2 Sb2 52.6(15) 32 31_655 ?
Zn2 Zn2 Sb2 78.3(10) 32 . ?
Zn2 Zn2 Zn2 105(3) 33_545 32 ?
Zn2 Zn2 Zn3 82(3) 32 35_645 ?
Zn2 Zn2 Zn3 118(3) 33_545 35_645 ?
Zn2 Zn2 Zn4 126(3) 33_545 . ?
Zn2 Zn2 Zn4 129(2) 33_545 25_655 ?
Zn2 Zn2 Zn4 109(3) 32 . ?
Zn2 Zn2 Zn4 118(2) 32 25_655 ?
Zn3 Zn2 Sb1 75.8(19) . 33_545 ?
Zn3 Zn2 Sb1 143(3) . . ?
Zn3 Zn2 Sb1 70.4(18) 32 . ?
Zn3 Zn2 Sb1 72.4(18) 32 33_545 ?
Zn3 Zn2 Sb2 102.1(17) 35_645 31_655 ?
Zn3 Zn2 Sb2 102(2) . 31_655 ?
Zn3 Zn2 Sb2 76(2) . . ?
Zn3 Zn2 Sb2 122(3) 32 . ?
Zn3 Zn2 Sb2 59.7(18) 32 31_655 ?
Zn3 Zn2 Zn2 47(3) 32 32 ?
Zn3 Zn2 Zn2 148(2) . 32 ?
Zn3 Zn2 Zn2 97(3) 32 33_545 ?
Zn3 Zn2 Zn2 52(2) . 33_545 ?
Zn3 Zn2 Zn3 44.1(17) 32 35_645 ?
Zn3 Zn2 Zn3 143(3) . 32 ?
Zn3 Zn2 Zn3 127(2) . 35_645 ?
Zn3 Zn2 Zn4 78(2) . . ?
Zn3 Zn2 Zn4 92(2) 32 25_655 ?
Zn3 Zn2 Zn4 94(3) . 25_655 ?
Zn3 Zn2 Zn4 137(3) 32 . ?
Zn4 Zn2 Sb1 62.3(13) 25_655 . ?
Zn4 Zn2 Sb1 66.5(13) . . ?
Zn4 Zn2 Sb1 69.0(14) 25_655 33_545 ?
Zn4 Zn2 Sb2 135(2) 25_655 . ?
Zn4 Zn2 Sb2 150(2) 25_655 31_655 ?
Zn4 Zn2 Sb2 142.0(19) . 31_655 ?
Zn4 Zn2 Zn3 107.6(19) . 35_645 ?
Zn4 Zn2 Zn3 48.3(12) 25_655 35_645 ?
Zn4 Zn2 Zn4 66.3(15) 25_655 . ?
Sb1 Zn3 Sb1 109.6(9) 2_655 25_655 ?
Sb1 Zn3 Sb1 99.0(9) 33_545 25_655 ?
Sb1 Zn3 Sb1 111.1(9) 2_655 33_545 ?
Sb1 Zn3 Zn2 54.0(11) 2_655 29_655 ?
Sb1 Zn3 Zn2 56.3(11) 25_655 29_655 ?
Sb1 Zn3 Zn2 108.8(14) 33_545 29_655 ?
Sb1 Zn3 Zn4 53.6(7) 33_545 9_665 ?
Sb1 Zn3 Zn4 57.8(7) 33_545 25_655 ?
Sb1 Zn3 Zn4 111.8(10) 25_655 9_665 ?
Sb1 Zn3 Zn4 57.7(7) 2_655 9_665 ?
Sb1 Zn3 Zn4 59.6(7) 25_655 25_655 ?
Sb1 Zn3 Zn4 56.4(7) 25_655 . ?
Sb1 Zn3 Zn4 159.2(12) 2_655 25_655 ?
Sb1 Zn3 Zn4 112.0(11) 33_545 . ?
Sb1 Zn3 Zn4 136.3(11) 2_655 . ?
Sb2 Zn3 Sb1 125.6(10) . 33_545 ?
Sb2 Zn3 Sb1 114.8(9) . 25_655 ?
Sb2 Zn3 Sb1 96.7(9) . 2_655 ?
Sb2 Zn3 Zn2 125.3(15) . 29_655 ?
Sb2 Zn3 Zn4 63.3(8) . . ?
Sb2 Zn3 Zn4 104.0(10) . 25_655 ?
Sb2 Zn3 Zn4 132.4(11) . 9_665 ?
Zn2 Zn3 Sb1 162(2) 33_545 25_655 ?
Zn2 Zn3 Sb1 69.0(17) 33_545 33_545 ?
Zn2 Zn3 Sb1 106(2) . 25_655 ?
Zn2 Zn3 Sb1 144(2) . 2_655 ?
Zn2 Zn3 Sb1 65.6(18) 33_545 2_655 ?
Zn2 Zn3 Sb1 65.6(17) . 33_545 ?
Zn2 Zn3 Sb2 82.9(19) 33_545 . ?
Zn2 Zn3 Sb2 64.7(19) . . ?
Zn2 Zn3 Zn2 81(3) . 33_545 ?
Zn2 Zn3 Zn2 162(2) . 29_655 ?
Zn2 Zn3 Zn2 114(2) 33_545 29_655 ?
Zn2 Zn3 Zn3 96(2) 33_545 6_765 ?
Zn2 Zn3 Zn3 133(2) . 6_765 ?
Zn2 Zn3 Zn4 139(2) 33_545 . ?
Zn2 Zn3 Zn4 110.2(14) 29_655 25_655 ?
Zn2 Zn3 Zn4 50.8(18) 33_545 9_665 ?
Zn2 Zn3 Zn4 74.6(13) 29_655 9_665 ?
Zn2 Zn3 Zn4 111(2) . 9_665 ?
Zn2 Zn3 Zn4 65(2) . . ?
Zn2 Zn3 Zn4 126(2) 33_545 17_554 ?
Zn2 Zn3 Zn4 127(2) . 17_554 ?
Zn2 Zn3 Zn4 51.5(19) . 25_655 ?
Zn2 Zn3 Zn4 118.7(19) 33_545 25_655 ?
Zn3 Zn3 Sb1 69.3(11) 6_765 33_545 ?
Zn3 Zn3 Sb1 66.8(11) 6_765 25_655 ?
Zn3 Zn3 Sb1 67.4(6) 6_765 2_655 ?
Zn3 Zn3 Sb2 162.5(10) 6_765 . ?
Zn3 Zn3 Zn2 39.6(14) 6_765 29_655 ?
Zn3 Zn3 Zn4 91.8(7) 6_765 25_655 ?
Zn3 Zn3 Zn4 93.1(16) 6_765 17_554 ?
Zn3 Zn3 Zn4 45.8(11) 6_765 9_665 ?
Zn3 Zn3 Zn4 122.8(14) 6_765 . ?
Zn4 Zn3 Sb1 69.5(10) 17_554 2_655 ?
Zn4 Zn3 Sb1 159.4(14) 17_554 33_545 ?
Zn4 Zn3 Sb1 63.0(8) 17_554 25_655 ?
Zn4 Zn3 Sb2 73.7(10) 17_554 . ?
Zn4 Zn3 Zn2 53.8(14) 17_554 29_655 ?
Zn4 Zn3 Zn2 104.2(14) . 29_655 ?
Zn4 Zn3 Zn4 55.5(9) . 25_655 ?
Zn4 Zn3 Zn4 114.2(13) 17_554 25_655 ?
Zn4 Zn3 Zn4 107.7(9) 25_655 9_665 ?
Zn4 Zn3 Zn4 121.4(14) 17_554 9_665 ?
Zn4 Zn3 Zn4 162.1(12) . 9_665 ?
Zn4 Zn3 Zn4 67.6(12) 17_554 . ?
Sb1 Zn4 Sb1 120.7(8) 25_655 . ?
Sb1 Zn4 Sb1 93.2(8) 15_654 . ?
Sb1 Zn4 Sb1 108.6(8) 25_655 15_654 ?
Sb1 Zn4 Sb2 87.3(6) 15_654 16_544 ?
Sb1 Zn4 Sb2 109.2(9) 25_655 16_544 ?
Sb1 Zn4 Sb2 133.7(8) 15_654 . ?
Sb1 Zn4 Sb2 111.0(9) 25_655 . ?
Sb1 Zn4 Sb2 126.8(8) . 16_544 ?
Sb1 Zn4 Zn3 168.8(11) 15_654 . ?
Sb1 Zn4 Zn3 60.3(8) 25_655 . ?
Sb1 Zn4 Zn4 57.2(5) 25_655 17_554 ?
Sb1 Zn4 Zn4 128.2(12) 15_654 17_554 ?
Sb1 Zn4 Zn4 65.2(9) 25_655 25_655 ?
Sb2 Zn4 Sb1 86.6(6) . . ?
Sb2 Zn4 Sb2 57.7(4) . 16_544 ?
Zn2 Zn4 Sb1 57.7(12) 25_655 15_654 ?
Zn2 Zn4 Sb1 64.0(13) 25_655 25_655 ?
Zn2 Zn4 Sb1 86.1(14) 25_655 . ?
Zn2 Zn4 Sb1 151.0(16) . 15_654 ?
Zn2 Zn4 Sb1 57.8(12) . . ?
Zn2 Zn4 Sb1 87.8(13) . 25_655 ?
Zn2 Zn4 Sb2 166.9(15) 25_655 . ?
Zn2 Zn4 Sb2 134.9(15) 25_655 16_544 ?
Zn2 Zn4 Sb2 110.3(13) . 16_544 ?
Zn2 Zn4 Sb2 53.2(12) . . ?
Zn2 Zn4 Zn2 113.7(15) 25_655 . ?
Zn2 Zn4 Zn3 114.4(15) 25_655 . ?
Zn2 Zn4 Zn3 37.0(13) . . ?
Zn2 Zn4 Zn4 80.8(15) . 17_554 ?
Zn2 Zn4 Zn4 53.2(13) . 25_655 ?
Zn2 Zn4 Zn4 118.7(14) 25_655 17_554 ?
Zn2 Zn4 Zn4 60.5(14) 25_655 25_655 ?
Zn3 Zn4 Sb1 94.2(8) . . ?
Zn3 Zn4 Sb1 62.6(9) 17_554 15_654 ?
Zn3 Zn4 Sb1 68.3(10) 17_554 25_655 ?
Zn3 Zn4 Sb1 155.5(13) 17_554 . ?
Zn3 Zn4 Sb2 59.8(9) 17_554 16_544 ?
Zn3 Zn4 Sb2 112.3(12) 17_554 . ?
Zn3 Zn4 Sb2 95.0(9) . 16_544 ?
Zn3 Zn4 Sb2 55.3(7) . . ?
Zn3 Zn4 Zn2 77.9(16) 17_554 25_655 ?
Zn3 Zn4 Zn2 146.2(19) 17_554 . ?
Zn3 Zn4 Zn3 109.2(12) 17_554 . ?
Zn3 Zn4 Zn4 46.0(8) . 17_554 ?
Zn3 Zn4 Zn4 127.3(16) 17_554 25_655 ?
Zn3 Zn4 Zn4 106.5(15) 17_554 18_654 ?
Zn3 Zn4 Zn4 66.3(11) 17_554 17_554 ?
Zn4 Zn4 Sb1 55.6(9) 25_655 . ?
Zn4 Zn4 Sb1 69.3(9) 18_654 15_654 ?
Zn4 Zn4 Sb1 64.7(9) 18_654 . ?
Zn4 Zn4 Sb1 111.4(13) 25_655 15_654 ?
Zn4 Zn4 Sb1 174.6(14) 18_654 25_655 ?
Zn4 Zn4 Sb1 138.2(12) 17_554 . ?
Zn4 Zn4 Sb2 106.4(11) 25_655 . ?
Zn4 Zn4 Sb2 68.9(7) 18_654 . ?
Zn4 Zn4 Sb2 161.3(14) 25_655 16_544 ?
Zn4 Zn4 Sb2 59.5(6) 17_554 16_544 ?
Zn4 Zn4 Sb2 61.7(6) 17_554 . ?
Zn4 Zn4 Sb2 66.0(7) 18_654 16_544 ?
Zn4 Zn4 Zn2 96.2(17) 18_654 . ?
Zn4 Zn4 Zn2 117.3(14) 18_654 25_655 ?
Zn4 Zn4 Zn3 121.6(13) 18_654 . ?
Zn4 Zn4 Zn3 66.6(11) 25_655 . ?
Zn4 Zn4 Zn4 119.74(18) 18_654 17_554 ?
Zn4 Zn4 Zn4 120.2(16) 18_654 25_655 ?
Zn4 Zn4 Zn4 105.5(13) 25_655 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -93(3) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 92.7(12) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -21(5) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 153(2) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -114(4) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb2 -157.1(16) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 89(4) . . . . ?
Sb1 Zn2 Zn3 Zn2 76(9) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -38(11) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -71(2) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 175(4) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 -95(5) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 20(3) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 161(2) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 67.2(14) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -29.0(17) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 47(6) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -47(3) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 132.0(16) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 -143(3) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 18(3) . . . . ?
Sb2 Zn2 Zn3 Sb1 -6(4) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 64(3) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -110.2(12) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 179.6(10) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 86.9(15) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 157.1(16) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb2 -70.2(13) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 163(7) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 86.2(12) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 16(2) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -127(8) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn3 177(2) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 107(3) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -141(2) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 -70.9(10) . . . . ?
Sb2 Zn2 Zn3 Zn4 -112(2) 31_655 . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 58(2) 31_655 . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -42(3) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -136(2) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 128.1(13) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 154(3) 31_655 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 28(10) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 71(2) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 121(8) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -22(3) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 164(2) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 -146(7) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb2 -36(7) 32 . . . ?
Zn2 Zn2 Zn3 Sb2 -86.2(12) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn2 -163(3) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 147(8) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 50(7) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn3 91(2) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 141(6) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -157.1(18) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 92(7) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -107(7) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 -78(8) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 41.8(14) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 138(3) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -172(8) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -128(4) 33_545 . . 17_554 ?
Zn3 Zn2 Zn3 Sb1 124(5) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 32(5) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -121(3) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -29(2) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -61(8) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 64(3) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb2 -125(6) 32 . . . ?
Zn3 Zn2 Zn3 Sb2 174(4) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn2 -39(7) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 107(10) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -100(4) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 47(11) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 51(7) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 -9(5) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 103(3) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 -58(4) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -168(4) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 164(6) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 39(2) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 132(2) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 3(7) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 99(6) 32 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 25(2) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -67.2(14) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 135(3) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -132.0(16) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -160(2) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -39.3(14) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb2 70.9(10) . . . . ?
Zn4 Zn2 Zn3 Sb2 136(2) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn2 -138(3) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -56(8) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 9(9) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 157.1(18) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn3 -112(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -48(4) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -64.8(15) . . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 -161.0(13) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 -96.2(19) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 29(3) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 93(3) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 64.8(15) 25_655 . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P4
_database_code_depnum_ccdc_archive 'CCDC 1486294'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.44'
_chemical_formula_sum            'Sb30 Zn38.44'
_chemical_formula_weight         6165.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.1150(14)
_cell_length_b                   12.1150(14)
_cell_length_c                   12.3380(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1568.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    755
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1490000(30000)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      4.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.220
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.7529.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3578
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.968
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                290
_reflns_number_total             391
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.982
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.490
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64312(10) 0.0000 0.2500 0.0152(4) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19709(9) 0.0144(4) Uani 1 3 d S T P . .
Zn1 Zn 0.83205(16) 0.25426(17) 0.23671(12) 0.0238(6) Uani 0.927(6) 1 d . . . A
1
Zn2 Zn 0.783(9) 0.244(9) 0.302(7) 0.042(6) Uiso 0.020(4) 1 d . . . A 2
Zn3 Zn 0.901(3) 0.392(3) 0.242(2) 0.042(6) Uiso 0.056(4) 1 d . . . A 2
Zn4 Zn 0.774(3) 0.199(3) 0.090(2) 0.042(6) Uiso 0.065(3) 1 d . . . A 2


_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 Zn1 2.6955(17) 32 ?
Sb1 Zn1 2.6956(17) 30_445 ?
Sb1 Zn2 2.51(9) 30_445 ?
Sb1 Zn2 2.51(9) 32 ?
Sb1 Zn2 2.65(9) 5 ?
Sb1 Zn2 2.65(9) . ?
Sb1 Zn3 2.71(3) 32 ?
Sb1 Zn3 2.66(3) 3_665 ?
Sb1 Zn3 2.66(3) 4_545 ?
Sb1 Zn3 2.71(3) 30_445 ?
Sb1 Zn4 2.62(3) 35_645 ?
Sb1 Zn4 2.62(3) 25_655 ?
Sb2 Sb2 2.807(2) 16_544 ?
Sb2 Zn1 2.6628(17) 2_655 ?
Sb2 Zn1 2.6628(17) . ?
Sb2 Zn1 2.6628(17) 3_665 ?
Sb2 Zn2 2.51(10) . ?
Sb2 Zn2 2.51(10) 2_655 ?
Sb2 Zn2 2.51(10) 3_665 ?
Sb2 Zn3 2.62(4) 2_655 ?
Sb2 Zn3 2.62(4) . ?
Sb2 Zn3 2.62(4) 3_665 ?
Sb2 Zn4 2.87(3) . ?
Sb2 Zn4 2.87(3) 2_655 ?
Zn1 Sb1 2.6955(17) 33_545 ?
Zn1 Sb1 2.7673(18) 25_655 ?
Zn1 Zn1 2.749(3) 25_655 ?
Zn2 Sb1 2.51(9) 33_545 ?
Zn2 Sb2 2.99(10) 31_655 ?
Zn2 Zn2 2.29(11) 33_545 ?
Zn2 Zn2 2.29(11) 32 ?
Zn2 Zn3 2.86(10) 35_645 ?
Zn2 Zn3 3.15(10) 3_665 ?
Zn2 Zn3 1.79(10) . ?
Zn2 Zn3 1.78(10) 32 ?
Zn2 Zn4 2.66(10) . ?
Zn2 Zn4 2.42(10) 25_655 ?
Zn3 Sb1 2.71(3) 33_545 ?
Zn3 Sb1 2.75(3) 25_655 ?
Zn3 Sb1 2.66(3) 2_655 ?
Zn3 Zn2 1.78(10) 33_545 ?
Zn3 Zn2 2.86(10) 29_655 ?
Zn3 Zn3 2.08(7) 6_765 ?
Zn3 Zn4 3.12(4) 9_665 ?
Zn3 Zn4 2.22(4) 17_554 ?
Zn3 Zn4 2.79(5) . ?
Zn3 Zn4 3.06(5) 25_655 ?
Zn4 Sb1 2.82(3) 15_654 ?
Zn4 Sb1 2.62(3) 25_655 ?
Zn4 Sb2 2.94(3) 16_544 ?
Zn4 Zn2 2.42(10) 25_655 ?
Zn4 Zn3 2.22(4) 17_554 ?
Zn4 Zn4 2.83(7) 17_554 ?
Zn4 Zn4 2.72(6) 25_655 ?
Zn4 Zn4 2.26(6) 18_654 ?

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
Zn1 Sb1 Zn1 126.60(9) 32 30_445 ?
Zn2 Sb1 Zn2 103(5) 30_445 32 ?
Zn2 Sb1 Zn2 135(2) 30_445 . ?
Zn2 Sb1 Zn2 53(4) 32 . ?
Zn2 Sb1 Zn2 53(4) 30_445 5 ?
Zn2 Sb1 Zn2 135(2) 32 5 ?
Zn2 Sb1 Zn2 171(4) 5 . ?
Zn2 Sb1 Zn3 40(2) 32 3_665 ?
Zn2 Sb1 Zn3 116(2) 5 3_665 ?
Zn2 Sb1 Zn3 40(2) 32 32 ?
Zn2 Sb1 Zn3 142(2) 32 30_445 ?
Zn2 Sb1 Zn3 141(2) . 30_445 ?
Zn2 Sb1 Zn3 73(2) . 3_665 ?
Zn2 Sb1 Zn3 40(2) 30_445 4_545 ?
Zn2 Sb1 Zn3 40(2) 30_445 30_445 ?
Zn2 Sb1 Zn3 67(2) 32 4_545 ?
Zn2 Sb1 Zn3 39(2) 5 30_445 ?
Zn2 Sb1 Zn3 73(2) 5 4_545 ?
Zn2 Sb1 Zn3 142(2) 30_445 32 ?
Zn2 Sb1 Zn3 116(2) . 4_545 ?
Zn2 Sb1 Zn3 141(2) 5 32 ?
Zn2 Sb1 Zn3 67(2) 30_445 3_665 ?
Zn2 Sb1 Zn3 39(2) . 32 ?
Zn2 Sb1 Zn4 143(2) 30_445 25_655 ?
Zn2 Sb1 Zn4 105(2) 30_445 35_645 ?
Zn2 Sb1 Zn4 105(2) 32 25_655 ?
Zn2 Sb1 Zn4 143(2) 32 35_645 ?
Zn3 Sb1 Zn3 178.3(15) 30_445 32 ?
Zn3 Sb1 Zn3 102.8(10) 4_545 32 ?
Zn3 Sb1 Zn3 78.8(13) 4_545 30_445 ?
Zn3 Sb1 Zn3 46.1(16) 4_545 3_665 ?
Zn3 Sb1 Zn3 102.8(10) 3_665 30_445 ?
Zn3 Sb1 Zn3 78.8(13) 3_665 32 ?
Zn4 Sb1 Zn2 117(2) 35_645 . ?
Zn4 Sb1 Zn2 55(2) 35_645 5 ?
Zn4 Sb1 Zn2 117(2) 25_655 5 ?
Zn4 Sb1 Zn2 55(2) 25_655 . ?
Zn4 Sb1 Zn3 124.4(10) 35_645 4_545 ?
Zn4 Sb1 Zn3 124.4(10) 25_655 3_665 ?
Zn4 Sb1 Zn3 106.9(9) 25_655 30_445 ?
Zn4 Sb1 Zn3 170.4(11) 25_655 4_545 ?
Zn4 Sb1 Zn3 71.6(10) 35_645 30_445 ?
Zn4 Sb1 Zn3 71.6(10) 25_655 32 ?
Zn4 Sb1 Zn3 106.9(9) 35_645 32 ?
Zn4 Sb1 Zn3 170.4(11) 35_645 3_665 ?
Zn4 Sb1 Zn4 65.2(14) 25_655 35_645 ?
Sb2 Sb2 Zn4 62.5(6) 16_544 . ?
Sb2 Sb2 Zn4 62.5(6) 16_544 2_655 ?
Zn1 Sb2 Sb2 100.58(4) . 16_544 ?
Zn1 Sb2 Sb2 100.58(4) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.58(4) 3_665 16_544 ?
Zn1 Sb2 Zn1 116.71(2) . 3_665 ?
Zn1 Sb2 Zn1 116.71(2) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.71(2) . 2_655 ?
Zn2 Sb2 Sb2 121(2) 3_665 16_544 ?
Zn2 Sb2 Sb2 121(2) . 16_544 ?
Zn2 Sb2 Sb2 121(2) 2_655 16_544 ?
Zn2 Sb2 Zn2 96(3) . 2_655 ?
Zn2 Sb2 Zn2 96(3) . 3_665 ?
Zn2 Sb2 Zn2 96(3) 2_655 3_665 ?
Zn2 Sb2 Zn3 133(2) . 2_655 ?
Zn2 Sb2 Zn3 76(2) 2_655 . ?
Zn2 Sb2 Zn3 133(2) 2_655 3_665 ?
Zn2 Sb2 Zn3 133(2) 3_665 . ?
Zn2 Sb2 Zn3 76(2) . 3_665 ?
Zn2 Sb2 Zn3 76(2) 3_665 2_655 ?
Zn2 Sb2 Zn3 41(2) . . ?
Zn2 Sb2 Zn3 41(2) 2_655 2_655 ?
Zn2 Sb2 Zn3 41(2) 3_665 3_665 ?
Zn2 Sb2 Zn4 59(2) . . ?
Zn2 Sb2 Zn4 135(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 59(2) 2_655 2_655 ?
Zn2 Sb2 Zn4 135(2) 2_655 . ?
Zn2 Sb2 Zn4 121(2) 3_665 . ?
Zn2 Sb2 Zn4 121(2) . 2_655 ?
Zn3 Sb2 Sb2 102.2(7) 3_665 16_544 ?
Zn3 Sb2 Sb2 102.2(7) . 16_544 ?
Zn3 Sb2 Sb2 102.2(7) 2_655 16_544 ?
Zn3 Sb2 Zn3 115.6(5) . 3_665 ?
Zn3 Sb2 Zn3 115.6(5) . 2_655 ?
Zn3 Sb2 Zn3 115.6(5) 3_665 2_655 ?
Zn3 Sb2 Zn4 160.8(9) 3_665 2_655 ?
Zn3 Sb2 Zn4 60.8(10) . . ?
Zn3 Sb2 Zn4 80.6(10) . 2_655 ?
Zn3 Sb2 Zn4 60.8(10) 2_655 2_655 ?
Zn3 Sb2 Zn4 80.6(10) 3_665 . ?
Zn3 Sb2 Zn4 160.8(9) 2_655 . ?
Zn4 Sb2 Zn4 100.4(7) . 2_655 ?
Sb1 Zn1 Sb1 120.53(6) 25_655 . ?
Sb1 Zn1 Sb1 98.61(5) 33_545 25_655 ?
Sb1 Zn1 Sb1 107.49(6) 33_545 . ?
Sb1 Zn1 Zn1 117.00(9) 33_545 25_655 ?
Sb2 Zn1 Sb1 93.37(6) . . ?
Sb2 Zn1 Sb1 113.66(6) . 25_655 ?
Sb2 Zn1 Sb1 124.94(6) . 33_545 ?
Sb2 Zn1 Zn1 117.60(9) . 25_655 ?
Zn1 Zn1 Sb1 60.12(7) 25_655 . ?
Zn1 Zn1 Sb1 60.41(6) 25_655 25_655 ?
Sb1 Zn2 Sb1 118(4) 33_545 . ?
Sb1 Zn2 Sb2 115(3) . 31_655 ?
Sb1 Zn2 Sb2 92(3) 33_545 31_655 ?
Sb1 Zn2 Sb2 142(4) 33_545 . ?
Sb1 Zn2 Zn3 60(2) . 35_645 ?
Sb1 Zn2 Zn3 157(4) 33_545 3_665 ?
Sb1 Zn2 Zn3 59(2) 33_545 35_645 ?
Sb1 Zn2 Zn3 53.7(17) . 3_665 ?
Sb1 Zn2 Zn4 66(2) . . ?
Sb1 Zn2 Zn4 124(4) 33_545 . ?
Sb2 Zn2 Sb1 100(3) . . ?
Sb2 Zn2 Sb2 75(3) . 31_655 ?
Sb2 Zn2 Zn3 158(4) . 35_645 ?
Sb2 Zn2 Zn3 76(2) 31_655 3_665 ?
Sb2 Zn2 Zn3 53.7(19) . 3_665 ?
Sb2 Zn2 Zn4 67(2) . . ?
Zn2 Zn2 Sb1 67(4) 33_545 33_545 ?
Zn2 Zn2 Sb1 124(6) 32 33_545 ?
Zn2 Zn2 Sb1 169(5) 33_545 . ?
Zn2 Zn2 Sb1 60(4) 32 . ?
Zn2 Zn2 Sb2 77(2) 32 . ?
Zn2 Zn2 Sb2 55(3) 32 31_655 ?
Zn2 Zn2 Sb2 77(2) 33_545 . ?
Zn2 Zn2 Sb2 55(3) 33_545 31_655 ?
Zn2 Zn2 Zn2 109(4) 33_545 32 ?
Zn2 Zn2 Zn3 34(3) 32 3_665 ?
Zn2 Zn2 Zn3 85(5) 32 35_645 ?
Zn2 Zn2 Zn3 118(2) 33_545 3_665 ?
Zn2 Zn2 Zn3 121(5) 33_545 35_645 ?
Zn2 Zn2 Zn4 121(6) 33_545 . ?
Zn2 Zn2 Zn4 119(5) 32 25_655 ?
Zn2 Zn2 Zn4 107(5) 32 . ?
Zn2 Zn2 Zn4 127(5) 33_545 25_655 ?
Zn3 Zn2 Sb1 76(3) . 33_545 ?
Zn3 Zn2 Sb1 72(3) 32 . ?
Zn3 Zn2 Sb1 139(5) . . ?
Zn3 Zn2 Sb1 75(3) 32 33_545 ?
Zn3 Zn2 Sb2 61(3) 32 31_655 ?
Zn3 Zn2 Sb2 105(3) 35_645 31_655 ?
Zn3 Zn2 Sb2 73(3) . . ?
Zn3 Zn2 Sb2 102(4) . 31_655 ?
Zn3 Zn2 Sb2 124(5) 32 . ?
Zn3 Zn2 Zn2 50(5) 32 32 ?
Zn3 Zn2 Zn2 101(6) 32 33_545 ?
Zn3 Zn2 Zn2 146(4) . 32 ?
Zn3 Zn2 Zn2 50(4) . 33_545 ?
Zn3 Zn2 Zn3 46(3) 32 35_645 ?
Zn3 Zn2 Zn3 125(5) . 3_665 ?
Zn3 Zn2 Zn3 82(4) 32 3_665 ?
Zn3 Zn2 Zn3 127(4) . 35_645 ?
Zn3 Zn2 Zn3 105(3) 35_645 3_665 ?
Zn3 Zn2 Zn3 145(6) 32 . ?
Zn3 Zn2 Zn4 139(5) 32 . ?
Zn3 Zn2 Zn4 95(4) 32 25_655 ?
Zn3 Zn2 Zn4 92(4) . 25_655 ?
Zn3 Zn2 Zn4 75(3) . . ?
Zn4 Zn2 Sb1 70(3) 25_655 33_545 ?
Zn4 Zn2 Sb1 62(2) 25_655 . ?
Zn4 Zn2 Sb2 141(4) . 31_655 ?
Zn4 Zn2 Sb2 132(4) 25_655 . ?
Zn4 Zn2 Sb2 153(4) 25_655 31_655 ?
Zn4 Zn2 Zn3 49(2) 25_655 35_645 ?
Zn4 Zn2 Zn3 107(3) . 35_645 ?
Zn4 Zn2 Zn3 75(2) . 3_665 ?
Zn4 Zn2 Zn3 113(3) 25_655 3_665 ?
Zn4 Zn2 Zn4 65(2) 25_655 . ?
Sb1 Zn3 Sb1 109.1(11) 2_655 25_655 ?
Sb1 Zn3 Sb1 98.6(12) 33_545 25_655 ?
Sb1 Zn3 Sb1 110.4(11) 2_655 33_545 ?
Sb1 Zn3 Zn2 54(2) 2_655 29_655 ?
Sb1 Zn3 Zn2 107(2) 33_545 29_655 ?
Sb1 Zn3 Zn2 56.3(19) 25_655 29_655 ?
Sb1 Zn3 Zn4 136.7(14) 2_655 . ?
Sb1 Zn3 Zn4 58.0(8) 33_545 25_655 ?
Sb1 Zn3 Zn4 57.7(8) 2_655 9_665 ?
Sb1 Zn3 Zn4 112.1(13) 33_545 . ?
Sb1 Zn3 Zn4 59.5(9) 25_655 25_655 ?
Sb1 Zn3 Zn4 56.5(9) 25_655 . ?
Sb1 Zn3 Zn4 52.9(8) 33_545 9_665 ?
Sb1 Zn3 Zn4 111.0(13) 25_655 9_665 ?
Sb1 Zn3 Zn4 158.6(15) 2_655 25_655 ?
Sb2 Zn3 Sb1 115.5(11) . 25_655 ?
Sb2 Zn3 Sb1 125.9(13) . 33_545 ?
Sb2 Zn3 Sb1 97.0(12) . 2_655 ?
Sb2 Zn3 Zn2 127(2) . 29_655 ?
Sb2 Zn3 Zn4 63.9(10) . . ?
Sb2 Zn3 Zn4 104.3(12) . 25_655 ?
Sb2 Zn3 Zn4 132.5(14) . 9_665 ?
Zn2 Zn3 Sb1 65(3) 33_545 2_655 ?
Zn2 Zn3 Sb1 64(3) . 33_545 ?
Zn2 Zn3 Sb1 161(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 143(4) . 2_655 ?
Zn2 Zn3 Sb1 69(3) 33_545 33_545 ?
Zn2 Zn3 Sb1 108(3) . 25_655 ?
Zn2 Zn3 Sb2 66(3) . . ?
Zn2 Zn3 Sb2 83(3) 33_545 . ?
Zn2 Zn3 Zn2 113(4) 33_545 29_655 ?
Zn2 Zn3 Zn2 80(5) 33_545 . ?
Zn2 Zn3 Zn2 161(4) . 29_655 ?
Zn2 Zn3 Zn3 131(4) . 6_765 ?
Zn2 Zn3 Zn3 95(4) 33_545 6_765 ?
Zn2 Zn3 Zn4 126(4) 33_545 17_554 ?
Zn2 Zn3 Zn4 129(4) . 17_554 ?
Zn2 Zn3 Zn4 52(3) . 25_655 ?
Zn2 Zn3 Zn4 73(2) 29_655 9_665 ?
Zn2 Zn3 Zn4 119(3) 33_545 25_655 ?
Zn2 Zn3 Zn4 50(3) 33_545 9_665 ?
Zn2 Zn3 Zn4 109(3) . 9_665 ?
Zn2 Zn3 Zn4 109(2) 29_655 25_655 ?
Zn2 Zn3 Zn4 67(3) . . ?
Zn2 Zn3 Zn4 140(4) 33_545 . ?
Zn3 Zn3 Sb1 68.7(14) 6_765 33_545 ?
Zn3 Zn3 Sb1 66.5(14) 6_765 25_655 ?
Zn3 Zn3 Sb1 67.0(8) 6_765 2_655 ?
Zn3 Zn3 Sb2 162.6(12) 6_765 . ?
Zn3 Zn3 Zn2 38(2) 6_765 29_655 ?
Zn3 Zn3 Zn4 93(2) 6_765 17_554 ?
Zn3 Zn3 Zn4 91.6(8) 6_765 25_655 ?
Zn3 Zn3 Zn4 45.3(14) 6_765 9_665 ?
Zn3 Zn3 Zn4 122.7(18) 6_765 . ?
Zn4 Zn3 Sb1 62.5(10) 17_554 25_655 ?
Zn4 Zn3 Sb1 158.4(18) 17_554 33_545 ?
Zn4 Zn3 Sb1 69.9(13) 17_554 2_655 ?
Zn4 Zn3 Sb2 74.3(12) 17_554 . ?
Zn4 Zn3 Zn2 105(2) . 29_655 ?
Zn4 Zn3 Zn2 55(2) 17_554 29_655 ?
Zn4 Zn3 Zn4 55.1(11) . 25_655 ?
Zn4 Zn3 Zn4 107.2(11) 25_655 9_665 ?
Zn4 Zn3 Zn4 121.5(17) 17_554 9_665 ?
Zn4 Zn3 Zn4 113.7(15) 17_554 25_655 ?
Zn4 Zn3 Zn4 67.6(15) 17_554 . ?
Zn4 Zn3 Zn4 161.3(16) . 9_665 ?
Sb1 Zn4 Sb1 108.3(9) 25_655 15_654 ?
Sb1 Zn4 Sb1 92.8(9) 15_654 . ?
Sb1 Zn4 Sb1 121.2(10) 25_655 . ?
Sb1 Zn4 Sb2 86.7(7) 15_654 16_544 ?
Sb1 Zn4 Sb2 109.4(11) 25_655 16_544 ?
Sb1 Zn4 Sb2 133.1(11) 15_654 . ?
Sb1 Zn4 Sb2 111.7(11) 25_655 . ?
Sb1 Zn4 Sb2 126.5(10) . 16_544 ?
Sb1 Zn4 Zn2 89(2) 25_655 . ?
Sb1 Zn4 Zn3 61.1(10) 25_655 . ?
Sb1 Zn4 Zn4 57.4(7) 25_655 17_554 ?
Sb1 Zn4 Zn4 127.5(15) 15_654 17_554 ?
Sb1 Zn4 Zn4 65.7(11) 25_655 25_655 ?
Sb2 Zn4 Sb1 86.7(8) . . ?
Sb2 Zn4 Sb2 57.8(6) . 16_544 ?
Zn2 Zn4 Sb1 88(2) 25_655 . ?
Zn2 Zn4 Sb1 150(3) . 15_654 ?
Zn2 Zn4 Sb1 57(2) . . ?
Zn2 Zn4 Sb1 63(2) 25_655 25_655 ?
Zn2 Zn4 Sb1 57(2) 25_655 15_654 ?
Zn2 Zn4 Sb2 169(2) 25_655 . ?
Zn2 Zn4 Sb2 111(2) . 16_544 ?
Zn2 Zn4 Sb2 132(2) 25_655 16_544 ?
Zn2 Zn4 Sb2 54(2) . . ?
Zn2 Zn4 Zn2 115(2) 25_655 . ?
Zn2 Zn4 Zn3 116(2) 25_655 . ?
Zn2 Zn4 Zn3 38(2) . . ?
Zn2 Zn4 Zn4 62(2) 25_655 25_655 ?
Zn2 Zn4 Zn4 117(2) 25_655 17_554 ?
Zn2 Zn4 Zn4 53(2) . 25_655 ?
Zn2 Zn4 Zn4 83(2) . 17_554 ?
Zn3 Zn4 Sb1 155.1(16) 17_554 . ?
Zn3 Zn4 Sb1 94.6(10) . . ?
Zn3 Zn4 Sb1 169.3(14) . 15_654 ?
Zn3 Zn4 Sb1 68.7(13) 17_554 25_655 ?
Zn3 Zn4 Sb1 62.4(11) 17_554 15_654 ?
Zn3 Zn4 Sb2 111.8(15) 17_554 . ?
Zn3 Zn4 Sb2 95.1(11) . 16_544 ?
Zn3 Zn4 Sb2 59.1(11) 17_554 16_544 ?
Zn3 Zn4 Sb2 55.2(9) . . ?
Zn3 Zn4 Zn2 148(3) 17_554 . ?
Zn3 Zn4 Zn2 76(3) 17_554 25_655 ?
Zn3 Zn4 Zn3 109.6(15) 17_554 . ?
Zn3 Zn4 Zn4 128(2) 17_554 25_655 ?
Zn3 Zn4 Zn4 46.6(10) . 17_554 ?
Zn3 Zn4 Zn4 105.1(18) 17_554 18_654 ?
Zn3 Zn4 Zn4 65.7(14) 17_554 17_554 ?
Zn4 Zn4 Sb1 173.7(18) 18_654 25_655 ?
Zn4 Zn4 Sb1 139.2(15) 17_554 . ?
Zn4 Zn4 Sb1 64.9(11) 18_654 . ?
Zn4 Zn4 Sb1 110.8(16) 25_655 15_654 ?
Zn4 Zn4 Sb1 68.6(10) 18_654 15_654 ?
Zn4 Zn4 Sb1 55.5(11) 25_655 . ?
Zn4 Zn4 Sb2 107.2(14) 25_655 . ?
Zn4 Zn4 Sb2 59.5(8) 17_554 16_544 ?
Zn4 Zn4 Sb2 62.3(8) 17_554 . ?
Zn4 Zn4 Sb2 65.3(8) 18_654 16_544 ?
Zn4 Zn4 Sb2 162.4(18) 25_655 16_544 ?
Zn4 Zn4 Sb2 68.9(9) 18_654 . ?
Zn4 Zn4 Zn2 117(2) 18_654 25_655 ?
Zn4 Zn4 Zn2 96(3) 18_654 . ?
Zn4 Zn4 Zn3 121.7(16) 18_654 . ?
Zn4 Zn4 Zn3 67.6(14) 25_655 . ?
Zn4 Zn4 Zn4 120(2) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.6(3) 18_654 17_554 ?
Zn4 Zn4 Zn4 106.7(16) 25_655 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -90(5) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -116(8) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 91(2) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -25(8) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 154(4) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb2 86(7) . . . . ?
Sb1 Zn2 Zn3 Sb2 -158(3) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn2 -71(4) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -53(18) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 63(15) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 173(7) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 -99(7) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 17(5) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 69(2) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 160(3) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 15(6) . . . . ?
Sb1 Zn2 Zn3 Zn4 43(10) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -145(6) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 131(3) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 -48(6) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -29(3) 33_545 . . 9_665 ?
Sb2 Zn2 Zn3 Sb1 -1(7) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 158(3) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 179.7(17) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 69(5) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -110.7(18) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 89(3) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb2 -70(2) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 17(4) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 152(13) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 -138(14) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 87(2) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 106(4) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 175(3) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 59(3) 31_655 . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -133(3) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -140(4) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 -112(4) 31_655 . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -70.4(16) . . . . ?
Sb2 Zn2 Zn3 Zn4 157(5) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -42(4) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 129.1(17) . . . 9_665 ?
Zn2 Zn2 Zn3 Sb1 42(16) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 -138(11) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 -18(6) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 71(4) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 162(4) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 131(13) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb2 -27(11) 32 . . . ?
Zn2 Zn2 Zn3 Sb2 -87(2) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn2 -165(5) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 60(11) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 135(13) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 88(3) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 149(10) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -157(3) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 140(5) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 102(12) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -97(12) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 42(3) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -129(6) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -69(13) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -160(14) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 33(10) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 60(6) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -56(14) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -98(5) 3_665 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 124(10) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 170(6) 3_665 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -31(4) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -121(5) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 81(7) 3_665 . . 2_655 ?
Zn3 Zn2 Zn3 Sb2 170(6) 35_645 . . . ?
Zn3 Zn2 Zn3 Sb2 12(3) 3_665 . . . ?
Zn3 Zn2 Zn3 Sb2 -125(11) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 97(19) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 32(19) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -38(13) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -103(8) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -126(12) 3_665 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 99(2) 3_665 . . 33_545 ?
Zn3 Zn2 Zn3 Zn3 -172(2) 3_665 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 51(13) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 -14(8) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 37(4) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 141(4) 3_665 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -60(6) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -58(4) 3_665 . . . ?
Zn3 Zn2 Zn3 Zn4 -30(8) 3_665 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 102(11) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 100(5) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 -167(8) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -121(6) 3_665 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 165(12) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 4(12) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 128(4) 35_645 . . 17_554 ?
Zn4 Zn2 Zn3 Sb1 23(3) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -131(3) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 139(4) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -158(3) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -69(2) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -40(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb2 133(3) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 70.4(16) . . . . ?
Zn4 Zn2 Zn3 Zn2 -140(5) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -68(15) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 157(3) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -5(16) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -51(5) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -114(4) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -160.5(17) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 -98(3) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 63(2) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 28(4) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 91(4) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -63(2) . . . 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P5
_database_code_depnum_ccdc_archive 'CCDC 1486295'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.0830(15)
_cell_length_b                   12.0830(15)
_cell_length_c                   12.3094(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1556.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    433
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1840000(30000)
_cell_measurement_theta_max      20.28
_cell_measurement_theta_min      4.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.331
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.3286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.4414.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1517
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.523
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                223
_reflns_number_total             331
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.939
_refine_diff_density_min         -4.627
_refine_diff_density_rms         1.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1633P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6427(3) 0.0000 0.2500 0.0147(10) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1972(2) 0.0151(12) Uani 1 3 d S T P . .
Zn1 Zn 0.8320(4) 0.2547(4) 0.2361(3) 0.0208(14) Uani 0.905(12) 1 d . . . A 1
Zn2 Zn 0.74(2) 0.22(2) 0.291(16) 0.043(14) Uiso 0.022(9) 1 d . . . A 2
Zn3 Zn 0.894(7) 0.386(7) 0.244(5) 0.043(14) Uiso 0.077(11) 1 d . . . A 2
Zn4 Zn 0.772(8) 0.211(8) 0.091(5) 0.043(14) Uiso 0.063(6) 1 d . . . A 2


_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 Zn1 2.694(4) 30_445 ?
Sb1 Zn1 2.760(4) 35_645 ?
Sb1 Zn1 2.760(4) 25_655 ?
Sb1 Zn1 2.694(4) 32 ?
Sb1 Zn2 2.4(2) 5 ?
Sb1 Zn2 2.4(2) . ?
Sb1 Zn3 2.70(7) 4_545 ?
Sb1 Zn3 2.70(6) 32 ?
Sb1 Zn3 2.70(6) 30_445 ?
Sb1 Zn3 2.70(7) 3_665 ?
Sb1 Zn4 2.64(8) 35_645 ?
Sb1 Zn4 2.64(8) 25_655 ?
Sb2 Zn1 2.650(4) 2_655 ?
Sb2 Zn1 2.650(4) . ?
Sb2 Zn1 2.650(4) 3_665 ?
Sb2 Zn2 2.2(2) 2_655 ?
Sb2 Zn2 2.2(2) 3_665 ?
Sb2 Zn2 2.2(2) . ?
Sb2 Zn3 2.55(7) . ?
Sb2 Zn3 2.55(7) 3_665 ?
Sb2 Zn3 2.55(7) 2_655 ?
Sb2 Zn4 2.72(7) 2_655 ?
Sb2 Zn4 2.72(7) 3_665 ?
Sb2 Zn4 2.72(7) . ?
Zn1 Sb1 2.694(4) 33_545 ?
Zn1 Sb1 2.760(4) 25_655 ?
Zn1 Zn1 2.742(8) 25_655 ?
Zn2 Sb1 2.9(2) 33_545 ?
Zn2 Sb2 2.9(2) 31_655 ?
Zn2 Zn2 2.2(3) 32 ?
Zn2 Zn2 2.2(3) 33_545 ?
Zn2 Zn3 1.8(2) 32 ?
Zn2 Zn3 2.7(3) 3_665 ?
Zn2 Zn3 2.0(2) . ?
Zn2 Zn3 3.1(2) 35_645 ?
Zn2 Zn4 2.5(2) . ?
Zn2 Zn4 2.8(2) 25_655 ?
Zn3 Sb1 2.79(6) 25_655 ?
Zn3 Sb1 2.70(7) 2_655 ?
Zn3 Sb1 2.70(6) 33_545 ?
Zn3 Zn2 3.1(2) 29_655 ?
Zn3 Zn2 1.8(2) 33_545 ?
Zn3 Zn2 2.7(3) 2_655 ?
Zn3 Zn3 2.23(14) 6_765 ?
Zn3 Zn4 2.66(10) . ?
Zn3 Zn4 2.23(9) 17_554 ?
Zn4 Sb1 2.91(7) 15_654 ?
Zn4 Sb1 2.64(8) 25_655 ?
Zn4 Sb2 2.81(7) 16_544 ?
Zn4 Zn2 2.8(2) 25_655 ?
Zn4 Zn3 2.23(9) 17_554 ?
Zn4 Zn4 2.91(14) 25_655 ?
Zn4 Zn4 2.20(16) 18_654 ?
Zn4 Zn4 2.57(17) 17_554 ?

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
Zn1 Sb1 Zn1 127.1(2) 30_445 32 ?
Zn1 Sb1 Zn1 139.17(7) 30_445 35_645 ?
Zn1 Sb1 Zn1 139.17(7) 32 25_655 ?
Zn1 Sb1 Zn1 80.75(14) 32 35_645 ?
Zn1 Sb1 Zn1 80.74(14) 30_445 25_655 ?
Zn1 Sb1 Zn1 96.12(19) 25_655 35_645 ?
Zn2 Sb1 Zn2 171(10) 5 . ?
Zn2 Sb1 Zn3 40(5) 5 30_445 ?
Zn2 Sb1 Zn3 140(5) 5 32 ?
Zn2 Sb1 Zn3 62(6) . 3_665 ?
Zn2 Sb1 Zn3 140(5) . 30_445 ?
Zn2 Sb1 Zn3 62(6) 5 4_545 ?
Zn2 Sb1 Zn3 40(5) . 32 ?
Zn2 Sb1 Zn3 109(6) . 4_545 ?
Zn2 Sb1 Zn3 109(6) 5 3_665 ?
Zn2 Sb1 Zn4 66(6) . 25_655 ?
Zn2 Sb1 Zn4 122(6) 5 25_655 ?
Zn2 Sb1 Zn4 66(6) 5 35_645 ?
Zn2 Sb1 Zn4 122(6) . 35_645 ?
Zn3 Sb1 Zn3 102.6(18) 30_445 3_665 ?
Zn3 Sb1 Zn3 49(3) 3_665 4_545 ?
Zn3 Sb1 Zn3 76(3) 30_445 4_545 ?
Zn3 Sb1 Zn3 76(3) 32 3_665 ?
Zn3 Sb1 Zn3 179(3) 30_445 32 ?
Zn3 Sb1 Zn3 102.6(18) 32 4_545 ?
Zn4 Sb1 Zn3 106(2) 35_645 32 ?
Zn4 Sb1 Zn3 75(2) 25_655 32 ?
Zn4 Sb1 Zn3 127(2) 25_655 3_665 ?
Zn4 Sb1 Zn3 75(2) 35_645 30_445 ?
Zn4 Sb1 Zn3 106(2) 25_655 30_445 ?
Zn4 Sb1 Zn3 175(2) 25_655 4_545 ?
Zn4 Sb1 Zn3 127(2) 35_645 4_545 ?
Zn4 Sb1 Zn3 175(2) 35_645 3_665 ?
Zn4 Sb1 Zn4 58(3) 25_655 35_645 ?
Zn1 Sb2 Zn1 116.81(6) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.81(6) . 3_665 ?
Zn1 Sb2 Zn1 116.81(6) . 2_655 ?
Zn2 Sb2 Zn2 96(7) . 3_665 ?
Zn2 Sb2 Zn2 96(7) 2_655 3_665 ?
Zn2 Sb2 Zn2 96(7) . 2_655 ?
Zn2 Sb2 Zn3 67(6) . 3_665 ?
Zn2 Sb2 Zn3 49(6) 2_655 2_655 ?
Zn2 Sb2 Zn3 49(6) . . ?
Zn2 Sb2 Zn3 135(5) 2_655 3_665 ?
Zn2 Sb2 Zn3 67(6) 3_665 2_655 ?
Zn2 Sb2 Zn3 49(6) 3_665 3_665 ?
Zn2 Sb2 Zn3 135(5) 3_665 . ?
Zn2 Sb2 Zn3 135(5) . 2_655 ?
Zn2 Sb2 Zn3 67(6) 2_655 . ?
Zn2 Sb2 Zn4 125(6) 2_655 . ?
Zn2 Sb2 Zn4 125(6) 3_665 2_655 ?
Zn2 Sb2 Zn4 60(6) 3_665 3_665 ?
Zn2 Sb2 Zn4 132(7) 2_655 3_665 ?
Zn2 Sb2 Zn4 125(6) . 3_665 ?
Zn2 Sb2 Zn4 132(7) . 2_655 ?
Zn2 Sb2 Zn4 60(6) 2_655 2_655 ?
Zn2 Sb2 Zn4 60(6) . . ?
Zn2 Sb2 Zn4 132(7) 3_665 . ?
Zn3 Sb2 Zn3 115.1(10) . 2_655 ?
Zn3 Sb2 Zn3 115.1(10) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.1(10) . 3_665 ?
Zn3 Sb2 Zn4 159(2) 2_655 . ?
Zn3 Sb2 Zn4 60(2) 3_665 3_665 ?
Zn3 Sb2 Zn4 83(2) 3_665 . ?
Zn3 Sb2 Zn4 60(2) . . ?
Zn3 Sb2 Zn4 83(2) . 2_655 ?
Zn3 Sb2 Zn4 159(2) . 3_665 ?
Zn3 Sb2 Zn4 159(2) 3_665 2_655 ?
Zn3 Sb2 Zn4 60(2) 2_655 2_655 ?
Zn3 Sb2 Zn4 83(2) 2_655 3_665 ?
Zn4 Sb2 Zn4 98.8(19) . 3_665 ?
Zn4 Sb2 Zn4 98.8(19) 2_655 3_665 ?
Zn4 Sb2 Zn4 98.8(19) . 2_655 ?
Sb1 Zn1 Sb1 107.13(14) 33_545 . ?
Sb1 Zn1 Sb1 120.60(15) 25_655 . ?
Sb1 Zn1 Sb1 98.57(13) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.6(2) 33_545 25_655 ?
Sb2 Zn1 Sb1 114.07(17) . 25_655 ?
Sb2 Zn1 Sb1 124.87(16) . 33_545 ?
Sb2 Zn1 Sb1 93.31(14) . . ?
Sb2 Zn1 Zn1 118.0(2) . 25_655 ?
Zn1 Zn1 Sb1 60.55(14) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.05(17) 25_655 . ?
Sb1 Zn2 Sb1 110(8) . 33_545 ?
Sb1 Zn2 Sb2 126(9) . 31_655 ?
Sb1 Zn2 Zn3 59(5) . 35_645 ?
Sb1 Zn2 Zn3 53(4) 33_545 35_645 ?
Sb1 Zn2 Zn3 64(6) . 3_665 ?
Sb1 Zn2 Zn4 74(6) . . ?
Sb1 Zn2 Zn4 61(5) . 25_655 ?
Sb2 Zn2 Sb1 131(10) . 33_545 ?
Sb2 Zn2 Sb1 85(6) 31_655 33_545 ?
Sb2 Zn2 Sb1 116(9) . . ?
Sb2 Zn2 Sb2 80(7) . 31_655 ?
Sb2 Zn2 Zn3 62(6) . 3_665 ?
Sb2 Zn2 Zn3 175(10) . 35_645 ?
Sb2 Zn2 Zn3 103(6) 31_655 35_645 ?
Sb2 Zn2 Zn4 134(9) . 25_655 ?
Sb2 Zn2 Zn4 69(6) . . ?
Zn2 Zn2 Sb1 53(9) 33_545 33_545 ?
Zn2 Zn2 Sb1 120(10) 32 33_545 ?
Zn2 Zn2 Sb1 80(10) 32 . ?
Zn2 Zn2 Sb1 161(10) 33_545 . ?
Zn2 Zn2 Sb2 82(5) 32 . ?
Zn2 Zn2 Sb2 50(6) 32 31_655 ?
Zn2 Zn2 Sb2 50(6) 33_545 31_655 ?
Zn2 Zn2 Sb2 82(5) 33_545 . ?
Zn2 Zn2 Zn2 99(10) 32 33_545 ?
Zn2 Zn2 Zn3 41(6) 32 3_665 ?
Zn2 Zn2 Zn3 97(10) 32 35_645 ?
Zn2 Zn2 Zn3 127(7) 33_545 3_665 ?
Zn2 Zn2 Zn3 102(10) 33_545 35_645 ?
Zn2 Zn2 Zn4 110(10) 33_545 25_655 ?
Zn2 Zn2 Zn4 127(10) 32 . ?
Zn2 Zn2 Zn4 119(10) 33_545 . ?
Zn2 Zn2 Zn4 134(10) 32 25_655 ?
Zn3 Zn2 Sb1 137(10) . . ?
Zn3 Zn2 Sb1 65(7) 32 33_545 ?
Zn3 Zn2 Sb1 63(7) . 33_545 ?
Zn3 Zn2 Sb1 79(9) 32 . ?
Zn3 Zn2 Sb1 160(9) 3_665 33_545 ?
Zn3 Zn2 Sb2 74(7) . . ?
Zn3 Zn2 Sb2 60(7) 32 31_655 ?
Zn3 Zn2 Sb2 97(9) . 31_655 ?
Zn3 Zn2 Sb2 137(10) 32 . ?
Zn3 Zn2 Sb2 84(7) 3_665 31_655 ?
Zn3 Zn2 Zn2 84(10) 32 33_545 ?
Zn3 Zn2 Zn2 142(9) . 32 ?
Zn3 Zn2 Zn2 60(10) 32 32 ?
Zn3 Zn2 Zn2 49(7) . 33_545 ?
Zn3 Zn2 Zn3 96(10) 32 3_665 ?
Zn3 Zn2 Zn3 109(9) . 35_645 ?
Zn3 Zn2 Zn3 114(8) 3_665 35_645 ?
Zn3 Zn2 Zn3 45(6) 32 35_645 ?
Zn3 Zn2 Zn3 124(10) 32 . ?
Zn3 Zn2 Zn3 135(10) . 3_665 ?
Zn3 Zn2 Zn4 82(9) . 25_655 ?
Zn3 Zn2 Zn4 150(10) 32 . ?
Zn3 Zn2 Zn4 71(7) . . ?
Zn3 Zn2 Zn4 89(9) 32 25_655 ?
Zn3 Zn2 Zn4 123(9) 3_665 25_655 ?
Zn4 Zn2 Sb1 61(5) 25_655 33_545 ?
Zn4 Zn2 Sb1 113(9) . 33_545 ?
Zn4 Zn2 Sb2 149(9) . 31_655 ?
Zn4 Zn2 Sb2 142(8) 25_655 31_655 ?
Zn4 Zn2 Zn3 85(7) . 3_665 ?
Zn4 Zn2 Zn3 108(8) . 35_645 ?
Zn4 Zn2 Zn3 44(4) 25_655 35_645 ?
Zn4 Zn2 Zn4 67(6) . 25_655 ?
Sb1 Zn3 Sb1 98(2) 33_545 25_655 ?
Sb1 Zn3 Sb1 106(2) 2_655 25_655 ?
Sb1 Zn3 Sb1 109(2) 33_545 2_655 ?
Sb1 Zn3 Zn2 48(5) 25_655 29_655 ?
Sb1 Zn3 Zn2 60(5) 2_655 29_655 ?
Sb1 Zn3 Zn2 101(5) 33_545 29_655 ?
Sb2 Zn3 Sb1 116(2) . 25_655 ?
Sb2 Zn3 Sb1 129(3) . 33_545 ?
Sb2 Zn3 Sb1 97(2) . 2_655 ?
Sb2 Zn3 Zn2 131(5) . 29_655 ?
Sb2 Zn3 Zn2 51(5) . 2_655 ?
Sb2 Zn3 Zn4 63(2) . . ?
Zn2 Zn3 Sb1 79(8) 33_545 2_655 ?
Zn2 Zn3 Sb1 158(8) 33_545 25_655 ?
Zn2 Zn3 Sb1 145(5) 2_655 25_655 ?
Zn2 Zn3 Sb1 76(7) . 33_545 ?
Zn2 Zn3 Sb1 115(5) 2_655 33_545 ?
Zn2 Zn3 Sb1 53(5) 2_655 2_655 ?
Zn2 Zn3 Sb1 61(8) 33_545 33_545 ?
Zn2 Zn3 Sb1 142(8) . 2_655 ?
Zn2 Zn3 Sb1 110(7) . 25_655 ?
Zn2 Zn3 Sb2 58(7) . . ?
Zn2 Zn3 Sb2 83(8) 33_545 . ?
Zn2 Zn3 Zn2 111(6) 2_655 29_655 ?
Zn2 Zn3 Zn2 90(10) . 2_655 ?
Zn2 Zn3 Zn2 157(10) . 29_655 ?
Zn2 Zn3 Zn2 55(10) 33_545 2_655 ?
Zn2 Zn3 Zn2 128(9) 33_545 29_655 ?
Zn2 Zn3 Zn2 71(10) 33_545 . ?
Zn2 Zn3 Zn3 142(7) . 6_765 ?
Zn2 Zn3 Zn3 101(8) 33_545 6_765 ?
Zn2 Zn3 Zn4 63(7) . . ?
Zn2 Zn3 Zn4 118(7) . 17_554 ?
Zn2 Zn3 Zn4 132(9) 33_545 . ?
Zn2 Zn3 Zn4 138(9) 33_545 17_554 ?
Zn2 Zn3 Zn4 112(6) 2_655 . ?
Zn3 Zn3 Sb1 65.6(15) 6_765 2_655 ?
Zn3 Zn3 Sb1 68(2) 6_765 33_545 ?
Zn3 Zn3 Sb1 64(2) 6_765 25_655 ?
Zn3 Zn3 Sb2 161(3) 6_765 . ?
Zn3 Zn3 Zn2 116(5) 6_765 2_655 ?
Zn3 Zn3 Zn2 34(4) 6_765 29_655 ?
Zn3 Zn3 Zn4 94(4) 6_765 17_554 ?
Zn3 Zn3 Zn4 122(4) 6_765 . ?
Zn4 Zn3 Sb1 134(3) . 2_655 ?
Zn4 Zn3 Sb1 58(2) . 25_655 ?
Zn4 Zn3 Sb1 116(3) . 33_545 ?
Zn4 Zn3 Sb1 158(4) 17_554 33_545 ?
Zn4 Zn3 Sb1 71(3) 17_554 2_655 ?
Zn4 Zn3 Sb1 62(2) 17_554 25_655 ?
Zn4 Zn3 Sb2 72(3) 17_554 . ?
Zn4 Zn3 Zn2 83(5) 17_554 2_655 ?
Zn4 Zn3 Zn2 100(5) . 29_655 ?
Zn4 Zn3 Zn2 60(5) 17_554 29_655 ?
Zn4 Zn3 Zn4 63(4) 17_554 . ?
Sb1 Zn4 Sb1 105(2) 25_655 15_654 ?
Sb1 Zn4 Sb1 118(3) 25_655 . ?
Sb1 Zn4 Sb1 90(2) 15_654 . ?
Sb1 Zn4 Sb2 116(3) 25_655 . ?
Sb1 Zn4 Sb2 113(3) 25_655 16_544 ?
Sb1 Zn4 Zn2 53(5) 25_655 25_655 ?
Sb1 Zn4 Zn3 63(2) 25_655 . ?
Sb1 Zn4 Zn4 64(3) 25_655 25_655 ?
Sb2 Zn4 Sb1 87.2(19) 16_544 15_654 ?
Sb2 Zn4 Sb1 135(3) . 15_654 ?
Sb2 Zn4 Sb1 128(3) 16_544 . ?
Sb2 Zn4 Sb1 88(2) . . ?
Sb2 Zn4 Sb2 60.9(16) . 16_544 ?
Sb2 Zn4 Zn2 161(5) . 25_655 ?
Sb2 Zn4 Zn4 111(3) . 25_655 ?
Sb2 Zn4 Zn4 170(5) 16_544 25_655 ?
Zn2 Zn4 Sb1 51(6) . . ?
Zn2 Zn4 Sb1 62(5) 25_655 15_654 ?
Zn2 Zn4 Sb1 100(6) . 25_655 ?
Zn2 Zn4 Sb1 87(5) 25_655 . ?
Zn2 Zn4 Sb1 140(6) . 15_654 ?
Zn2 Zn4 Sb2 112(6) . 16_544 ?
Zn2 Zn4 Sb2 51(5) . . ?
Zn2 Zn4 Sb2 134(5) 25_655 16_544 ?
Zn2 Zn4 Zn2 113(6) . 25_655 ?
Zn2 Zn4 Zn3 46(6) . . ?
Zn2 Zn4 Zn4 53(5) 25_655 25_655 ?
Zn2 Zn4 Zn4 91(6) . 17_554 ?
Zn2 Zn4 Zn4 61(6) . 25_655 ?
Zn3 Zn4 Sb1 69(3) 17_554 25_655 ?
Zn3 Zn4 Sb1 151(4) 17_554 . ?
Zn3 Zn4 Sb1 168(4) . 15_654 ?
Zn3 Zn4 Sb1 93(3) . . ?
Zn3 Zn4 Sb1 62(2) 17_554 15_654 ?
Zn3 Zn4 Sb2 100(3) . 16_544 ?
Zn3 Zn4 Sb2 59(3) 17_554 16_544 ?
Zn3 Zn4 Sb2 115(4) 17_554 . ?
Zn3 Zn4 Sb2 57(2) . . ?
Zn3 Zn4 Zn2 76(5) 17_554 25_655 ?
Zn3 Zn4 Zn2 106(6) . 25_655 ?
Zn3 Zn4 Zn2 158(7) 17_554 . ?
Zn3 Zn4 Zn3 114(4) 17_554 . ?
Zn3 Zn4 Zn4 125(5) 17_554 25_655 ?
Zn3 Zn4 Zn4 70(3) . 25_655 ?
Zn3 Zn4 Zn4 67(4) 17_554 17_554 ?
Zn4 Zn4 Sb1 142(4) 17_554 . ?
Zn4 Zn4 Sb1 103(4) 25_655 15_654 ?
Zn4 Zn4 Sb1 67(3) 18_654 . ?
Zn4 Zn4 Sb1 69(3) 18_654 15_654 ?
Zn4 Zn4 Sb1 60.9(17) 17_554 25_655 ?
Zn4 Zn4 Sb1 128(4) 17_554 15_654 ?
Zn4 Zn4 Sb1 54(3) 25_655 . ?
Zn4 Zn4 Sb1 173(5) 18_654 25_655 ?
Zn4 Zn4 Sb2 64(2) 17_554 . ?
Zn4 Zn4 Sb2 69(2) 18_654 . ?
Zn4 Zn4 Sb2 60(2) 17_554 16_544 ?
Zn4 Zn4 Sb2 64(2) 18_654 16_544 ?
Zn4 Zn4 Zn2 87(7) 18_654 . ?
Zn4 Zn4 Zn2 125(5) 18_654 25_655 ?
Zn4 Zn4 Zn2 111(5) 17_554 25_655 ?
Zn4 Zn4 Zn3 123(4) 18_654 . ?
Zn4 Zn4 Zn3 51(3) 17_554 . ?
Zn4 Zn4 Zn3 104(5) 18_654 17_554 ?
Zn4 Zn4 Zn4 111(4) 17_554 25_655 ?
Zn4 Zn4 Zn4 120(5) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.4(9) 18_654 17_554 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P6
_database_code_depnum_ccdc_archive 'CCDC 1486296'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.0867(14)
_cell_length_b                   12.0867(14)
_cell_length_c                   12.3073(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1557.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    683
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1970000(30000)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      4.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.324
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1246 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.7804. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3576
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.984
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                279
_reflns_number_total             394
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.470
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.580
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         394
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64291(12) 0.0000 0.2500 0.0151(4) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19716(11) 0.0148(5) Uani 1 3 d S T P . .
Zn1 Zn 0.83192(19) 0.25432(19) 0.23641(16) 0.0233(7) Uani 0.915(8) 1 d . . . A
1
Zn2 Zn 0.795(10) 0.245(9) 0.294(9) 0.031(5) Uiso 0.021(5) 1 d . . . A 2
Zn3 Zn 0.902(3) 0.392(3) 0.245(2) 0.031(5) Uiso 0.064(4) 1 d . . . A 2
Zn4 Zn 0.775(3) 0.199(3) 0.087(2) 0.031(5) Uiso 0.068(3) 1 d . . . A 2


_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 Zn1 2.692(2) 32 ?
Sb1 Zn1 2.692(2) 30_445 ?
Sb1 Zn2 2.44(9) 32 ?
Sb1 Zn2 2.44(9) 30_445 ?
Sb1 Zn2 2.65(9) . ?
Sb1 Zn2 2.65(9) 5 ?
Sb1 Zn3 2.68(3) 32 ?
Sb1 Zn3 2.64(3) 3_665 ?
Sb1 Zn3 2.64(3) 4_545 ?
Sb1 Zn3 2.68(3) 30_445 ?
Sb1 Zn4 2.61(3) 35_645 ?
Sb1 Zn4 2.61(3) 25_655 ?
Sb2 Sb2 2.802(3) 16_544 ?
Sb2 Zn1 2.654(2) . ?
Sb2 Zn1 2.654(2) 2_655 ?
Sb2 Zn1 2.654(2) 3_665 ?
Sb2 Zn2 2.57(9) 3_665 ?
Sb2 Zn2 2.57(9) 2_655 ?
Sb2 Zn2 2.57(9) . ?
Sb2 Zn3 2.63(3) . ?
Sb2 Zn3 2.63(3) 3_665 ?
Sb2 Zn3 2.63(3) 2_655 ?
Sb2 Zn4 2.89(3) . ?
Sb2 Zn4 2.89(3) 2_655 ?
Zn1 Sb1 2.692(2) 33_545 ?
Zn1 Sb1 2.761(2) 25_655 ?
Zn1 Zn1 2.740(4) 25_655 ?
Zn2 Sb1 2.44(9) 33_545 ?
Zn2 Sb2 3.13(11) 31_655 ?
Zn2 Zn2 2.47(13) 33_545 ?
Zn2 Zn2 2.47(13) 32 ?
Zn2 Zn3 1.70(11) . ?
Zn2 Zn3 1.84(11) 32 ?
Zn2 Zn3 2.84(10) 35_645 ?
Zn2 Zn4 2.60(11) . ?
Zn2 Zn4 2.25(11) 25_655 ?
Zn3 Sb1 2.68(3) 33_545 ?
Zn3 Sb1 2.77(3) 25_655 ?
Zn3 Sb1 2.64(3) 2_655 ?
Zn3 Zn2 1.84(11) 33_545 ?
Zn3 Zn2 2.84(10) 29_655 ?
Zn3 Zn3 2.05(7) 6_765 ?
Zn3 Zn4 2.21(4) 17_554 ?
Zn3 Zn4 3.06(4) 25_655 ?
Zn3 Zn4 2.84(4) . ?
Zn3 Zn4 3.04(4) 9_665 ?
Zn4 Sb1 2.78(3) 15_654 ?
Zn4 Sb1 2.61(3) 25_655 ?
Zn4 Sb2 2.93(3) 16_544 ?
Zn4 Zn2 2.25(11) 25_655 ?
Zn4 Zn3 2.21(4) 17_554 ?
Zn4 Zn4 2.27(6) 18_654 ?
Zn4 Zn4 2.75(5) 25_655 ?
Zn4 Zn4 2.82(6) 17_554 ?

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
Zn1 Sb1 Zn1 126.76(11) 32 30_445 ?
Zn2 Sb1 Zn2 58(4) 30_445 5 ?
Zn2 Sb1 Zn2 105(5) 32 30_445 ?
Zn2 Sb1 Zn2 58(4) 32 . ?
Zn2 Sb1 Zn2 165(4) 5 . ?
Zn2 Sb1 Zn2 134(3) 32 5 ?
Zn2 Sb1 Zn2 134(2) 30_445 . ?
Zn2 Sb1 Zn3 42(3) 32 3_665 ?
Zn2 Sb1 Zn3 144(3) 30_445 32 ?
Zn2 Sb1 Zn3 139(2) . 30_445 ?
Zn2 Sb1 Zn3 68(2) 30_445 3_665 ?
Zn2 Sb1 Zn3 41(2) . 32 ?
Zn2 Sb1 Zn3 68(2) 32 4_545 ?
Zn2 Sb1 Zn3 39(3) 32 32 ?
Zn2 Sb1 Zn3 42(3) 30_445 4_545 ?
Zn2 Sb1 Zn3 139(2) 5 32 ?
Zn2 Sb1 Zn3 39(3) 30_445 30_445 ?
Zn2 Sb1 Zn3 41(2) 5 30_445 ?
Zn2 Sb1 Zn3 144(3) 32 30_445 ?
Zn2 Sb1 Zn4 141(3) 30_445 25_655 ?
Zn2 Sb1 Zn4 104(2) 32 25_655 ?
Zn2 Sb1 Zn4 141(3) 32 35_645 ?
Zn2 Sb1 Zn4 104(2) 30_445 35_645 ?
Zn3 Sb1 Zn2 76(2) 4_545 5 ?
Zn3 Sb1 Zn2 76(2) 3_665 . ?
Zn3 Sb1 Zn2 120(2) 3_665 5 ?
Zn3 Sb1 Zn2 120(2) 4_545 . ?
Zn3 Sb1 Zn3 103.8(9) 3_665 30_445 ?
Zn3 Sb1 Zn3 78.4(12) 3_665 32 ?
Zn3 Sb1 Zn3 78.4(12) 4_545 30_445 ?
Zn3 Sb1 Zn3 177.7(14) 30_445 32 ?
Zn3 Sb1 Zn3 103.8(9) 4_545 32 ?
Zn3 Sb1 Zn3 45.6(14) 4_545 3_665 ?
Zn4 Sb1 Zn2 114(2) 35_645 . ?
Zn4 Sb1 Zn2 51(2) 35_645 5 ?
Zn4 Sb1 Zn2 114(2) 25_655 5 ?
Zn4 Sb1 Zn2 51(2) 25_655 . ?
Zn4 Sb1 Zn3 70.3(9) 25_655 32 ?
Zn4 Sb1 Zn3 170.1(10) 35_645 3_665 ?
Zn4 Sb1 Zn3 170.1(10) 25_655 4_545 ?
Zn4 Sb1 Zn3 107.6(9) 35_645 32 ?
Zn4 Sb1 Zn3 124.5(10) 35_645 4_545 ?
Zn4 Sb1 Zn3 107.6(9) 25_655 30_445 ?
Zn4 Sb1 Zn3 124.5(10) 25_655 3_665 ?
Zn4 Sb1 Zn3 70.3(9) 35_645 30_445 ?
Zn4 Sb1 Zn4 65.4(13) 25_655 35_645 ?
Sb2 Sb2 Zn4 61.9(5) 16_544 . ?
Sb2 Sb2 Zn4 61.9(5) 16_544 2_655 ?
Zn1 Sb2 Sb2 100.49(5) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.49(5) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.49(5) . 16_544 ?
Zn1 Sb2 Zn1 116.76(3) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.76(3) . 2_655 ?
Zn1 Sb2 Zn1 116.76(3) . 3_665 ?
Zn2 Sb2 Sb2 118(3) 3_665 16_544 ?
Zn2 Sb2 Sb2 118(2) 2_655 16_544 ?
Zn2 Sb2 Sb2 118(2) . 16_544 ?
Zn2 Sb2 Zn2 100(3) . 2_655 ?
Zn2 Sb2 Zn2 100(3) 3_665 2_655 ?
Zn2 Sb2 Zn2 100(3) . 3_665 ?
Zn2 Sb2 Zn3 134(2) 3_665 . ?
Zn2 Sb2 Zn3 77(2) 3_665 2_655 ?
Zn2 Sb2 Zn3 38(2) 3_665 3_665 ?
Zn2 Sb2 Zn3 77(2) 2_655 . ?
Zn2 Sb2 Zn3 134(2) 2_655 3_665 ?
Zn2 Sb2 Zn3 38(2) 2_655 2_655 ?
Zn2 Sb2 Zn3 134(2) . 2_655 ?
Zn2 Sb2 Zn3 38(2) . . ?
Zn2 Sb2 Zn3 77(2) . 3_665 ?
Zn2 Sb2 Zn4 57(3) . . ?
Zn2 Sb2 Zn4 57(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 136(2) 3_665 2_655 ?
Zn2 Sb2 Zn4 119(2) 3_665 . ?
Zn2 Sb2 Zn4 119(2) . 2_655 ?
Zn2 Sb2 Zn4 136(2) 2_655 . ?
Zn3 Sb2 Sb2 102.9(6) 2_655 16_544 ?
Zn3 Sb2 Sb2 102.9(6) 3_665 16_544 ?
Zn3 Sb2 Sb2 102.9(6) . 16_544 ?
Zn3 Sb2 Zn3 115.1(4) . 2_655 ?
Zn3 Sb2 Zn3 115.1(4) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.1(4) . 3_665 ?
Zn3 Sb2 Zn4 81.2(9) 3_665 . ?
Zn3 Sb2 Zn4 160.9(9) 2_655 . ?
Zn3 Sb2 Zn4 61.6(9) 2_655 2_655 ?
Zn3 Sb2 Zn4 81.2(9) . 2_655 ?
Zn3 Sb2 Zn4 160.9(9) 3_665 2_655 ?
Zn3 Sb2 Zn4 61.6(9) . . ?
Zn4 Sb2 Zn4 99.6(7) . 2_655 ?
Sb1 Zn1 Sb1 107.34(7) 33_545 . ?
Sb1 Zn1 Sb1 120.60(7) 25_655 . ?
Sb1 Zn1 Sb1 98.54(6) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.81(10) 33_545 25_655 ?
Sb2 Zn1 Sb1 93.37(7) . . ?
Sb2 Zn1 Sb1 124.87(8) . 33_545 ?
Sb2 Zn1 Sb1 113.85(8) . 25_655 ?
Sb2 Zn1 Zn1 117.83(11) . 25_655 ?
Zn1 Zn1 Sb1 60.14(8) 25_655 . ?
Zn1 Zn1 Sb1 60.47(8) 25_655 25_655 ?
Sb1 Zn2 Sb1 119(4) 33_545 . ?
Sb1 Zn2 Sb2 110(4) . 31_655 ?
Sb1 Zn2 Sb2 89(3) 33_545 31_655 ?
Sb1 Zn2 Sb2 142(4) 33_545 . ?
Sb1 Zn2 Zn2 65(4) 33_545 33_545 ?
Sb1 Zn2 Zn2 117(7) 33_545 32 ?
Sb1 Zn2 Zn3 59(2) 33_545 35_645 ?
Sb1 Zn2 Zn3 61(2) . 35_645 ?
Sb1 Zn2 Zn4 130(5) 33_545 . ?
Sb2 Zn2 Sb1 98(3) . . ?
Sb2 Zn2 Sb2 71(2) . 31_655 ?
Sb2 Zn2 Zn3 155(4) . 35_645 ?
Sb2 Zn2 Zn4 68(2) . . ?
Zn2 Zn2 Sb1 163(6) 33_545 . ?
Zn2 Zn2 Sb1 57(3) 32 . ?
Zn2 Zn2 Sb2 76.9(18) 33_545 . ?
Zn2 Zn2 Sb2 53(3) 32 31_655 ?
Zn2 Zn2 Sb2 76.9(18) 32 . ?
Zn2 Zn2 Sb2 53(3) 33_545 31_655 ?
Zn2 Zn2 Zn2 106(5) 33_545 32 ?
Zn2 Zn2 Zn3 119(6) 33_545 35_645 ?
Zn2 Zn2 Zn3 79(5) 32 35_645 ?
Zn2 Zn2 Zn4 107(5) 32 . ?
Zn2 Zn2 Zn4 124(6) 33_545 . ?
Zn3 Zn2 Sb1 78(4) . 33_545 ?
Zn3 Zn2 Sb1 147(6) . . ?
Zn3 Zn2 Sb1 70(3) 32 . ?
Zn3 Zn2 Sb1 75(3) 32 33_545 ?
Zn3 Zn2 Sb2 73(3) . . ?
Zn3 Zn2 Sb2 57(3) 32 31_655 ?
Zn3 Zn2 Sb2 116(5) 32 . ?
Zn3 Zn2 Sb2 98(4) . 31_655 ?
Zn3 Zn2 Sb2 101(3) 35_645 31_655 ?
Zn3 Zn2 Zn2 144(4) . 32 ?
Zn3 Zn2 Zn2 44(5) 32 32 ?
Zn3 Zn2 Zn2 48(3) . 33_545 ?
Zn3 Zn2 Zn2 97(6) 32 33_545 ?
Zn3 Zn2 Zn3 143(6) . 32 ?
Zn3 Zn2 Zn3 133(5) . 35_645 ?
Zn3 Zn2 Zn3 46(3) 32 35_645 ?
Zn3 Zn2 Zn4 79(4) . . ?
Zn3 Zn2 Zn4 100(5) . 25_655 ?
Zn3 Zn2 Zn4 138(5) 32 . ?
Zn3 Zn2 Zn4 95(4) 32 25_655 ?
Zn4 Zn2 Sb1 68(2) . . ?
Zn4 Zn2 Sb1 72(3) 25_655 33_545 ?
Zn4 Zn2 Sb1 64(2) 25_655 . ?
Zn4 Zn2 Sb2 138(3) . 31_655 ?
Zn4 Zn2 Sb2 136(5) 25_655 . ?
Zn4 Zn2 Sb2 151(4) 25_655 31_655 ?
Zn4 Zn2 Zn2 131(5) 25_655 33_545 ?
Zn4 Zn2 Zn2 115(5) 25_655 32 ?
Zn4 Zn2 Zn3 50(2) 25_655 35_645 ?
Zn4 Zn2 Zn3 111(4) . 35_645 ?
Zn4 Zn2 Zn4 69(3) 25_655 . ?
Sb1 Zn3 Sb1 111.7(11) 2_655 33_545 ?
Sb1 Zn3 Sb1 108.7(10) 2_655 25_655 ?
Sb1 Zn3 Sb1 98.7(11) 33_545 25_655 ?
Sb1 Zn3 Zn2 56(2) 25_655 29_655 ?
Sb1 Zn3 Zn2 53(2) 2_655 29_655 ?
Sb1 Zn3 Zn2 111(3) 33_545 29_655 ?
Sb1 Zn3 Zn4 135.1(13) 2_655 . ?
Sb1 Zn3 Zn4 111.1(12) 25_655 9_665 ?
Sb1 Zn3 Zn4 57.6(8) 33_545 25_655 ?
Sb1 Zn3 Zn4 112.2(13) 33_545 . ?
Sb1 Zn3 Zn4 159.2(14) 2_655 25_655 ?
Sb1 Zn3 Zn4 58.0(8) 2_655 9_665 ?
Sb1 Zn3 Zn4 59.9(8) 25_655 25_655 ?
Sb1 Zn3 Zn4 53.8(8) 33_545 9_665 ?
Sb1 Zn3 Zn4 55.4(8) 25_655 . ?
Sb2 Zn3 Sb1 114.2(10) . 25_655 ?
Sb2 Zn3 Sb1 96.9(11) . 2_655 ?
Sb2 Zn3 Sb1 126.4(12) . 33_545 ?
Sb2 Zn3 Zn2 123(3) . 29_655 ?
Sb2 Zn3 Zn4 103.7(11) . 25_655 ?
Sb2 Zn3 Zn4 63.6(9) . . ?
Sb2 Zn3 Zn4 133.5(13) . 9_665 ?
Zn2 Zn3 Sb1 159(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 149(4) . 2_655 ?
Zn2 Zn3 Sb1 63(3) . 33_545 ?
Zn2 Zn3 Sb1 102(4) . 25_655 ?
Zn2 Zn3 Sb1 69(3) 33_545 33_545 ?
Zn2 Zn3 Sb1 63(3) 33_545 2_655 ?
Zn2 Zn3 Sb2 69(3) . . ?
Zn2 Zn3 Sb2 87(3) 33_545 . ?
Zn2 Zn3 Zn2 88(5) . 33_545 ?
Zn2 Zn3 Zn2 110(4) 33_545 29_655 ?
Zn2 Zn3 Zn2 158(4) . 29_655 ?
Zn2 Zn3 Zn3 93(4) 33_545 6_765 ?
Zn2 Zn3 Zn3 130(4) . 6_765 ?
Zn2 Zn3 Zn4 145(4) 33_545 . ?
Zn2 Zn3 Zn4 112(2) 29_655 25_655 ?
Zn2 Zn3 Zn4 47(3) 33_545 9_665 ?
Zn2 Zn3 Zn4 64(4) . . ?
Zn2 Zn3 Zn4 126(3) 33_545 17_554 ?
Zn2 Zn3 Zn4 47(4) . 25_655 ?
Zn2 Zn3 Zn4 120(3) 33_545 25_655 ?
Zn2 Zn3 Zn4 76(2) 29_655 9_665 ?
Zn2 Zn3 Zn4 128(4) . 17_554 ?
Zn2 Zn3 Zn4 111(4) . 9_665 ?
Zn3 Zn3 Sb1 65.4(12) 6_765 25_655 ?
Zn3 Zn3 Sb1 67.2(7) 6_765 2_655 ?
Zn3 Zn3 Sb1 70.4(13) 6_765 33_545 ?
Zn3 Zn3 Sb2 161.5(13) 6_765 . ?
Zn3 Zn3 Zn2 40(2) 6_765 29_655 ?
Zn3 Zn3 Zn4 120.6(16) 6_765 . ?
Zn3 Zn3 Zn4 46.5(13) 6_765 9_665 ?
Zn3 Zn3 Zn4 91.1(18) 6_765 17_554 ?
Zn3 Zn3 Zn4 92.1(8) 6_765 25_655 ?
Zn4 Zn3 Sb1 61.9(10) 17_554 25_655 ?
Zn4 Zn3 Sb1 69.3(12) 17_554 2_655 ?
Zn4 Zn3 Sb1 158.1(17) 17_554 33_545 ?
Zn4 Zn3 Sb2 73.8(12) 17_554 . ?
Zn4 Zn3 Zn2 102(2) . 29_655 ?
Zn4 Zn3 Zn2 51(3) 17_554 29_655 ?
Zn4 Zn3 Zn4 161.4(15) . 9_665 ?
Zn4 Zn3 Zn4 113.6(15) 17_554 25_655 ?
Zn4 Zn3 Zn4 55.5(11) . 25_655 ?
Zn4 Zn3 Zn4 121.0(16) 17_554 9_665 ?
Zn4 Zn3 Zn4 66.6(14) 17_554 . ?
Zn4 Zn3 Zn4 107.7(11) 9_665 25_655 ?
Sb1 Zn4 Sb1 109.5(9) 25_655 15_654 ?
Sb1 Zn4 Sb1 120.6(10) 25_655 . ?
Sb1 Zn4 Sb1 92.9(9) 15_654 . ?
Sb1 Zn4 Sb2 125.7(10) . 16_544 ?
Sb1 Zn4 Sb2 87.5(7) 15_654 16_544 ?
Sb1 Zn4 Sb2 133.2(10) 15_654 . ?
Sb1 Zn4 Sb2 110.0(10) 25_655 16_544 ?
Sb1 Zn4 Sb2 111.2(10) 25_655 . ?
Sb1 Zn4 Zn3 170.5(13) 15_654 . ?
Sb1 Zn4 Zn3 61.0(9) 25_655 . ?
Sb1 Zn4 Zn4 66.0(11) 25_655 25_655 ?
Sb1 Zn4 Zn4 129.6(15) 15_654 17_554 ?
Sb1 Zn4 Zn4 57.3(7) 25_655 17_554 ?
Sb2 Zn4 Sb1 85.6(7) . . ?
Sb2 Zn4 Sb2 57.6(5) . 16_544 ?
Zn2 Zn4 Sb1 150(3) . 15_654 ?
Zn2 Zn4 Sb1 66(3) 25_655 25_655 ?
Zn2 Zn4 Sb1 86(3) 25_655 . ?
Zn2 Zn4 Sb1 86(2) . 25_655 ?
Zn2 Zn4 Sb1 57(2) . . ?
Zn2 Zn4 Sb1 57(2) 25_655 15_654 ?
Zn2 Zn4 Sb2 56(2) . . ?
Zn2 Zn4 Sb2 112(2) . 16_544 ?
Zn2 Zn4 Sb2 167(3) 25_655 . ?
Zn2 Zn4 Sb2 135(3) 25_655 16_544 ?
Zn2 Zn4 Zn2 111(3) 25_655 . ?
Zn2 Zn4 Zn3 36(2) . . ?
Zn2 Zn4 Zn3 116(3) 25_655 . ?
Zn2 Zn4 Zn4 62(3) 25_655 25_655 ?
Zn2 Zn4 Zn4 50(2) . 25_655 ?
Zn2 Zn4 Zn4 81(2) . 17_554 ?
Zn2 Zn4 Zn4 120(3) 25_655 17_554 ?
Zn2 Zn4 Zn4 116(3) 25_655 18_654 ?
Zn3 Zn4 Sb1 155.5(15) 17_554 . ?
Zn3 Zn4 Sb1 69.7(12) 17_554 25_655 ?
Zn3 Zn4 Sb1 93.1(10) . . ?
Zn3 Zn4 Sb1 62.7(10) 17_554 15_654 ?
Zn3 Zn4 Sb2 95.1(11) . 16_544 ?
Zn3 Zn4 Sb2 54.7(8) . . ?
Zn3 Zn4 Sb2 112.4(14) 17_554 . ?
Zn3 Zn4 Sb2 59.7(10) 17_554 16_544 ?
Zn3 Zn4 Zn2 147(3) 17_554 . ?
Zn3 Zn4 Zn2 79(3) 17_554 25_655 ?
Zn3 Zn4 Zn3 110.8(14) 17_554 . ?
Zn3 Zn4 Zn4 129.6(19) 17_554 25_655 ?
Zn3 Zn4 Zn4 67.4(14) 17_554 17_554 ?
Zn3 Zn4 Zn4 106.8(18) 17_554 18_654 ?
Zn4 Zn4 Sb1 63.3(10) 18_654 . ?
Zn4 Zn4 Sb1 111.7(16) 25_655 15_654 ?
Zn4 Zn4 Sb1 137.0(14) 17_554 . ?
Zn4 Zn4 Sb1 69.8(10) 18_654 15_654 ?
Zn4 Zn4 Sb1 54.6(10) 25_655 . ?
Zn4 Zn4 Sb1 176.0(15) 18_654 25_655 ?
Zn4 Zn4 Sb2 67.9(8) 18_654 . ?
Zn4 Zn4 Sb2 60.3(7) 17_554 16_544 ?
Zn4 Zn4 Sb2 160.8(17) 25_655 16_544 ?
Zn4 Zn4 Sb2 66.1(8) 18_654 16_544 ?
Zn4 Zn4 Sb2 61.7(7) 17_554 . ?
Zn4 Zn4 Sb2 105.2(13) 25_655 . ?
Zn4 Zn4 Zn2 97(3) 18_654 . ?
Zn4 Zn4 Zn3 119.6(15) 18_654 . ?
Zn4 Zn4 Zn3 46.0(10) 17_554 . ?
Zn4 Zn4 Zn3 66.3(13) 25_655 . ?
Zn4 Zn4 Zn4 118.0(19) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.90(13) 18_654 17_554 ?
Zn4 Zn4 Zn4 105.3(16) 25_655 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 146(6) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 94(2) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -33(10) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -126(10) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 -88(6) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb2 79(8) . . . . ?
Sb1 Zn2 Zn3 Sb2 -155(3) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn2 -47(16) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 166(8) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -67(5) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 79(14) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn3 26(5) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -101(9) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 -151(8) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 9(7) . . . . ?
Sb1 Zn2 Zn3 Zn4 135(3) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 157(3) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -25(3) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 31(12) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 69(3) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -57(8) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 -1(8) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -178.9(16) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 -111.5(16) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 155(3) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 67(7) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 87(3) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb2 -67(2) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 167(11) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 88(2) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -126(11) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 20(4) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 113(4) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 -180(3) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -48(5) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -137(3) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 62(3) 31_655 . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -136(4) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 129.8(17) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -69.9(16) . . . . ?
Sb2 Zn2 Zn3 Zn4 -115(4) 31_655 . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 157(5) 31_655 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 -21(7) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 -146(12) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 161(4) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 67(5) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 121(13) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 32(17) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb2 -34(11) 32 . . . ?
Zn2 Zn2 Zn3 Sb2 -88(2) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn2 147(11) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 53(11) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 -160(3) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 146(10) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 93(3) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -170(15) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 137(5) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -82(14) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -135(6) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -157(3) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 -104(12) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 95(12) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 42(2) 33_545 . . 9_665 ?
Zn3 Zn2 Zn3 Sb1 -26(5) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 68(7) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 44(9) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -44(14) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -114(7) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 137(9) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb2 179(8) 35_645 . . . ?
Zn3 Zn2 Zn3 Sb2 -111(11) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 -24(12) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 123(16) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -93(9) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 53(19) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 69(12) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 0(10) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 131(5) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 43(5) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 113(11) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -159(7) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 179(11) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 109(7) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 -51(8) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 19(11) 32 . . 9_665 ?
Zn4 Zn2 Zn3 Sb1 -158(4) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 137(6) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -42(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 24(4) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -69(3) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -135(3) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb2 136(4) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 69.9(16) . . . . ?
Zn4 Zn2 Zn3 Zn2 -56(13) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 -137(5) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 157(3) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 10(15) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -110(4) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -44(6) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 66(3) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 -95(4) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 22(5) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -160.2(16) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 88(5) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -66(3) . . . 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P7
_database_code_depnum_ccdc_archive 'CCDC 1486297'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.0695(16)
_cell_length_b                   12.0695(16)
_cell_length_c                   12.2935(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1550.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    555
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       2450000(40000)
_cell_measurement_theta_max      20.386
_cell_measurement_theta_min      4.617
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.381
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.7146.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2741
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.549
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                248
_reflns_number_total             338
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.995
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         338
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64244(13) 0.0000 0.2500 0.0157(5) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19723(12) 0.0148(6) Uani 1 3 d S T P . .
Zn1 Zn 0.8320(3) 0.2542(2) 0.2360(3) 0.0228(10) Uani 0.914(12) 1 d . . . A 1
Zn2 Zn 0.799(14) 0.241(12) 0.286(15) 0.023(5) Uiso 0.018(9) 1 d . . . A 2
Zn3 Zn 0.905(3) 0.390(3) 0.243(2) 0.023(5) Uiso 0.067(4) 1 d . . . A 2
Zn4 Zn 0.773(3) 0.198(3) 0.0882(19) 0.023(5) Uiso 0.070(4) 1 d . . . A 2


_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 Zn1 2.689(3) 30_445 ?
Sb1 Zn1 2.689(3) 32 ?
Sb1 Zn2 2.45(12) 32 ?
Sb1 Zn2 2.45(13) 30_445 ?
Sb1 Zn2 2.59(12) 5 ?
Sb1 Zn2 2.59(12) . ?
Sb1 Zn3 2.67(3) 3_665 ?
Sb1 Zn3 2.66(3) 32 ?
Sb1 Zn3 2.66(3) 30_445 ?
Sb1 Zn3 2.67(3) 4_545 ?
Sb1 Zn4 2.63(3) 35_645 ?
Sb1 Zn4 2.63(3) 25_655 ?
Sb2 Sb2 2.800(3) 16_544 ?
Sb2 Zn1 2.651(2) . ?
Sb2 Zn1 2.651(2) 2_655 ?
Sb2 Zn1 2.651(2) 3_665 ?
Sb2 Zn2 2.61(12) 3_665 ?
Sb2 Zn2 2.61(12) 2_655 ?
Sb2 Zn2 2.61(12) . ?
Sb2 Zn3 2.66(3) 3_665 ?
Sb2 Zn3 2.66(3) 2_655 ?
Sb2 Zn3 2.66(3) . ?
Sb2 Zn4 2.86(3) . ?
Sb2 Zn4 2.86(3) 2_655 ?
Zn1 Sb1 2.689(3) 33_545 ?
Zn1 Sb1 2.757(4) 25_655 ?
Zn1 Zn1 2.729(5) 25_655 ?
Zn2 Sb1 2.45(12) 33_545 ?
Zn2 Zn2 2.6(2) 32 ?
Zn2 Zn2 2.6(2) 33_545 ?
Zn2 Zn3 2.0(2) 32 ?
Zn2 Zn3 1.69(16) . ?
Zn2 Zn3 2.79(14) 35_645 ?
Zn2 Zn4 2.15(15) 25_655 ?
Zn2 Zn4 2.48(18) . ?
Zn3 Sb1 2.72(3) 25_655 ?
Zn3 Sb1 2.66(3) 33_545 ?
Zn3 Sb1 2.67(3) 2_655 ?
Zn3 Zn2 2.0(2) 33_545 ?
Zn3 Zn2 2.79(14) 29_655 ?
Zn3 Zn3 2.00(6) 6_765 ?
Zn3 Zn4 3.09(4) 9_665 ?
Zn3 Zn4 2.23(4) 17_554 ?
Zn3 Zn4 3.01(4) 25_655 ?
Zn3 Zn4 2.80(4) . ?
Zn4 Sb1 2.79(3) 15_654 ?
Zn4 Sb1 2.63(3) 25_655 ?
Zn4 Sb2 2.92(3) 16_544 ?
Zn4 Zn2 2.15(15) 25_655 ?
Zn4 Zn3 2.23(4) 17_554 ?
Zn4 Zn4 2.22(6) 18_654 ?
Zn4 Zn4 2.75(5) 25_655 ?
Zn4 Zn4 2.83(6) 17_554 ?

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
Zn1 Sb1 Zn1 127.05(15) 32 30_445 ?
Zn2 Sb1 Zn2 106(8) 32 30_445 ?
Zn2 Sb1 Zn2 63(6) 32 . ?
Zn2 Sb1 Zn2 131(4) 30_445 . ?
Zn2 Sb1 Zn2 131(4) 32 5 ?
Zn2 Sb1 Zn2 63(6) 30_445 5 ?
Zn2 Sb1 Zn2 160(6) 5 . ?
Zn2 Sb1 Zn3 45(5) 30_445 4_545 ?
Zn2 Sb1 Zn3 121(3) . 4_545 ?
Zn2 Sb1 Zn3 121(3) 5 3_665 ?
Zn2 Sb1 Zn3 136(4) 5 32 ?
Zn2 Sb1 Zn3 45(5) 32 3_665 ?
Zn2 Sb1 Zn3 66(3) 32 4_545 ?
Zn2 Sb1 Zn3 144(4) 32 30_445 ?
Zn2 Sb1 Zn3 79(3) 5 4_545 ?
Zn2 Sb1 Zn3 38(4) 30_445 30_445 ?
Zn2 Sb1 Zn3 44(4) . 32 ?
Zn2 Sb1 Zn3 44(4) 5 30_445 ?
Zn2 Sb1 Zn3 66(3) 30_445 3_665 ?
Zn2 Sb1 Zn3 136(4) . 30_445 ?
Zn2 Sb1 Zn3 79(3) . 3_665 ?
Zn2 Sb1 Zn3 38(4) 32 32 ?
Zn2 Sb1 Zn3 144(4) 30_445 32 ?
Zn2 Sb1 Zn4 49(4) 5 35_645 ?
Zn2 Sb1 Zn4 112(3) 5 25_655 ?
Zn2 Sb1 Zn4 138(5) 32 35_645 ?
Zn2 Sb1 Zn4 112(3) . 35_645 ?
Zn2 Sb1 Zn4 106(3) 30_445 35_645 ?
Zn2 Sb1 Zn4 106(3) 32 25_655 ?
Zn2 Sb1 Zn4 138(5) 30_445 25_655 ?
Zn2 Sb1 Zn4 49(4) . 25_655 ?
Zn3 Sb1 Zn3 102.5(8) 32 4_545 ?
Zn3 Sb1 Zn3 177.5(13) 30_445 32 ?
Zn3 Sb1 Zn3 102.5(8) 30_445 3_665 ?
Zn3 Sb1 Zn3 79.8(11) 32 3_665 ?
Zn3 Sb1 Zn3 44.1(13) 4_545 3_665 ?
Zn3 Sb1 Zn3 79.8(11) 30_445 4_545 ?
Zn4 Sb1 Zn3 106.5(8) 35_645 32 ?
Zn4 Sb1 Zn3 71.3(9) 35_645 30_445 ?
Zn4 Sb1 Zn3 106.5(8) 25_655 30_445 ?
Zn4 Sb1 Zn3 125.5(9) 25_655 3_665 ?
Zn4 Sb1 Zn3 71.3(9) 25_655 32 ?
Zn4 Sb1 Zn3 169.5(9) 35_645 3_665 ?
Zn4 Sb1 Zn3 169.5(9) 25_655 4_545 ?
Zn4 Sb1 Zn3 125.5(9) 35_645 4_545 ?
Zn4 Sb1 Zn4 65.0(13) 25_655 35_645 ?
Sb2 Sb2 Zn4 62.1(5) 16_544 . ?
Sb2 Sb2 Zn4 62.1(5) 16_544 2_655 ?
Zn1 Sb2 Sb2 100.37(9) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.37(9) . 16_544 ?
Zn1 Sb2 Sb2 100.37(9) 2_655 16_544 ?
Zn1 Sb2 Zn1 116.83(5) . 3_665 ?
Zn1 Sb2 Zn1 116.83(5) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.83(5) . 2_655 ?
Zn2 Sb2 Sb2 115(4) 3_665 16_544 ?
Zn2 Sb2 Sb2 115(4) 2_655 16_544 ?
Zn2 Sb2 Sb2 115(4) . 16_544 ?
Zn2 Sb2 Zn2 104(5) . 2_655 ?
Zn2 Sb2 Zn2 104(5) 3_665 2_655 ?
Zn2 Sb2 Zn2 104(5) . 3_665 ?
Zn2 Sb2 Zn3 78(3) 2_655 . ?
Zn2 Sb2 Zn3 78(3) 3_665 2_655 ?
Zn2 Sb2 Zn3 137(3) . 2_655 ?
Zn2 Sb2 Zn3 137(3) 3_665 . ?
Zn2 Sb2 Zn3 37(4) 2_655 2_655 ?
Zn2 Sb2 Zn3 37(3) 3_665 3_665 ?
Zn2 Sb2 Zn3 78(3) . 3_665 ?
Zn2 Sb2 Zn3 137(3) 2_655 3_665 ?
Zn2 Sb2 Zn3 37(4) . . ?
Zn2 Sb2 Zn4 54(4) . . ?
Zn2 Sb2 Zn4 135(3) 3_665 2_655 ?
Zn2 Sb2 Zn4 118(4) . 2_655 ?
Zn2 Sb2 Zn4 118(4) 3_665 . ?
Zn2 Sb2 Zn4 135(3) 2_655 . ?
Zn2 Sb2 Zn4 54(4) 2_655 2_655 ?
Zn3 Sb2 Sb2 102.2(5) . 16_544 ?
Zn3 Sb2 Sb2 102.2(5) 2_655 16_544 ?
Zn3 Sb2 Sb2 102.2(5) 3_665 16_544 ?
Zn3 Sb2 Zn3 115.6(4) . 2_655 ?
Zn3 Sb2 Zn3 115.6(4) . 3_665 ?
Zn3 Sb2 Zn3 115.6(4) 3_665 2_655 ?
Zn3 Sb2 Zn4 60.8(8) . . ?
Zn3 Sb2 Zn4 81.1(8) 3_665 . ?
Zn3 Sb2 Zn4 60.8(8) 2_655 2_655 ?
Zn3 Sb2 Zn4 81.1(8) . 2_655 ?
Zn3 Sb2 Zn4 160.2(8) 3_665 2_655 ?
Zn3 Sb2 Zn4 160.2(8) 2_655 . ?
Zn4 Sb2 Zn4 99.8(6) . 2_655 ?
Sb1 Zn1 Sb1 120.81(10) 25_655 . ?
Sb1 Zn1 Sb1 107.20(11) 33_545 . ?
Sb1 Zn1 Sb1 98.59(8) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.79(12) 33_545 25_655 ?
Sb2 Zn1 Sb1 93.25(9) . . ?
Sb2 Zn1 Sb1 114.04(12) . 25_655 ?
Sb2 Zn1 Sb1 124.70(12) . 33_545 ?
Sb2 Zn1 Zn1 117.97(13) . 25_655 ?
Zn1 Zn1 Sb1 60.59(14) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.22(10) 25_655 . ?
Sb1 Zn2 Sb1 121(5) 33_545 . ?
Sb1 Zn2 Sb2 138(5) 33_545 . ?
Sb1 Zn2 Sb2 98(4) . . ?
Sb1 Zn2 Zn2 158(10) . 33_545 ?
Sb1 Zn2 Zn2 56(4) . 32 ?
Sb1 Zn2 Zn2 112(10) 33_545 32 ?
Sb1 Zn2 Zn2 61(6) 33_545 33_545 ?
Sb1 Zn2 Zn3 61(3) . 35_645 ?
Sb1 Zn2 Zn3 61(3) 33_545 35_645 ?
Sb1 Zn2 Zn4 135(8) 33_545 . ?
Sb2 Zn2 Zn2 77(2) . 32 ?
Sb2 Zn2 Zn2 77(2) . 33_545 ?
Sb2 Zn2 Zn3 152(7) . 35_645 ?
Zn2 Zn2 Zn2 102(9) 33_545 32 ?
Zn2 Zn2 Zn3 115(9) 33_545 35_645 ?
Zn2 Zn2 Zn3 76(8) 32 35_645 ?
Zn3 Zn2 Sb1 78(5) . 33_545 ?
Zn3 Zn2 Sb1 151(10) . . ?
Zn3 Zn2 Sb1 73(5) 32 33_545 ?
Zn3 Zn2 Sb1 70(5) 32 . ?
Zn3 Zn2 Sb2 112(7) 32 . ?
Zn3 Zn2 Sb2 73(5) . . ?
Zn3 Zn2 Zn2 48(4) . 33_545 ?
Zn3 Zn2 Zn2 92(9) 32 33_545 ?
Zn3 Zn2 Zn2 40(8) 32 32 ?
Zn3 Zn2 Zn2 142(6) . 32 ?
Zn3 Zn2 Zn3 135(6) . 35_645 ?
Zn3 Zn2 Zn3 46(3) 32 35_645 ?
Zn3 Zn2 Zn3 139(9) . 32 ?
Zn3 Zn2 Zn4 82(8) . . ?
Zn3 Zn2 Zn4 97(6) 32 25_655 ?
Zn3 Zn2 Zn4 139(6) 32 . ?
Zn3 Zn2 Zn4 103(9) . 25_655 ?
Zn4 Zn2 Sb1 67(3) 25_655 . ?
Zn4 Zn2 Sb1 70(4) . . ?
Zn4 Zn2 Sb1 74(4) 25_655 33_545 ?
Zn4 Zn2 Sb2 68(4) . . ?
Zn4 Zn2 Sb2 141(8) 25_655 . ?
Zn4 Zn2 Zn2 130(6) 25_655 33_545 ?
Zn4 Zn2 Zn2 126(9) . 33_545 ?
Zn4 Zn2 Zn2 116(7) 25_655 32 ?
Zn4 Zn2 Zn2 108(6) . 32 ?
Zn4 Zn2 Zn3 52(3) 25_655 35_645 ?
Zn4 Zn2 Zn3 115(5) . 35_645 ?
Zn4 Zn2 Zn4 72(5) 25_655 . ?
Sb1 Zn3 Sb1 111.0(10) 33_545 2_655 ?
Sb1 Zn3 Sb1 109.3(10) 2_655 25_655 ?
Sb1 Zn3 Sb1 100.2(10) 33_545 25_655 ?
Sb1 Zn3 Zn2 114(4) 33_545 29_655 ?
Sb1 Zn3 Zn2 53(3) 2_655 29_655 ?
Sb1 Zn3 Zn2 56(3) 25_655 29_655 ?
Sb1 Zn3 Zn4 112.1(11) 25_655 9_665 ?
Sb1 Zn3 Zn4 58.4(7) 33_545 25_655 ?
Sb1 Zn3 Zn4 57.4(7) 2_655 9_665 ?
Sb1 Zn3 Zn4 60.5(8) 25_655 25_655 ?
Sb1 Zn3 Zn4 160.0(13) 2_655 25_655 ?
Sb1 Zn3 Zn4 53.9(7) 33_545 9_665 ?
Sb1 Zn3 Zn4 57.0(8) 25_655 . ?
Sb1 Zn3 Zn4 113.4(12) 33_545 . ?
Sb1 Zn3 Zn4 135.2(12) 2_655 . ?
Sb2 Zn3 Sb1 125.5(11) . 33_545 ?
Sb2 Zn3 Sb1 95.4(10) . 2_655 ?
Sb2 Zn3 Sb1 115.1(9) . 25_655 ?
Sb2 Zn3 Zn2 120(4) . 29_655 ?
Sb2 Zn3 Zn4 104.5(11) . 25_655 ?
Sb2 Zn3 Zn4 63.2(8) . . ?
Sb2 Zn3 Zn4 131.2(12) . 9_665 ?
Zn2 Zn3 Sb1 62(4) 33_545 2_655 ?
Zn2 Zn3 Sb1 100(6) . 25_655 ?
Zn2 Zn3 Sb1 66(4) 33_545 33_545 ?
Zn2 Zn3 Sb1 156(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 151(7) . 2_655 ?
Zn2 Zn3 Sb1 64(5) . 33_545 ?
Zn2 Zn3 Sb2 70(4) . . ?
Zn2 Zn3 Sb2 89(4) 33_545 . ?
Zn2 Zn3 Zn2 110(5) 33_545 29_655 ?
Zn2 Zn3 Zn2 156(7) . 29_655 ?
Zn2 Zn3 Zn2 92(8) . 33_545 ?
Zn2 Zn3 Zn3 89(4) 33_545 6_765 ?
Zn2 Zn3 Zn3 128(4) . 6_765 ?
Zn2 Zn3 Zn4 101(3) 29_655 . ?
Zn2 Zn3 Zn4 44(4) 33_545 9_665 ?
Zn2 Zn3 Zn4 113(3) 29_655 25_655 ?
Zn2 Zn3 Zn4 44(6) . 25_655 ?
Zn2 Zn3 Zn4 61(6) . . ?
Zn2 Zn3 Zn4 120(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 113(6) . 9_665 ?
Zn2 Zn3 Zn4 126(5) . 17_554 ?
Zn2 Zn3 Zn4 125(4) 33_545 17_554 ?
Zn2 Zn3 Zn4 78(4) 29_655 9_665 ?
Zn2 Zn3 Zn4 146(4) 33_545 . ?
Zn3 Zn3 Sb1 69.7(12) 6_765 33_545 ?
Zn3 Zn3 Sb1 68.0(7) 6_765 2_655 ?
Zn3 Zn3 Sb1 66.7(12) 6_765 25_655 ?
Zn3 Zn3 Sb2 161.8(10) 6_765 . ?
Zn3 Zn3 Zn2 45(4) 6_765 29_655 ?
Zn3 Zn3 Zn4 46.0(12) 6_765 9_665 ?
Zn3 Zn3 Zn4 123.3(15) 6_765 . ?
Zn3 Zn3 Zn4 93.6(17) 6_765 17_554 ?
Zn3 Zn3 Zn4 92.1(8) 6_765 25_655 ?
Zn4 Zn3 Sb1 68.7(11) 17_554 2_655 ?
Zn4 Zn3 Sb1 160.8(16) 17_554 33_545 ?
Zn4 Zn3 Sb1 63.4(9) 17_554 25_655 ?
Zn4 Zn3 Sb2 72.8(11) 17_554 . ?
Zn4 Zn3 Zn2 49(4) 17_554 29_655 ?
Zn4 Zn3 Zn4 67.4(13) 17_554 . ?
Zn4 Zn3 Zn4 56.3(10) . 25_655 ?
Zn4 Zn3 Zn4 108.5(10) 25_655 9_665 ?
Zn4 Zn3 Zn4 115.2(14) 17_554 25_655 ?
Zn4 Zn3 Zn4 120.7(15) 17_554 9_665 ?
Zn4 Zn3 Zn4 163.8(14) . 9_665 ?
Sb1 Zn4 Sb1 108.3(9) 25_655 15_654 ?
Sb1 Zn4 Sb1 93.2(9) 15_654 . ?
Sb1 Zn4 Sb1 120.6(9) 25_655 . ?
Sb1 Zn4 Sb2 109.5(10) 25_655 16_544 ?
Sb1 Zn4 Sb2 87.3(7) 15_654 16_544 ?
Sb1 Zn4 Sb2 111.3(10) 25_655 . ?
Sb1 Zn4 Sb2 126.6(9) . 16_544 ?
Sb1 Zn4 Sb2 133.9(10) 15_654 . ?
Sb1 Zn4 Zn3 60.0(8) 25_655 . ?
Sb1 Zn4 Zn3 168.3(13) 15_654 . ?
Sb1 Zn4 Zn4 65.1(10) 25_655 25_655 ?
Sb1 Zn4 Zn4 128.3(14) 15_654 17_554 ?
Sb1 Zn4 Zn4 57.5(6) 25_655 17_554 ?
Sb2 Zn4 Sb1 86.3(7) . . ?
Sb2 Zn4 Sb2 57.9(5) . 16_544 ?
Zn2 Zn4 Sb1 149(3) . 15_654 ?
Zn2 Zn4 Sb1 84(4) . 25_655 ?
Zn2 Zn4 Sb1 65(4) 25_655 25_655 ?
Zn2 Zn4 Sb1 84(5) 25_655 . ?
Zn2 Zn4 Sb1 58(4) 25_655 15_654 ?
Zn2 Zn4 Sb1 57(3) . . ?
Zn2 Zn4 Sb2 58(3) . . ?
Zn2 Zn4 Sb2 115(3) . 16_544 ?
Zn2 Zn4 Sb2 136(5) 25_655 16_544 ?
Zn2 Zn4 Sb2 166(5) 25_655 . ?
Zn2 Zn4 Zn2 108(5) 25_655 . ?
Zn2 Zn4 Zn3 114(3) 25_655 . ?
Zn2 Zn4 Zn3 79(5) 25_655 17_554 ?
Zn2 Zn4 Zn3 37(3) . . ?
Zn2 Zn4 Zn4 82(3) . 17_554 ?
Zn2 Zn4 Zn4 59(5) 25_655 25_655 ?
Zn2 Zn4 Zn4 120(4) 25_655 17_554 ?
Zn2 Zn4 Zn4 116(4) 25_655 18_654 ?
Zn2 Zn4 Zn4 48(3) . 25_655 ?
Zn3 Zn4 Sb1 63.2(9) 17_554 15_654 ?
Zn3 Zn4 Sb1 93.8(9) . . ?
Zn3 Zn4 Sb1 67.5(11) 17_554 25_655 ?
Zn3 Zn4 Sb1 156.0(14) 17_554 . ?
Zn3 Zn4 Sb2 56.0(8) . . ?
Zn3 Zn4 Sb2 60.4(10) 17_554 16_544 ?
Zn3 Zn4 Sb2 112.7(13) 17_554 . ?
Zn3 Zn4 Sb2 96.0(11) . 16_544 ?
Zn3 Zn4 Zn2 145(4) 17_554 . ?
Zn3 Zn4 Zn3 108.9(13) 17_554 . ?
Zn3 Zn4 Zn4 126.6(18) 17_554 25_655 ?
Zn3 Zn4 Zn4 65.9(13) 17_554 17_554 ?
Zn3 Zn4 Zn4 46.6(9) . 17_554 ?
Zn4 Zn4 Sb1 111.1(15) 25_655 15_654 ?
Zn4 Zn4 Sb1 55.5(10) 25_655 . ?
Zn4 Zn4 Sb1 69.6(10) 18_654 15_654 ?
Zn4 Zn4 Sb1 138.1(13) 17_554 . ?
Zn4 Zn4 Sb1 174.9(16) 18_654 25_655 ?
Zn4 Zn4 Sb1 64.4(10) 18_654 . ?
Zn4 Zn4 Sb2 61.8(7) 17_554 . ?
Zn4 Zn4 Sb2 68.8(8) 18_654 . ?
Zn4 Zn4 Sb2 59.7(7) 17_554 16_544 ?
Zn4 Zn4 Sb2 161.6(17) 25_655 16_544 ?
Zn4 Zn4 Sb2 106.3(12) 25_655 . ?
Zn4 Zn4 Sb2 66.0(8) 18_654 16_544 ?
Zn4 Zn4 Zn2 100(4) 18_654 . ?
Zn4 Zn4 Zn3 65.8(12) 25_655 . ?
Zn4 Zn4 Zn3 121.9(14) 18_654 . ?
Zn4 Zn4 Zn3 107.7(17) 18_654 17_554 ?
Zn4 Zn4 Zn4 119.77(18) 18_654 17_554 ?
Zn4 Zn4 Zn4 119.9(18) 18_654 25_655 ?
Zn4 Zn4 Zn4 105.6(15) 25_655 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -134(17) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 97(3) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -38(15) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -87(8) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 139(13) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb2 -150(5) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 76(14) . . . . ?
Sb1 Zn2 Zn3 Zn2 92(19) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -42(21) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -62(7) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 163(12) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 29(8) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -106(13) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 161(3) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 70(4) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -23(5) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 26(18) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -64(15) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -157(12) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 6(12) . . . . ?
Sb1 Zn2 Zn3 Zn4 140(5) 33_545 . . . ?
Sb2 Zn2 Zn3 Sb1 150(5) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 -113(2) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 63(10) . . . 2_655 ?
Sb2 Zn2 Zn3 Zn2 88(3) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -118(14) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn3 179(4) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -140(7) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -49(6) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 127.3(19) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -70(2) . . . . ?
Zn2 Zn2 Zn3 Sb1 62(7) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 23(25) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 159(4) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 -153(17) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 110(20) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -25(10) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb2 -88(3) 33_545 . . . ?
Zn2 Zn2 Zn3 Sb2 -40(16) 32 . . . ?
Zn2 Zn2 Zn3 Zn2 48(17) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 -158(4) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 154(15) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 91(4) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 139(14) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 87(17) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -180(23) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 40(3) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -158(3) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 -137(8) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -89(21) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 133(8) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -110(18) 32 . . . ?
Zn3 Zn2 Zn3 Sb1 -110(11) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 46(9) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 143(11) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 74(12) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -41(17) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -23(9) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb2 -104(12) 32 . . . ?
Zn3 Zn2 Zn3 Sb2 -173(14) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn2 138(21) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -85(15) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -16(14) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 69(28) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 75(15) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 6(17) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 118(14) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 117(13) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -153(8) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 23(13) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 138(9) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -45(14) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 48(8) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -174(14) 32 . . . ?
Zn4 Zn2 Zn3 Sb1 -157(5) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 26(6) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -44(3) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 133(8) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -70(4) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -140(5) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb2 70(2) . . . . ?
Zn4 Zn2 Zn3 Sb2 140(7) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn2 22(22) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 158(3) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -133(8) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -48(16) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -42(11) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -111(5) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 70(6) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 -93(7) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 21(7) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -162.9(16) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 91(6) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -70(6) . . . 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P8
_database_code_depnum_ccdc_archive 'CCDC 1486298'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.44'
_chemical_formula_sum            'Sb30 Zn38.44'
_chemical_formula_weight         6165.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.9732(18)
_cell_length_b                   11.9732(18)
_cell_length_c                   12.2314(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1518.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    363
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       3880000(60000)
_cell_measurement_theta_max      17.52
_cell_measurement_theta_min      4.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.686
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.3036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1643 before and 0.0959 after correction.
The Ratio of minimum to maximum transmission is 0.4080.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2683
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1697
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1618
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        18.189
_diffrn_reflns_theta_max         18.189
_diffrn_reflns_theta_min         2.685
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                168
_reflns_number_total             241
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.717
_refine_diff_density_min         -3.486
_refine_diff_density_rms         0.977
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         241
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4) = Uiso(Zn1)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6418(3) 0.0000 0.2500 0.0136(14) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1980(3) 0.0129(16) Uani 1 3 d S T P . .
Zn1 Zn 0.843(7) 0.282(8) 0.196(8) 0.016(2) Uiso 0.064(18) 1 d . . . A 1
Zn2 Zn 0.8310(6) 0.2545(7) 0.2368(6) 0.016(2) Uiso 0.84(2) 1 d . . . A 2
Zn3 Zn 0.883(5) 0.375(5) 0.242(3) 0.016(2) Uiso 0.096(8) 1 d . . . A 2
Zn4 Zn 0.776(6) 0.200(7) 0.087(4) 0.016(2) Uiso 0.068(8) 1 d . . . A 2


_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 Zn1 2.38(9) 25_655 ?
Sb1 Zn1 2.38(9) 35_645 ?
Sb1 Zn2 2.746(7) 5 ?
Sb1 Zn2 2.759(8) 35_645 ?
Sb1 Zn2 2.746(7) . ?
Sb1 Zn2 2.668(7) 32 ?
Sb1 Zn2 2.668(7) 30_445 ?
Sb1 Zn2 2.759(8) 25_655 ?
Sb1 Zn3 2.70(4) 30_445 ?
Sb1 Zn3 2.70(4) 32 ?
Sb1 Zn4 2.59(7) 35_645 ?
Sb1 Zn4 2.59(7) 25_655 ?
Sb2 Sb2 2.806(8) 16_544 ?
Sb2 Zn1 2.48(7) 2_655 ?
Sb2 Zn1 2.48(7) 3_665 ?
Sb2 Zn1 2.48(7) . ?
Sb2 Zn2 2.617(6) . ?
Sb2 Zn2 2.617(6) 2_655 ?
Sb2 Zn2 2.617(6) 3_665 ?
Sb2 Zn3 2.44(5) . ?
Sb2 Zn3 2.44(5) 2_655 ?
Sb2 Zn3 2.44(5) 3_665 ?
Sb2 Zn4 2.86(6) . ?
Sb2 Zn4 2.86(6) 3_665 ?
Zn1 Sb1 3.06(9) 33_545 ?
Zn1 Sb1 2.38(9) 25_655 ?
Zn1 Zn1 3.0(2) 17_554 ?
Zn1 Zn1 2.74(15) 25_655 ?
Zn2 Sb1 2.668(7) 33_545 ?
Zn2 Sb1 2.759(8) 25_655 ?
Zn2 Zn2 2.737(10) 25_655 ?
Zn2 Zn3 2.67(4) 32 ?
Zn2 Zn3 1.25(5) . ?
Zn2 Zn4 1.95(5) . ?
Zn2 Zn4 2.94(6) 17_554 ?
Zn2 Zn4 1.92(6) 25_655 ?
Zn3 Sb1 2.70(4) 33_545 ?
Zn3 Sb1 2.78(5) 2_655 ?
Zn3 Sb1 2.78(4) 25_655 ?
Zn3 Zn2 2.66(4) 33_545 ?
Zn3 Zn3 2.44(10) 6_765 ?
Zn3 Zn4 2.62(8) . ?
Zn3 Zn4 2.21(7) 17_554 ?
Zn3 Zn4 2.94(8) 25_655 ?
Zn4 Sb1 2.77(6) 15_654 ?
Zn4 Sb1 2.59(7) 25_655 ?
Zn4 Sb2 2.90(6) 16_544 ?
Zn4 Zn2 1.92(6) 25_655 ?
Zn4 Zn3 2.21(7) 17_554 ?
Zn4 Zn4 2.76(14) 17_554 ?
Zn4 Zn4 2.73(11) 25_655 ?
Zn4 Zn4 2.26(13) 18_654 ?

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
Zn1 Sb1 Zn1 77(5) 25_655 35_645 ?
Zn2 Sb1 Zn2 80.84(19) 30_445 25_655 ?
Zn2 Sb1 Zn2 139.04(11) 30_445 35_645 ?
Zn2 Sb1 Zn2 127.2(4) 32 30_445 ?
Zn2 Sb1 Zn2 59.62(19) . 25_655 ?
Zn2 Sb1 Zn2 114.1(2) 32 5 ?
Zn2 Sb1 Zn2 98.27(15) . 35_645 ?
Zn2 Sb1 Zn2 80.3(2) 30_445 5 ?
Zn2 Sb1 Zn2 98.27(15) 5 25_655 ?
Zn2 Sb1 Zn2 95.9(3) 25_655 35_645 ?
Zn2 Sb1 Zn2 80.84(19) 32 35_645 ?
Zn2 Sb1 Zn2 114.1(2) 30_445 . ?
Zn2 Sb1 Zn2 59.62(19) 5 35_645 ?
Zn2 Sb1 Zn2 148.7(3) 5 . ?
Zn2 Sb1 Zn2 139.04(11) 32 25_655 ?
Zn2 Sb1 Zn2 80.3(2) 32 . ?
Zn2 Sb1 Zn3 26.9(10) 32 32 ?
Zn2 Sb1 Zn3 26.9(10) 30_445 30_445 ?
Zn2 Sb1 Zn3 147.2(10) 30_445 32 ?
Zn2 Sb1 Zn3 147.2(10) 32 30_445 ?
Zn3 Sb1 Zn2 58.6(10) 32 . ?
Zn3 Sb1 Zn2 113.4(10) 32 25_655 ?
Zn3 Sb1 Zn2 113.5(10) 30_445 35_645 ?
Zn3 Sb1 Zn2 123.6(10) 30_445 . ?
Zn3 Sb1 Zn2 71.3(10) 32 35_645 ?
Zn3 Sb1 Zn2 58.6(10) 30_445 5 ?
Zn3 Sb1 Zn2 123.6(10) 32 5 ?
Zn3 Sb1 Zn2 71.3(10) 30_445 25_655 ?
Zn3 Sb1 Zn3 173(2) 32 30_445 ?
Zn4 Sb1 Zn2 42.1(14) 25_655 . ?
Zn4 Sb1 Zn2 42.5(11) 25_655 25_655 ?
Zn4 Sb1 Zn2 101.8(12) 35_645 30_445 ?
Zn4 Sb1 Zn2 123.2(11) 25_655 30_445 ?
Zn4 Sb1 Zn2 42.1(14) 35_645 5 ?
Zn4 Sb1 Zn2 66.6(13) 35_645 25_655 ?
Zn4 Sb1 Zn2 106.5(14) 35_645 . ?
Zn4 Sb1 Zn2 123.2(11) 35_645 32 ?
Zn4 Sb1 Zn2 66.6(13) 25_655 35_645 ?
Zn4 Sb1 Zn2 101.8(12) 25_655 32 ?
Zn4 Sb1 Zn2 106.5(14) 25_655 5 ?
Zn4 Sb1 Zn2 42.5(11) 35_645 35_645 ?
Zn4 Sb1 Zn3 74.9(16) 25_655 32 ?
Zn4 Sb1 Zn3 111.0(15) 35_645 32 ?
Zn4 Sb1 Zn3 111.0(15) 25_655 30_445 ?
Zn4 Sb1 Zn3 74.9(16) 35_645 30_445 ?
Zn4 Sb1 Zn4 64(3) 25_655 35_645 ?
Sb2 Sb2 Zn4 61.6(11) 16_544 3_665 ?
Sb2 Sb2 Zn4 61.6(11) 16_544 . ?
Zn1 Sb2 Sb2 89(2) 3_665 16_544 ?
Zn1 Sb2 Sb2 89(2) 2_655 16_544 ?
Zn1 Sb2 Sb2 89(2) . 16_544 ?
Zn1 Sb2 Zn1 119.99(8) . 2_655 ?
Zn1 Sb2 Zn1 119.99(8) 3_665 2_655 ?
Zn1 Sb2 Zn1 119.99(8) . 3_665 ?
Zn2 Sb2 Sb2 100.45(18) . 16_544 ?
Zn2 Sb2 Sb2 100.45(18) 3_665 16_544 ?
Zn2 Sb2 Sb2 100.45(18) 2_655 16_544 ?
Zn2 Sb2 Zn2 116.79(11) 3_665 2_655 ?
Zn2 Sb2 Zn2 116.78(11) . 3_665 ?
Zn2 Sb2 Zn2 116.78(11) . 2_655 ?
Zn2 Sb2 Zn4 41.4(11) 3_665 3_665 ?
Zn2 Sb2 Zn4 134.0(14) . 3_665 ?
Zn2 Sb2 Zn4 134.0(14) 2_655 . ?
Zn2 Sb2 Zn4 41.4(11) . . ?
Zn2 Sb2 Zn4 108.3(14) 3_665 . ?
Zn2 Sb2 Zn4 108.3(14) 2_655 3_665 ?
Zn3 Sb2 Sb2 102.6(9) . 16_544 ?
Zn3 Sb2 Sb2 102.6(9) 3_665 16_544 ?
Zn3 Sb2 Sb2 102.6(9) 2_655 16_544 ?
Zn3 Sb2 Zn2 88.8(12) . 2_655 ?
Zn3 Sb2 Zn2 88.8(12) 2_655 3_665 ?
Zn3 Sb2 Zn2 141.5(11) 2_655 . ?
Zn3 Sb2 Zn2 88.8(12) 3_665 . ?
Zn3 Sb2 Zn2 141.5(11) . 3_665 ?
Zn3 Sb2 Zn2 28.4(12) 3_665 3_665 ?
Zn3 Sb2 Zn2 141.5(11) 3_665 2_655 ?
Zn3 Sb2 Zn2 28.4(12) 2_655 2_655 ?
Zn3 Sb2 Zn2 28.4(12) . . ?
Zn3 Sb2 Zn3 115.4(6) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.4(6) . 2_655 ?
Zn3 Sb2 Zn3 115.4(6) . 3_665 ?
Zn3 Sb2 Zn4 84.3(17) 2_655 3_665 ?
Zn3 Sb2 Zn4 58.8(17) 3_665 3_665 ?
Zn3 Sb2 Zn4 158.1(17) 2_655 . ?
Zn3 Sb2 Zn4 58.8(17) . . ?
Zn3 Sb2 Zn4 158.1(17) . 3_665 ?
Zn3 Sb2 Zn4 84.3(17) 3_665 . ?
Zn4 Sb2 Zn4 99.3(14) . 3_665 ?
Sb1 Zn1 Sb1 90(3) 33_545 . ?
Sb1 Zn1 Sb1 121(3) 25_655 . ?
Sb1 Zn1 Sb1 97(2) 25_655 33_545 ?
Sb1 Zn1 Sb2 136(5) 25_655 . ?
Sb1 Zn1 Zn1 74(3) 25_655 25_655 ?
Sb1 Zn1 Zn1 52(2) 25_655 17_554 ?
Sb2 Zn1 Sb1 115(3) . 33_545 ?
Sb2 Zn1 Sb1 88(2) . . ?
Sb2 Zn1 Zn1 86(3) . 17_554 ?
Sb2 Zn1 Zn1 127(4) . 25_655 ?
Zn1 Zn1 Sb1 97(5) 25_655 33_545 ?
Zn1 Zn1 Sb1 142(3) 17_554 33_545 ?
Zn1 Zn1 Sb1 123(4) 17_554 . ?
Zn1 Zn1 Sb1 48(3) 25_655 . ?
Zn1 Zn1 Zn1 94(5) 25_655 17_554 ?
Sb1 Zn2 Sb1 120.38(19) . 25_655 ?
Sb1 Zn2 Sb1 98.43(18) 33_545 25_655 ?
Sb1 Zn2 Sb1 107.2(3) 33_545 . ?
Sb1 Zn2 Zn2 116.4(4) 33_545 25_655 ?
Sb1 Zn2 Zn4 116.3(11) 33_545 17_554 ?
Sb1 Zn2 Zn4 136.5(12) . 17_554 ?
Sb1 Zn2 Zn4 53.9(12) 25_655 17_554 ?
Sb2 Zn2 Sb1 125.0(2) . 33_545 ?
Sb2 Zn2 Sb1 114.1(3) . 25_655 ?
Sb2 Zn2 Sb1 93.39(19) . . ?
Sb2 Zn2 Zn2 118.1(4) . 25_655 ?
Sb2 Zn2 Zn3 87.7(11) . 32 ?
Sb2 Zn2 Zn4 62.6(12) . 17_554 ?
Zn2 Zn2 Sb1 60.0(3) 25_655 25_655 ?
Zn2 Zn2 Sb1 60.4(3) 25_655 . ?
Zn2 Zn2 Zn4 97.7(12) 25_655 17_554 ?
Zn3 Zn2 Sb1 159(2) . . ?
Zn3 Zn2 Sb1 78.1(19) . 33_545 ?
Zn3 Zn2 Sb1 62.8(10) 32 33_545 ?
Zn3 Zn2 Sb1 157.6(11) 32 25_655 ?
Zn3 Zn2 Sb1 78(2) . 25_655 ?
Zn3 Zn2 Sb1 59.9(10) 32 . ?
Zn3 Zn2 Sb2 68(2) . . ?
Zn3 Zn2 Zn2 115.4(11) 32 25_655 ?
Zn3 Zn2 Zn2 136(2) . 25_655 ?
Zn3 Zn2 Zn3 108(2) . 32 ?
Zn3 Zn2 Zn4 135(3) . 25_655 ?
Zn3 Zn2 Zn4 44(2) . 17_554 ?
Zn3 Zn2 Zn4 108(3) . . ?
Zn3 Zn2 Zn4 143.7(16) 32 17_554 ?
Zn4 Zn2 Sb1 158.2(18) . 33_545 ?
Zn4 Zn2 Sb1 64.0(19) . 25_655 ?
Zn4 Zn2 Sb1 64(2) 25_655 . ?
Zn4 Zn2 Sb1 74(2) . . ?
Zn4 Zn2 Sb1 72.1(17) 25_655 33_545 ?
Zn4 Zn2 Sb1 74.4(18) 25_655 25_655 ?
Zn4 Zn2 Sb2 75.9(18) . . ?
Zn4 Zn2 Sb2 157(2) 25_655 . ?
Zn4 Zn2 Zn2 44.6(18) . 25_655 ?
Zn4 Zn2 Zn2 45.3(16) 25_655 25_655 ?
Zn4 Zn2 Zn3 88(2) 25_655 32 ?
Zn4 Zn2 Zn3 130(2) . 32 ?
Zn4 Zn2 Zn4 90(2) 25_655 . ?
Zn4 Zn2 Zn4 128.0(18) 25_655 17_554 ?
Zn4 Zn2 Zn4 65(3) . 17_554 ?
Sb1 Zn3 Sb1 103.3(15) 25_655 2_655 ?
Sb1 Zn3 Sb1 97.1(15) 33_545 25_655 ?
Sb1 Zn3 Sb1 105.2(15) 33_545 2_655 ?
Sb1 Zn3 Zn4 58.5(14) 33_545 25_655 ?
Sb1 Zn3 Zn4 61.0(14) 25_655 25_655 ?
Sb1 Zn3 Zn4 152(2) 2_655 25_655 ?
Sb2 Zn3 Sb1 131.4(18) . 33_545 ?
Sb2 Zn3 Sb1 96.6(16) . 2_655 ?
Sb2 Zn3 Sb1 119.6(15) . 25_655 ?
Sb2 Zn3 Zn2 97.1(16) . 33_545 ?
Sb2 Zn3 Zn4 111(2) . 25_655 ?
Sb2 Zn3 Zn4 68.5(18) . . ?
Zn2 Zn3 Sb1 76(2) . 25_655 ?
Zn2 Zn3 Sb1 61.5(8) 33_545 33_545 ?
Zn2 Zn3 Sb1 75(2) . 33_545 ?
Zn2 Zn3 Sb1 141.7(19) 33_545 25_655 ?
Zn2 Zn3 Sb1 179(3) . 2_655 ?
Zn2 Zn3 Sb1 58.6(10) 33_545 2_655 ?
Zn2 Zn3 Sb2 84(2) . . ?
Zn2 Zn3 Zn2 122(2) . 33_545 ?
Zn2 Zn3 Zn3 116(2) . 6_765 ?
Zn2 Zn3 Zn4 45(2) . . ?
Zn2 Zn3 Zn4 118.2(18) 33_545 25_655 ?
Zn2 Zn3 Zn4 27(2) . 25_655 ?
Zn2 Zn3 Zn4 113(3) . 17_554 ?
Zn3 Zn3 Sb1 62.0(15) 6_765 25_655 ?
Zn3 Zn3 Sb1 65.2(15) 6_765 33_545 ?
Zn3 Zn3 Sb1 64.0(10) 6_765 2_655 ?
Zn3 Zn3 Sb2 159.1(15) 6_765 . ?
Zn3 Zn3 Zn2 79.8(17) 6_765 33_545 ?
Zn3 Zn3 Zn4 88.3(15) 6_765 25_655 ?
Zn3 Zn3 Zn4 119(2) 6_765 . ?
Zn4 Zn3 Sb1 152(3) 17_554 33_545 ?
Zn4 Zn3 Sb1 57.1(16) . 25_655 ?
Zn4 Zn3 Sb1 135(2) . 2_655 ?
Zn4 Zn3 Sb1 66(2) 17_554 2_655 ?
Zn4 Zn3 Sb1 117(2) . 33_545 ?
Zn4 Zn3 Sb1 61.2(19) 17_554 25_655 ?
Zn4 Zn3 Sb2 77(2) 17_554 . ?
Zn4 Zn3 Zn2 124(3) 17_554 33_545 ?
Zn4 Zn3 Zn2 160(2) . 33_545 ?
Zn4 Zn3 Zn3 87(3) 17_554 6_765 ?
Zn4 Zn3 Zn4 69(3) 17_554 . ?
Zn4 Zn3 Zn4 58(2) . 25_655 ?
Zn4 Zn3 Zn4 116(3) 17_554 25_655 ?
Sb1 Zn4 Sb1 108.9(19) 25_655 15_654 ?
Sb1 Zn4 Sb1 93(2) 15_654 . ?
Sb1 Zn4 Sb1 121(2) 25_655 . ?
Sb1 Zn4 Sb2 87.0(15) 15_654 16_544 ?
Sb1 Zn4 Sb2 112(2) 25_655 . ?
Sb1 Zn4 Sb2 111(2) 25_655 16_544 ?
Sb1 Zn4 Sb2 133(2) 15_654 . ?
Sb1 Zn4 Zn3 64.4(19) 25_655 . ?
Sb1 Zn4 Zn4 57.8(14) 25_655 17_554 ?
Sb1 Zn4 Zn4 66(3) 25_655 25_655 ?
Sb2 Zn4 Sb1 126(2) 16_544 . ?
Sb2 Zn4 Sb1 85.3(15) . . ?
Sb2 Zn4 Sb2 58.3(12) . 16_544 ?
Zn2 Zn4 Sb1 154(3) . 15_654 ?
Zn2 Zn4 Sb1 66.1(18) 25_655 . ?
Zn2 Zn4 Sb1 73(2) 25_655 25_655 ?
Zn2 Zn4 Sb1 65.5(16) . . ?
Zn2 Zn4 Sb1 73(2) . 25_655 ?
Zn2 Zn4 Sb1 66.5(17) 25_655 15_654 ?
Zn2 Zn4 Sb2 117(3) . 16_544 ?
Zn2 Zn4 Sb2 147(3) 25_655 . ?
Zn2 Zn4 Sb2 152(3) 25_655 16_544 ?
Zn2 Zn4 Sb2 62.7(15) . . ?
Zn2 Zn4 Zn2 90(2) 25_655 . ?
Zn2 Zn4 Zn3 26.9(13) . . ?
Zn2 Zn4 Zn3 110(3) 25_655 . ?
Zn2 Zn4 Zn3 105(3) 25_655 17_554 ?
Zn2 Zn4 Zn3 135(4) . 17_554 ?
Zn2 Zn4 Zn4 131(2) 25_655 17_554 ?
Zn2 Zn4 Zn4 109(4) . 18_654 ?
Zn2 Zn4 Zn4 44.7(16) . 25_655 ?
Zn2 Zn4 Zn4 75(3) . 17_554 ?
Zn2 Zn4 Zn4 45.4(18) 25_655 25_655 ?
Zn2 Zn4 Zn4 109(2) 25_655 18_654 ?
Zn3 Zn4 Sb1 66.8(17) 17_554 15_654 ?
Zn3 Zn4 Sb1 159(3) 17_554 . ?
Zn3 Zn4 Sb1 173(3) . 15_654 ?
Zn3 Zn4 Sb1 90.6(18) . . ?
Zn3 Zn4 Sb1 70(2) 17_554 25_655 ?
Zn3 Zn4 Sb2 107(3) 17_554 . ?
Zn3 Zn4 Sb2 52.7(15) . . ?
Zn3 Zn4 Sb2 55.0(18) 17_554 16_544 ?
Zn3 Zn4 Sb2 96(2) . 16_544 ?
Zn3 Zn4 Zn3 110(3) 17_554 . ?
Zn3 Zn4 Zn4 133(4) 17_554 25_655 ?
Zn3 Zn4 Zn4 67(2) . 25_655 ?
Zn3 Zn4 Zn4 48(2) . 17_554 ?
Zn3 Zn4 Zn4 106(3) 17_554 18_654 ?
Zn3 Zn4 Zn4 63(2) 17_554 17_554 ?
Zn4 Zn4 Sb1 176(3) 18_654 25_655 ?
Zn4 Zn4 Sb1 138(3) 17_554 . ?
Zn4 Zn4 Sb1 54(2) 25_655 . ?
Zn4 Zn4 Sb1 63(2) 18_654 . ?
Zn4 Zn4 Sb1 70(2) 18_654 15_654 ?
Zn4 Zn4 Sb1 111(3) 25_655 15_654 ?
Zn4 Zn4 Sb1 129(3) 17_554 15_654 ?
Zn4 Zn4 Sb2 67.9(18) 18_654 . ?
Zn4 Zn4 Sb2 105(3) 25_655 . ?
Zn4 Zn4 Sb2 62.2(16) 17_554 . ?
Zn4 Zn4 Sb2 65.8(17) 18_654 16_544 ?
Zn4 Zn4 Sb2 60.6(16) 17_554 16_544 ?
Zn4 Zn4 Sb2 162(4) 25_655 16_544 ?
Zn4 Zn4 Zn3 117(3) 18_654 . ?
Zn4 Zn4 Zn4 106(3) 25_655 17_554 ?
Zn4 Zn4 Zn4 119.9(3) 18_654 17_554 ?
Zn4 Zn4 Zn4 118(4) 18_654 25_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 107(5) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 -151(4) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 101.5(8) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -101.5(8) 25_655 . . 33_545 ?
Sb1 Zn2 Zn3 Sb2 -135.9(11) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 -29(5) . . . . ?
Sb1 Zn2 Zn3 Sb2 122.6(10) 25_655 . . . ?
Sb1 Zn2 Zn3 Zn2 -41(2) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -143(3) 25_655 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 66(6) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 52(3) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -49(3) 25_655 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 159(3) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 -53(3) 25_655 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -95(5) . . . . ?
Sb1 Zn2 Zn3 Zn4 49(3) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -102(5) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 151(3) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 156(7) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 50(3) 25_655 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 158.4(19) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 57(2) 25_655 . . . ?
Sb2 Zn2 Zn3 Sb1 135.9(11) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 -122.6(10) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn2 94(3) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 -172(4) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -73(3) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -175(3) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -66(2) . . . . ?
Zn2 Zn2 Zn3 Sb1 -116(2) 25_655 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -14(3) 25_655 . . 25_655 ?
Zn2 Zn2 Zn3 Sb2 108(2) 25_655 . . . ?
Zn2 Zn2 Zn3 Zn2 -157.4(10) 25_655 . . 33_545 ?
Zn2 Zn2 Zn3 Zn3 -64(4) 25_655 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 42(3) 25_655 . . . ?
Zn2 Zn2 Zn3 Zn4 -67(3) 25_655 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 35(5) 25_655 . . 17_554 ?
Zn3 Zn2 Zn3 Sb1 56.1(18) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 157.6(13) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb2 -79.8(14) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 15(4) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn3 108(3) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 105(3) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -153(2) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -146(3) 32 . . . ?
Zn4 Zn2 Zn3 Sb1 53(3) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -50(3) 17_554 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -49(3) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -158.4(19) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -151(3) 17_554 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -57(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb2 175(3) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 73(3) 17_554 . . . ?
Zn4 Zn2 Zn3 Sb2 66(2) . . . . ?
Zn4 Zn2 Zn3 Zn2 167(5) 17_554 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 160(3) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -90(4) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn3 -99(4) 17_554 . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -106(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 3(5) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -7(3) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -109(3) . . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 109(3) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 7(3) 17_554 . . . ?
Zn4 Zn2 Zn3 Zn4 -102(4) 17_554 . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 102(4) 25_655 . . 17_554 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P9
_database_code_depnum_ccdc_archive 'CCDC 1486299'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.46'
_chemical_formula_sum            'Sb30 Zn38.46'
_chemical_formula_weight         6166.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.9212(14)
_cell_length_b                   11.9212(14)
_cell_length_c                   12.1862(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1499.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    899
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       4170000(60000)
_cell_measurement_theta_max      17.63
_cell_measurement_theta_min      4.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.873
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1026 before and 0.0565 after correction. The Ratio of minimum to maximum transmission is 0.8439. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3047
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        18.239
_diffrn_reflns_theta_max         18.239
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                193
_reflns_number_total             239
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.626
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.593
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+190.2545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6415(2) 0.0000 0.2500 0.0186(9) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.19750(19) 0.0159(9) Uani 1 3 d S T P . .
Zn1 Zn 0.8324(3) 0.2547(3) 0.2361(3) 0.0230(14) Uani 0.890(13) 1 d . . . A 1
Zn2 Zn 0.836(19) 0.250(18) 0.305(19) 0.025(7) Uiso 0.016(8) 1 d . . . A 2
Zn3 Zn 0.901(4) 0.396(4) 0.243(3) 0.025(7) Uiso 0.076(7) 1 d . . . A 2
Zn4 Zn 0.776(3) 0.194(3) 0.087(2) 0.025(7) Uiso 0.086(7) 1 d . . . A 2


_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 Zn1 2.655(4) 30_445 ?
Sb1 Zn1 2.655(4) 32 ?
Sb1 Zn2 2.0(2) 32 ?
Sb1 Zn2 2.0(2) 30_445 ?
Sb1 Zn3 2.70(4) 32 ?
Sb1 Zn3 2.55(4) 3_665 ?
Sb1 Zn3 2.55(4) 4_545 ?
Sb1 Zn3 2.70(4) 30_445 ?
Sb1 Zn4 2.58(3) 25_655 ?
Sb1 Zn4 2.71(3) 8_545 ?
Sb1 Zn4 2.71(3) 18_654 ?
Sb1 Zn4 2.58(3) 35_645 ?
Sb2 Sb2 2.783(5) 16_544 ?
Sb2 Zn1 2.619(3) 3_665 ?
Sb2 Zn1 2.619(3) 2_655 ?
Sb2 Zn1 2.619(3) . ?
Sb2 Zn3 2.56(4) 2_655 ?
Sb2 Zn3 2.56(4) 3_665 ?
Sb2 Zn3 2.56(4) . ?
Sb2 Zn4 2.90(3) . ?
Sb2 Zn4 2.94(3) 18_654 ?
Sb2 Zn4 2.94(3) 17_554 ?
Sb2 Zn4 2.90(3) 2_655 ?
Sb2 Zn4 2.90(3) 3_665 ?
Zn1 Sb1 2.655(4) 33_545 ?
Zn1 Sb1 2.732(4) 25_655 ?
Zn1 Zn1 2.703(6) 25_655 ?
Zn2 Sb1 2.0(2) 33_545 ?
Zn2 Zn2 2.7(2) 33_545 ?
Zn2 Zn2 2.7(2) 32 ?
Zn2 Zn3 2.5(2) 35_645 ?
Zn2 Zn3 1.7(2) . ?
Zn2 Zn3 1.9(2) 32 ?
Zn2 Zn3 3.1(2) 6_765 ?
Zn2 Zn4 2.8(2) . ?
Zn2 Zn4 1.9(2) 25_655 ?
Zn3 Sb1 2.76(4) 25_655 ?
Zn3 Sb1 2.70(4) 33_545 ?
Zn3 Sb1 2.55(4) 2_655 ?
Zn3 Zn2 1.9(2) 33_545 ?
Zn3 Zn2 2.5(2) 29_655 ?
Zn3 Zn3 2.06(8) 6_765 ?
Zn3 Zn4 3.00(5) 9_665 ?
Zn3 Zn4 2.15(5) 17_554 ?
Zn3 Zn4 2.83(5) . ?
Zn3 Zn4 3.00(5) 25_655 ?
Zn4 Sb1 2.71(3) 15_654 ?
Zn4 Sb1 2.58(3) 25_655 ?
Zn4 Sb2 2.94(3) 16_544 ?
Zn4 Zn2 1.9(2) 25_655 ?
Zn4 Zn3 2.15(5) 17_554 ?
Zn4 Zn4 2.26(7) 18_654 ?
Zn4 Zn4 2.65(6) 25_655 ?
Zn4 Zn4 2.87(7) 17_554 ?

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
Zn1 Sb1 Zn1 127.81(18) 32 30_445 ?
Zn2 Sb1 Zn2 107(10) 32 30_445 ?
Zn2 Sb1 Zn3 39(6) 30_445 30_445 ?
Zn2 Sb1 Zn3 145(6) 30_445 32 ?
Zn2 Sb1 Zn3 46(6) 32 3_665 ?
Zn2 Sb1 Zn3 66(6) 30_445 3_665 ?
Zn2 Sb1 Zn3 39(6) 32 32 ?
Zn2 Sb1 Zn3 66(6) 32 4_545 ?
Zn2 Sb1 Zn3 46(6) 30_445 4_545 ?
Zn2 Sb1 Zn3 145(6) 32 30_445 ?
Zn2 Sb1 Zn4 44(6) 32 8_545 ?
Zn2 Sb1 Zn4 93(6) 32 18_654 ?
Zn2 Sb1 Zn4 93(6) 30_445 8_545 ?
Zn2 Sb1 Zn4 136(6) 30_445 25_655 ?
Zn2 Sb1 Zn4 106(6) 32 25_655 ?
Zn2 Sb1 Zn4 136(6) 32 35_645 ?
Zn2 Sb1 Zn4 106(6) 30_445 35_645 ?
Zn2 Sb1 Zn4 44(6) 30_445 18_654 ?
Zn3 Sb1 Zn3 78.8(15) 4_545 30_445 ?
Zn3 Sb1 Zn3 47.6(18) 3_665 4_545 ?
Zn3 Sb1 Zn3 176.7(16) 30_445 32 ?
Zn3 Sb1 Zn3 78.8(15) 3_665 32 ?
Zn3 Sb1 Zn3 104.3(11) 4_545 32 ?
Zn3 Sb1 Zn3 104.3(11) 3_665 30_445 ?
Zn3 Sb1 Zn4 169.8(12) 4_545 25_655 ?
Zn3 Sb1 Zn4 69.4(11) 3_665 8_545 ?
Zn3 Sb1 Zn4 122.4(12) 4_545 35_645 ?
Zn3 Sb1 Zn4 48.2(11) 4_545 8_545 ?
Zn3 Sb1 Zn4 114.6(11) 32 18_654 ?
Zn3 Sb1 Zn4 114.6(11) 30_445 8_545 ?
Zn3 Sb1 Zn4 122.4(12) 3_665 25_655 ?
Zn3 Sb1 Zn4 69.4(11) 4_545 18_654 ?
Zn3 Sb1 Zn4 169.8(12) 3_665 35_645 ?
Zn3 Sb1 Zn4 67.4(11) 30_445 18_654 ?
Zn3 Sb1 Zn4 48.2(11) 3_665 18_654 ?
Zn3 Sb1 Zn4 67.4(11) 32 8_545 ?
Zn4 Sb1 Zn3 69.1(10) 35_645 30_445 ?
Zn4 Sb1 Zn3 107.9(10) 25_655 30_445 ?
Zn4 Sb1 Zn3 69.1(10) 25_655 32 ?
Zn4 Sb1 Zn3 107.9(10) 35_645 32 ?
Zn4 Sb1 Zn4 67.7(15) 25_655 35_645 ?
Zn4 Sb1 Zn4 112.3(14) 18_654 8_545 ?
Zn4 Sb1 Zn4 105.7(10) 25_655 18_654 ?
Zn4 Sb1 Zn4 130.9(6) 25_655 8_545 ?
Zn4 Sb1 Zn4 105.7(10) 35_645 8_545 ?
Zn4 Sb1 Zn4 130.9(6) 35_645 18_654 ?
Sb2 Sb2 Zn4 60.9(6) 16_544 18_654 ?
Sb2 Sb2 Zn4 62.3(6) 16_544 2_655 ?
Sb2 Sb2 Zn4 62.3(6) 16_544 3_665 ?
Sb2 Sb2 Zn4 62.3(6) 16_544 . ?
Sb2 Sb2 Zn4 60.9(6) 16_544 17_554 ?
Zn1 Sb2 Sb2 100.34(9) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.33(9) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.33(9) . 16_544 ?
Zn1 Sb2 Zn1 116.85(5) . 2_655 ?
Zn1 Sb2 Zn1 116.85(5) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.85(5) . 3_665 ?
Zn3 Sb2 Sb2 102.4(8) . 16_544 ?
Zn3 Sb2 Sb2 102.4(8) 2_655 16_544 ?
Zn3 Sb2 Sb2 102.4(8) 3_665 16_544 ?
Zn3 Sb2 Zn3 115.5(5) . 2_655 ?
Zn3 Sb2 Zn3 115.5(5) 3_665 2_655 ?
Zn3 Sb2 Zn3 115.5(5) . 3_665 ?
Zn3 Sb2 Zn4 161.5(11) 3_665 2_655 ?
Zn3 Sb2 Zn4 105.5(11) . 18_654 ?
Zn3 Sb2 Zn4 45.4(10) . 17_554 ?
Zn3 Sb2 Zn4 62.1(11) 2_655 2_655 ?
Zn3 Sb2 Zn4 138.5(11) 2_655 18_654 ?
Zn3 Sb2 Zn4 105.5(11) 2_655 17_554 ?
Zn3 Sb2 Zn4 79.6(11) . 2_655 ?
Zn3 Sb2 Zn4 161.5(11) . 3_665 ?
Zn3 Sb2 Zn4 45.4(10) 3_665 18_654 ?
Zn3 Sb2 Zn4 62.1(11) 3_665 3_665 ?
Zn3 Sb2 Zn4 62.1(11) . . ?
Zn3 Sb2 Zn4 79.6(11) 2_655 3_665 ?
Zn3 Sb2 Zn4 138.5(11) 3_665 17_554 ?
Zn3 Sb2 Zn4 161.5(11) 2_655 . ?
Zn3 Sb2 Zn4 79.6(11) 3_665 . ?
Zn4 Sb2 Zn4 58.9(13) 3_665 18_654 ?
Zn4 Sb2 Zn4 45.4(13) 2_655 17_554 ?
Zn4 Sb2 Zn4 45.4(13) . 18_654 ?
Zn4 Sb2 Zn4 100.1(8) . 2_655 ?
Zn4 Sb2 Zn4 58.9(13) . 17_554 ?
Zn4 Sb2 Zn4 122.6(6) 3_665 17_554 ?
Zn4 Sb2 Zn4 100.1(8) 2_655 3_665 ?
Zn4 Sb2 Zn4 98.3(7) 18_654 17_554 ?
Zn4 Sb2 Zn4 100.1(8) . 3_665 ?
Zn4 Sb2 Zn4 122.6(6) 2_655 18_654 ?
Sb1 Zn1 Sb1 120.82(12) 25_655 . ?
Sb1 Zn1 Sb1 106.97(12) 33_545 . ?
Sb1 Zn1 Sb1 98.93(10) 33_545 25_655 ?
Sb1 Zn1 Zn1 116.93(18) 33_545 25_655 ?
Sb2 Zn1 Sb1 114.22(14) . 25_655 ?
Sb2 Zn1 Sb1 124.67(13) . 33_545 ?
Sb2 Zn1 Sb1 92.89(11) . . ?
Sb2 Zn1 Zn1 117.8(2) . 25_655 ?
Zn1 Zn1 Sb1 60.24(12) 25_655 . ?
Zn1 Zn1 Sb1 60.58(12) 25_655 25_655 ?
Sb1 Zn2 Sb1 130(9) 33_545 . ?
Sb1 Zn2 Sb2 141(9) 33_545 . ?
Sb1 Zn2 Sb2 85(5) . . ?
Sb1 Zn2 Zn2 70(10) 33_545 33_545 ?
Sb1 Zn2 Zn2 120(10) 33_545 32 ?
Sb1 Zn2 Zn3 61(5) 33_545 6_765 ?
Sb1 Zn2 Zn3 151(8) . 6_765 ?
Sb1 Zn2 Zn3 68(7) 33_545 35_645 ?
Sb1 Zn2 Zn4 145(10) 33_545 . ?
Sb2 Zn2 Zn3 98(6) . 6_765 ?
Zn2 Zn2 Sb1 152(6) 33_545 . ?
Zn2 Zn2 Sb1 42(6) 32 . ?
Zn2 Zn2 Sb2 71(4) 32 . ?
Zn2 Zn2 Sb2 71(4) 33_545 . ?
Zn2 Zn2 Zn2 114(8) 33_545 32 ?
Zn2 Zn2 Zn3 51(6) 33_545 6_765 ?
Zn2 Zn2 Zn3 165(6) 32 6_765 ?
Zn2 Zn2 Zn4 114(10) 33_545 . ?
Zn2 Zn2 Zn4 90(10) 32 . ?
Zn3 Zn2 Sb1 62(4) 35_645 . ?
Zn3 Zn2 Sb1 68(6) 32 . ?
Zn3 Zn2 Sb1 83(9) 32 33_545 ?
Zn3 Zn2 Sb1 94(9) . 33_545 ?
Zn3 Zn2 Sb1 134(10) . . ?
Zn3 Zn2 Sb2 59(6) . . ?
Zn3 Zn2 Sb2 142(8) 35_645 . ?
Zn3 Zn2 Sb2 98(8) 32 . ?
Zn3 Zn2 Zn2 129(8) . 32 ?
Zn3 Zn2 Zn2 72(9) 35_645 32 ?
Zn3 Zn2 Zn2 133(10) 35_645 33_545 ?
Zn3 Zn2 Zn2 42(5) . 33_545 ?
Zn3 Zn2 Zn2 37(7) 32 32 ?
Zn3 Zn2 Zn2 101(10) 32 33_545 ?
Zn3 Zn2 Zn3 120(7) 35_645 6_765 ?
Zn3 Zn2 Zn3 139(10) . 32 ?
Zn3 Zn2 Zn3 140(10) 32 6_765 ?
Zn3 Zn2 Zn3 159(10) . 35_645 ?
Zn3 Zn2 Zn3 53(6) 32 35_645 ?
Zn3 Zn2 Zn3 39(5) . 6_765 ?
Zn3 Zn2 Zn4 114(10) . 25_655 ?
Zn3 Zn2 Zn4 126(9) 32 . ?
Zn3 Zn2 Zn4 106(10) 32 25_655 ?
Zn3 Zn2 Zn4 75(8) . . ?
Zn3 Zn2 Zn4 113(7) 35_645 . ?
Zn4 Zn2 Sb1 64(5) 25_655 . ?
Zn4 Zn2 Sb1 89(8) 25_655 33_545 ?
Zn4 Zn2 Sb1 62(5) . . ?
Zn4 Zn2 Sb2 127(10) 25_655 . ?
Zn4 Zn2 Sb2 61(5) . . ?
Zn4 Zn2 Zn2 103(10) 25_655 32 ?
Zn4 Zn2 Zn2 143(10) 25_655 33_545 ?
Zn4 Zn2 Zn3 56(5) 25_655 35_645 ?
Zn4 Zn2 Zn3 93(7) 25_655 6_765 ?
Zn4 Zn2 Zn3 94(7) . 6_765 ?
Zn4 Zn2 Zn4 67(7) 25_655 . ?
Sb1 Zn3 Sb1 97.1(13) 33_545 25_655 ?
Sb1 Zn3 Sb1 111.2(13) 2_655 33_545 ?
Sb1 Zn3 Sb1 109.3(13) 2_655 25_655 ?
Sb1 Zn3 Sb2 98.9(14) 2_655 . ?
Sb1 Zn3 Zn4 59.3(10) 25_655 25_655 ?
Sb1 Zn3 Zn4 57.8(10) 2_655 9_665 ?
Sb1 Zn3 Zn4 111.1(15) 25_655 9_665 ?
Sb1 Zn3 Zn4 137.9(15) 2_655 . ?
Sb1 Zn3 Zn4 53.5(9) 33_545 9_665 ?
Sb1 Zn3 Zn4 109.5(15) 33_545 . ?
Sb1 Zn3 Zn4 158.0(17) 2_655 25_655 ?
Sb1 Zn3 Zn4 56.4(10) 33_545 25_655 ?
Sb1 Zn3 Zn4 54.9(9) 25_655 . ?
Sb2 Zn3 Sb1 125.2(14) . 33_545 ?
Sb2 Zn3 Sb1 115.1(13) . 25_655 ?
Sb2 Zn3 Zn4 103.0(14) . 25_655 ?
Sb2 Zn3 Zn4 133.1(16) . 9_665 ?
Sb2 Zn3 Zn4 64.9(11) . . ?
Zn2 Zn3 Sb1 50(7) 33_545 2_655 ?
Zn2 Zn3 Sb1 46(5) 29_655 2_655 ?
Zn2 Zn3 Sb1 73(6) 33_545 33_545 ?
Zn2 Zn3 Sb1 116(5) 29_655 33_545 ?
Zn2 Zn3 Sb1 63(5) 29_655 25_655 ?
Zn2 Zn3 Sb1 94(7) . 25_655 ?
Zn2 Zn3 Sb1 151(8) . 2_655 ?
Zn2 Zn3 Sb1 146(6) 33_545 25_655 ?
Zn2 Zn3 Sb1 47(7) . 33_545 ?
Zn2 Zn3 Sb2 86(7) . . ?
Zn2 Zn3 Sb2 118(5) 29_655 . ?
Zn2 Zn3 Sb2 96(6) 33_545 . ?
Zn2 Zn3 Zn2 101(6) . 33_545 ?
Zn2 Zn3 Zn2 152(4) . 29_655 ?
Zn2 Zn3 Zn2 91(10) 33_545 29_655 ?
Zn2 Zn3 Zn3 80(6) 33_545 6_765 ?
Zn2 Zn3 Zn3 111(7) . 6_765 ?
Zn2 Zn3 Zn4 105(5) 29_655 . ?
Zn2 Zn3 Zn4 159(6) 33_545 . ?
Zn2 Zn3 Zn4 35(7) . 25_655 ?
Zn2 Zn3 Zn4 70(8) . . ?
Zn2 Zn3 Zn4 118(7) 33_545 17_554 ?
Zn2 Zn3 Zn4 98(8) . 9_665 ?
Zn2 Zn3 Zn4 128(6) 33_545 25_655 ?
Zn2 Zn3 Zn4 119(5) 29_655 25_655 ?
Zn2 Zn3 Zn4 139(8) . 17_554 ?
Zn2 Zn3 Zn4 37(6) 33_545 9_665 ?
Zn2 Zn3 Zn4 77(5) 29_655 9_665 ?
Zn3 Zn3 Sb1 66.2(9) 6_765 2_655 ?
Zn3 Zn3 Sb1 66.3(15) 6_765 25_655 ?
Zn3 Zn3 Sb1 69.4(15) 6_765 33_545 ?
Zn3 Zn3 Sb2 163.4(14) 6_765 . ?
Zn3 Zn3 Zn2 47(5) 6_765 29_655 ?
Zn3 Zn3 Zn4 91(2) 6_765 17_554 ?
Zn3 Zn3 Zn4 45.9(16) 6_765 9_665 ?
Zn3 Zn3 Zn4 120.8(19) 6_765 . ?
Zn3 Zn3 Zn4 91.8(10) 6_765 25_655 ?
Zn4 Zn3 Sb1 61.8(12) 17_554 25_655 ?
Zn4 Zn3 Sb1 156(2) 17_554 33_545 ?
Zn4 Zn3 Sb1 69.7(14) 17_554 2_655 ?
Zn4 Zn3 Sb2 76.7(14) 17_554 . ?
Zn4 Zn3 Zn2 47(5) 17_554 29_655 ?
Zn4 Zn3 Zn4 120.9(19) 17_554 9_665 ?
Zn4 Zn3 Zn4 106.6(13) 9_665 25_655 ?
Zn4 Zn3 Zn4 53.9(13) . 25_655 ?
Zn4 Zn3 Zn4 113.7(18) 17_554 25_655 ?
Zn4 Zn3 Zn4 159.2(17) . 9_665 ?
Zn4 Zn3 Zn4 68.8(16) 17_554 . ?
Sb1 Zn4 Sb1 110.2(11) 25_655 15_654 ?
Sb1 Zn4 Sb1 122.0(11) 25_655 . ?
Sb1 Zn4 Sb1 94.6(11) 15_654 . ?
Sb1 Zn4 Sb2 84.8(8) . . ?
Sb1 Zn4 Sb2 108.8(12) 25_655 16_544 ?
Sb1 Zn4 Sb2 132.5(12) 15_654 . ?
Sb1 Zn4 Sb2 86.8(8) 15_654 16_544 ?
Sb1 Zn4 Sb2 110.0(12) 25_655 . ?
Sb1 Zn4 Sb2 124.6(11) . 16_544 ?
Sb1 Zn4 Zn2 151(4) 15_654 . ?
Sb1 Zn4 Zn2 77(4) 25_655 . ?
Sb1 Zn4 Zn3 170.5(15) 15_654 . ?
Sb1 Zn4 Zn3 61.2(10) 25_655 . ?
Sb1 Zn4 Zn4 128.5(17) 15_654 17_554 ?
Sb1 Zn4 Zn4 66.3(13) 25_655 25_655 ?
Sb1 Zn4 Zn4 136.1(16) . 17_554 ?
Sb1 Zn4 Zn4 56.2(8) 25_655 17_554 ?
Sb2 Zn4 Sb2 56.9(6) . 16_544 ?
Zn2 Zn4 Sb1 87(7) 25_655 . ?
Zn2 Zn4 Sb1 47(7) 25_655 15_654 ?
Zn2 Zn4 Sb1 76(6) 25_655 25_655 ?
Zn2 Zn4 Sb1 60(4) . . ?
Zn2 Zn4 Sb2 172(6) 25_655 . ?
Zn2 Zn4 Sb2 128(7) 25_655 16_544 ?
Zn2 Zn4 Sb2 63(4) . . ?
Zn2 Zn4 Sb2 118(4) . 16_544 ?
Zn2 Zn4 Zn2 113(7) 25_655 . ?
Zn2 Zn4 Zn3 129(7) 25_655 . ?
Zn2 Zn4 Zn3 77(7) 25_655 17_554 ?
Zn2 Zn4 Zn3 35(4) . . ?
Zn2 Zn4 Zn4 127(6) 25_655 17_554 ?
Zn2 Zn4 Zn4 73(7) 25_655 25_655 ?
Zn2 Zn4 Zn4 107(6) 25_655 18_654 ?
Zn2 Zn4 Zn4 80(4) . 17_554 ?
Zn3 Zn4 Sb1 70.8(14) 17_554 25_655 ?
Zn3 Zn4 Sb1 62.1(12) 17_554 15_654 ?
Zn3 Zn4 Sb1 93.7(11) . . ?
Zn3 Zn4 Sb1 156.8(18) 17_554 . ?
Zn3 Zn4 Sb2 110.1(16) 17_554 . ?
Zn3 Zn4 Sb2 92.4(12) . 16_544 ?
Zn3 Zn4 Sb2 57.9(13) 17_554 16_544 ?
Zn3 Zn4 Sb2 53.0(10) . . ?
Zn3 Zn4 Zn2 143(5) 17_554 . ?
Zn3 Zn4 Zn3 109.5(16) 17_554 . ?
Zn3 Zn4 Zn4 105(2) 17_554 18_654 ?
Zn3 Zn4 Zn4 44.4(11) . 17_554 ?
Zn3 Zn4 Zn4 132(2) 17_554 25_655 ?
Zn3 Zn4 Zn4 66.8(16) 17_554 17_554 ?
Zn4 Zn4 Sb1 175.1(15) 18_654 25_655 ?
Zn4 Zn4 Sb1 69.6(12) 18_654 15_654 ?
Zn4 Zn4 Sb1 115.0(19) 25_655 15_654 ?
Zn4 Zn4 Sb1 62.6(11) 18_654 . ?
Zn4 Zn4 Sb1 55.7(12) 25_655 . ?
Zn4 Zn4 Sb2 61.2(8) 17_554 . ?
Zn4 Zn4 Sb2 59.9(8) 17_554 16_544 ?
Zn4 Zn4 Sb2 103.6(15) 25_655 . ?
Zn4 Zn4 Sb2 66.4(9) 18_654 16_544 ?
Zn4 Zn4 Sb2 68.2(10) 18_654 . ?
Zn4 Zn4 Sb2 158(2) 25_655 16_544 ?
Zn4 Zn4 Zn2 41(4) 25_655 . ?
Zn4 Zn4 Zn2 105(5) 18_654 . ?
Zn4 Zn4 Zn3 118.6(16) 18_654 . ?
Zn4 Zn4 Zn3 66.4(15) 25_655 . ?
Zn4 Zn4 Zn4 103.7(18) 25_655 17_554 ?
Zn4 Zn4 Zn4 119.90(15) 18_654 17_554 ?
Zn4 Zn4 Zn4 118(2) 18_654 25_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -48(17) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 96(7) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -167(19) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 145(9) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -71(12) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb2 -149(7) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 44(12) . . . . ?
Sb1 Zn2 Zn3 Zn2 61(30) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 140(8) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -106(22) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -53(12) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 -137(10) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 30(9) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 -16(8) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 -21(20) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 146(9) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 -76(15) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -21(10) . . . . ?
Sb1 Zn2 Zn3 Zn4 146(6) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 177(11) . . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 91(12) 33_545 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 101(13) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -115.0(14) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 149(7) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -150(25) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 96(7) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 179(4) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 133.0(18) . . . 9_665 ?
Sb2 Zn2 Zn3 Zn4 -65(2) . . . . ?
Sb2 Zn2 Zn3 Zn4 -120(11) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -65(8) . . . 17_554 ?
Zn2 Zn2 Zn3 Sb1 -128(17) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 88(24) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 149(7) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 5(10) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 53(12) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 136(22) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb2 -96(7) 33_545 . . . ?
Zn2 Zn2 Zn3 Sb2 -13(17) 32 . . . ?
Zn2 Zn2 Zn3 Zn2 83(18) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 115(24) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 -163(9) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 166(15) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 83(6) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 37(6) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -160(14) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -133(27) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 120(17) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 145(11) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -78(18) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 -77(20) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -160(5) 33_545 . . . ?
Zn3 Zn2 Zn3 Sb1 -30(9) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 63(34) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 85(20) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 66(3) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 37(29) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -179(18) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -81(37) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -78(13) 6_765 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -33(28) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb2 -64(18) 32 . . . ?
Zn3 Zn2 Zn3 Sb2 -179(4) 6_765 . . . ?
Zn3 Zn2 Zn3 Sb2 178(34) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn2 146(16) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -83(6) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -86(37) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 31(21) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 28(58) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 31(22) 6_765 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 -3(37) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 115(17) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 -129(20) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 176(29) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 114(31) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 117(10) 6_765 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -129(16) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 113(34) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 -46(3) 6_765 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 61(13) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 58(28) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 116(4) 6_765 . . . ?
Zn3 Zn2 Zn3 Zn4 69(19) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 -49(34) 35_645 . . 9_665 ?
Zn4 Zn2 Zn3 Sb1 5(11) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 166(11) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -139(9) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -146(9) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -50(3) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -91(12) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb2 65(2) . . . . ?
Zn4 Zn2 Zn3 Sb2 120(11) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn2 160(5) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -85(25) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 -145(11) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -30(34) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -61(13) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -116(4) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -162(2) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 0(10) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -107(10) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 55(16) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 55(10) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 -55(10) . . . 25_655 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P10
_database_code_depnum_ccdc_archive 'CCDC 1486300'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.46'
_chemical_formula_sum            'Sb30 Zn38.46'
_chemical_formula_weight         6166.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.9197(17)
_cell_length_b                   11.9197(17)
_cell_length_c                   12.186(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1499.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    941
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       4310000(70000)
_cell_measurement_theta_max      17.63
_cell_measurement_theta_min      4.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.878
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1169 before and 0.0690 after correction. The Ratio of minimum to maximum transmission is 0.7939. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3152
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        18.267
_diffrn_reflns_theta_max         18.267
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                191
_reflns_number_total             239
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.300
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.659
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²+194.6475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6412(2) 0.0000 0.2500 0.0185(10) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1975(2) 0.0158(11) Uani 1 3 d S T P . .
Zn1 Zn 0.8321(3) 0.2543(3) 0.2359(3) 0.0229(15) Uani 0.887(13) 1 d . . . A 1
Zn2 Zn 0.833(15) 0.250(15) 0.309(14) 0.023(8) Uiso 0.021(8) 1 d . . . A 2
Zn3 Zn 0.902(4) 0.394(4) 0.241(3) 0.023(8) Uiso 0.074(7) 1 d . . . A 2
Zn4 Zn 0.778(3) 0.197(4) 0.088(3) 0.023(8) Uiso 0.086(7) 1 d . . . A 2


_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 Zn1 2.657(4) 32 ?
Sb1 Zn1 2.657(4) 30_445 ?
Sb1 Zn2 1.97(17) 32 ?
Sb1 Zn2 1.97(17) 30_445 ?
Sb1 Zn3 2.57(4) 3_665 ?
Sb1 Zn3 2.57(4) 4_545 ?
Sb1 Zn3 2.73(4) 25_655 ?
Sb1 Zn3 2.73(4) 35_645 ?
Sb1 Zn3 2.69(4) 30_445 ?
Sb1 Zn3 2.69(4) 32 ?
Sb1 Zn4 2.56(4) 25_655 ?
Sb1 Zn4 2.56(4) 35_645 ?
Sb2 Sb2 2.782(5) 16_544 ?
Sb2 Zn1 2.617(3) 2_655 ?
Sb2 Zn1 2.617(3) . ?
Sb2 Zn1 2.617(3) 3_665 ?
Sb2 Zn3 2.58(4) 3_665 ?
Sb2 Zn3 2.58(4) 2_655 ?
Sb2 Zn3 2.58(4) . ?
Sb2 Zn4 2.94(3) 17_554 ?
Sb2 Zn4 2.89(3) . ?
Sb2 Zn4 2.94(3) 18_654 ?
Sb2 Zn4 2.89(3) 2_655 ?
Sb2 Zn4 2.89(3) 3_665 ?
Zn1 Sb1 2.736(4) 25_655 ?
Zn1 Sb1 2.657(4) 33_545 ?
Zn1 Zn1 2.698(7) 25_655 ?
Zn2 Sb1 1.97(17) 33_545 ?
Zn2 Zn2 3.1(3) 10_545 ?
Zn2 Zn2 2.70(17) 33_545 ?
Zn2 Zn2 2.70(17) 32 ?
Zn2 Zn3 1.85(17) 32 ?
Zn2 Zn3 3.09(16) 6_765 ?
Zn2 Zn3 2.51(16) 35_645 ?
Zn2 Zn3 1.71(16) . ?
Zn2 Zn4 1.93(16) 25_655 ?
Zn2 Zn4 2.77(18) . ?
Zn3 Sb1 2.73(4) 25_655 ?
Zn3 Sb1 2.69(4) 33_545 ?
Zn3 Sb1 2.57(4) 2_655 ?
Zn3 Zn2 1.85(17) 33_545 ?
Zn3 Zn2 2.51(16) 29_655 ?
Zn3 Zn3 2.02(8) 6_765 ?
Zn3 Zn4 2.15(5) 17_554 ?
Zn3 Zn4 3.01(5) 9_665 ?
Zn3 Zn4 2.99(6) 25_655 ?
Zn3 Zn4 2.79(5) . ?
Zn4 Sb1 2.73(3) 15_654 ?
Zn4 Sb1 2.56(4) 25_655 ?
Zn4 Sb2 2.94(3) 16_544 ?
Zn4 Zn2 1.93(16) 25_655 ?
Zn4 Zn3 2.15(5) 17_554 ?
Zn4 Zn4 2.83(7) 17_554 ?
Zn4 Zn4 2.30(7) 18_654 ?
Zn4 Zn4 2.63(6) 25_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
Zn1 Sb1 Zn1 127.82(19) 32 30_445 ?
Zn2 Sb1 Zn2 106(10) 32 30_445 ?
Zn2 Sb1 Zn3 167(4) 30_445 35_645 ?
Zn2 Sb1 Zn3 39(5) 30_445 30_445 ?
Zn2 Sb1 Zn3 46(5) 32 3_665 ?
Zn2 Sb1 Zn3 66(5) 30_445 3_665 ?
Zn2 Sb1 Zn3 144(5) 30_445 32 ?
Zn2 Sb1 Zn3 80(5) 30_445 25_655 ?
Zn2 Sb1 Zn3 167(5) 32 25_655 ?
Zn2 Sb1 Zn3 46(5) 30_445 4_545 ?
Zn2 Sb1 Zn3 80(5) 32 35_645 ?
Zn2 Sb1 Zn3 66(5) 32 4_545 ?
Zn2 Sb1 Zn3 39(5) 32 32 ?
Zn2 Sb1 Zn3 144(5) 32 30_445 ?
Zn2 Sb1 Zn4 106(5) 30_445 35_645 ?
Zn2 Sb1 Zn4 137(5) 32 35_645 ?
Zn2 Sb1 Zn4 137(5) 30_445 25_655 ?
Zn2 Sb1 Zn4 106(5) 32 25_655 ?
Zn3 Sb1 Zn3 123.7(11) 3_665 35_645 ?
Zn3 Sb1 Zn3 132.7(5) 30_445 35_645 ?
Zn3 Sb1 Zn3 132.7(5) 32 25_655 ?
Zn3 Sb1 Zn3 176.4(18) 32 30_445 ?
Zn3 Sb1 Zn3 123.7(11) 4_545 25_655 ?
Zn3 Sb1 Zn3 103.5(12) 4_545 32 ?
Zn3 Sb1 Zn3 95.8(17) 25_655 35_645 ?
Zn3 Sb1 Zn3 43.8(17) 30_445 25_655 ?
Zn3 Sb1 Zn3 103.5(12) 3_665 30_445 ?
Zn3 Sb1 Zn3 46.4(19) 3_665 4_545 ?
Zn3 Sb1 Zn3 132.6(6) 4_545 35_645 ?
Zn3 Sb1 Zn3 79.9(16) 4_545 30_445 ?
Zn3 Sb1 Zn3 79.9(16) 3_665 32 ?
Zn3 Sb1 Zn3 132.6(6) 3_665 25_655 ?
Zn3 Sb1 Zn3 43.9(17) 32 35_645 ?
Zn4 Sb1 Zn3 123.3(13) 25_655 3_665 ?
Zn4 Sb1 Zn3 123.3(13) 35_645 4_545 ?
Zn4 Sb1 Zn3 63.5(11) 35_645 35_645 ?
Zn4 Sb1 Zn3 107.0(11) 25_655 30_445 ?
Zn4 Sb1 Zn3 47.8(11) 35_645 25_655 ?
Zn4 Sb1 Zn3 69.8(11) 35_645 30_445 ?
Zn4 Sb1 Zn3 107.0(11) 35_645 32 ?
Zn4 Sb1 Zn3 169.5(12) 25_655 4_545 ?
Zn4 Sb1 Zn3 169.5(12) 35_645 3_665 ?
Zn4 Sb1 Zn3 69.8(11) 25_655 32 ?
Zn4 Sb1 Zn3 47.8(11) 25_655 35_645 ?
Zn4 Sb1 Zn3 63.5(11) 25_655 25_655 ?
Zn4 Sb1 Zn4 67.0(16) 25_655 35_645 ?
Sb2 Sb2 Zn4 60.6(6) 16_544 18_654 ?
Sb2 Sb2 Zn4 62.4(6) 16_544 3_665 ?
Sb2 Sb2 Zn4 60.6(6) 16_544 17_554 ?
Sb2 Sb2 Zn4 62.4(6) 16_544 2_655 ?
Sb2 Sb2 Zn4 62.4(6) 16_544 . ?
Zn1 Sb2 Sb2 100.30(9) . 16_544 ?
Zn1 Sb2 Sb2 100.30(9) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.30(9) 2_655 16_544 ?
Zn1 Sb2 Zn1 116.87(6) 3_665 2_655 ?
Zn1 Sb2 Zn1 116.87(6) . 3_665 ?
Zn1 Sb2 Zn1 116.87(6) . 2_655 ?
Zn3 Sb2 Sb2 101.9(8) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.9(8) 2_655 16_544 ?
Zn3 Sb2 Sb2 101.9(8) . 16_544 ?
Zn3 Sb2 Zn3 115.9(6) . 2_655 ?
Zn3 Sb2 Zn3 115.9(6) . 3_665 ?
Zn3 Sb2 Zn3 115.9(6) 3_665 2_655 ?
Zn3 Sb2 Zn4 160.6(11) 2_655 . ?
Zn3 Sb2 Zn4 45.1(11) . 17_554 ?
Zn3 Sb2 Zn4 105.3(12) . 18_654 ?
Zn3 Sb2 Zn4 105.3(12) 2_655 17_554 ?
Zn3 Sb2 Zn4 138.1(12) 2_655 18_654 ?
Zn3 Sb2 Zn4 160.6(11) . 3_665 ?
Zn3 Sb2 Zn4 45.1(11) 3_665 18_654 ?
Zn3 Sb2 Zn4 60.9(11) 3_665 3_665 ?
Zn3 Sb2 Zn4 80.2(11) 2_655 3_665 ?
Zn3 Sb2 Zn4 80.2(11) . 2_655 ?
Zn3 Sb2 Zn4 138.1(12) 3_665 17_554 ?
Zn3 Sb2 Zn4 160.6(11) 3_665 2_655 ?
Zn3 Sb2 Zn4 60.8(11) . . ?
Zn3 Sb2 Zn4 60.9(11) 2_655 2_655 ?
Zn3 Sb2 Zn4 80.2(11) 3_665 . ?
Zn4 Sb2 Zn4 57.9(14) 3_665 18_654 ?
Zn4 Sb2 Zn4 122.7(7) 2_655 18_654 ?
Zn4 Sb2 Zn4 46.4(14) 2_655 17_554 ?
Zn4 Sb2 Zn4 100.3(8) . 2_655 ?
Zn4 Sb2 Zn4 57.9(14) . 17_554 ?
Zn4 Sb2 Zn4 100.3(8) . 3_665 ?
Zn4 Sb2 Zn4 122.7(7) 3_665 17_554 ?
Zn4 Sb2 Zn4 98.0(8) 18_654 17_554 ?
Zn4 Sb2 Zn4 46.4(14) . 18_654 ?
Zn4 Sb2 Zn4 100.3(8) 2_655 3_665 ?
Sb1 Zn1 Sb1 98.81(11) 33_545 25_655 ?
Sb1 Zn1 Sb1 106.94(13) 33_545 . ?
Sb1 Zn1 Sb1 120.95(12) 25_655 . ?
Sb1 Zn1 Zn1 116.82(19) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.60(14) . 33_545 ?
Sb2 Zn1 Sb1 114.28(14) . 25_655 ?
Sb2 Zn1 Sb1 92.94(12) . . ?
Sb2 Zn1 Zn1 118.0(2) . 25_655 ?
Zn1 Zn1 Sb1 60.52(13) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.44(13) 25_655 . ?
Sb1 Zn2 Sb1 130(7) 33_545 . ?
Sb1 Zn2 Sb2 142(7) 33_545 . ?
Sb1 Zn2 Sb2 85(4) . . ?
Sb1 Zn2 Zn2 96(4) . 10_545 ?
Sb1 Zn2 Zn2 72(8) 33_545 33_545 ?
Sb1 Zn2 Zn2 37(5) 33_545 10_545 ?
Sb1 Zn2 Zn2 123(10) 33_545 32 ?
Sb1 Zn2 Zn3 61(4) 33_545 6_765 ?
Sb1 Zn2 Zn3 149(6) . 6_765 ?
Sb1 Zn2 Zn3 69(5) 33_545 35_645 ?
Sb1 Zn2 Zn4 143(8) 33_545 . ?
Sb2 Zn2 Zn2 149(8) . 10_545 ?
Sb2 Zn2 Zn3 98(5) . 6_765 ?
Zn2 Zn2 Sb1 42(5) 32 . ?
Zn2 Zn2 Sb1 153(5) 33_545 . ?
Zn2 Zn2 Sb2 71(3) 32 . ?
Zn2 Zn2 Sb2 71(3) 33_545 . ?
Zn2 Zn2 Zn2 89(8) 32 10_545 ?
Zn2 Zn2 Zn2 99(9) 33_545 10_545 ?
Zn2 Zn2 Zn2 115(5) 32 33_545 ?
Zn2 Zn2 Zn3 51(5) 33_545 6_765 ?
Zn2 Zn2 Zn3 165(5) 32 6_765 ?
Zn2 Zn2 Zn4 112(9) 33_545 . ?
Zn2 Zn2 Zn4 90(7) 32 . ?
Zn3 Zn2 Sb1 85(7) 32 33_545 ?
Zn3 Zn2 Sb1 94(7) . 33_545 ?
Zn3 Zn2 Sb1 62(4) 35_645 . ?
Zn3 Zn2 Sb1 67(5) 32 . ?
Zn3 Zn2 Sb1 133(9) . . ?
Zn3 Zn2 Sb2 100(6) 32 . ?
Zn3 Zn2 Sb2 60(5) . . ?
Zn3 Zn2 Sb2 142(6) 35_645 . ?
Zn3 Zn2 Zn2 43(4) . 33_545 ?
Zn3 Zn2 Zn2 73(7) 35_645 32 ?
Zn3 Zn2 Zn2 36(4) 35_645 10_545 ?
Zn3 Zn2 Zn2 104(9) 32 33_545 ?
Zn3 Zn2 Zn2 135(10) 35_645 33_545 ?
Zn3 Zn2 Zn2 39(6) 32 32 ?
Zn3 Zn2 Zn2 97(3) 6_765 10_545 ?
Zn3 Zn2 Zn2 131(6) . 10_545 ?
Zn3 Zn2 Zn2 53(5) 32 10_545 ?
Zn3 Zn2 Zn2 130(7) . 32 ?
Zn3 Zn2 Zn3 157(9) . 35_645 ?
Zn3 Zn2 Zn3 144(10) . 32 ?
Zn3 Zn2 Zn3 141(8) 32 6_765 ?
Zn3 Zn2 Zn3 38(4) . 6_765 ?
Zn3 Zn2 Zn3 53(5) 32 35_645 ?
Zn3 Zn2 Zn3 120(6) 35_645 6_765 ?
Zn3 Zn2 Zn4 127(7) 32 . ?
Zn3 Zn2 Zn4 111(6) 35_645 . ?
Zn3 Zn2 Zn4 73(6) . . ?
Zn3 Zn2 Zn4 111(9) . 25_655 ?
Zn3 Zn2 Zn4 105(8) 32 25_655 ?
Zn4 Zn2 Sb1 89(7) 25_655 33_545 ?
Zn4 Zn2 Sb1 63(4) 25_655 . ?
Zn4 Zn2 Sb1 62(4) . . ?
Zn4 Zn2 Sb2 125(8) 25_655 . ?
Zn4 Zn2 Sb2 61(3) . . ?
Zn4 Zn2 Zn2 102(8) 25_655 32 ?
Zn4 Zn2 Zn2 145(8) . 10_545 ?
Zn4 Zn2 Zn2 142(8) 25_655 33_545 ?
Zn4 Zn2 Zn2 81(7) 25_655 10_545 ?
Zn4 Zn2 Zn3 92(5) . 6_765 ?
Zn4 Zn2 Zn3 92(6) 25_655 6_765 ?
Zn4 Zn2 Zn3 56(4) 25_655 35_645 ?
Zn4 Zn2 Zn4 65(5) 25_655 . ?
Sb1 Zn3 Sb1 110.9(14) 2_655 33_545 ?
Sb1 Zn3 Sb1 109.8(14) 2_655 25_655 ?
Sb1 Zn3 Sb1 98.1(14) 33_545 25_655 ?
Sb1 Zn3 Sb2 97.8(15) 2_655 . ?
Sb1 Zn3 Zn4 55.3(10) 25_655 . ?
Sb1 Zn3 Zn4 57.1(10) 33_545 25_655 ?
Sb1 Zn3 Zn4 60.1(10) 25_655 25_655 ?
Sb1 Zn3 Zn4 159.4(19) 2_655 25_655 ?
Sb1 Zn3 Zn4 53.0(10) 33_545 9_665 ?
Sb1 Zn3 Zn4 111.7(16) 25_655 9_665 ?
Sb1 Zn3 Zn4 110.3(16) 33_545 . ?
Sb1 Zn3 Zn4 58.0(11) 2_655 9_665 ?
Sb1 Zn3 Zn4 137.8(17) 2_655 . ?
Sb2 Zn3 Sb1 124.5(15) . 33_545 ?
Sb2 Zn3 Sb1 115.7(14) . 25_655 ?
Sb2 Zn3 Zn4 65.1(11) . . ?
Sb2 Zn3 Zn4 132.0(17) . 9_665 ?
Sb2 Zn3 Zn4 102.8(15) . 25_655 ?
Zn2 Zn3 Sb1 148(5) 33_545 25_655 ?
Zn2 Zn3 Sb1 73(5) 33_545 33_545 ?
Zn2 Zn3 Sb1 50(5) 33_545 2_655 ?
Zn2 Zn3 Sb1 115(4) 29_655 33_545 ?
Zn2 Zn3 Sb1 148(6) . 2_655 ?
Zn2 Zn3 Sb1 46(4) 29_655 2_655 ?
Zn2 Zn3 Sb1 97(6) . 25_655 ?
Zn2 Zn3 Sb1 64(4) 29_655 25_655 ?
Zn2 Zn3 Sb1 47(6) . 33_545 ?
Zn2 Zn3 Sb2 94(5) 33_545 . ?
Zn2 Zn3 Sb2 119(4) 29_655 . ?
Zn2 Zn3 Sb2 85(6) . . ?
Zn2 Zn3 Zn2 154(3) . 29_655 ?
Zn2 Zn3 Zn2 99(5) . 33_545 ?
Zn2 Zn3 Zn2 91(8) 33_545 29_655 ?
Zn2 Zn3 Zn3 81(5) 33_545 6_765 ?
Zn2 Zn3 Zn3 111(6) . 6_765 ?
Zn2 Zn3 Zn4 140(6) . 17_554 ?
Zn2 Zn3 Zn4 117(6) 33_545 17_554 ?
Zn2 Zn3 Zn4 121(4) 29_655 25_655 ?
Zn2 Zn3 Zn4 157(5) 33_545 . ?
Zn2 Zn3 Zn4 76(4) 29_655 9_665 ?
Zn2 Zn3 Zn4 107(4) 29_655 . ?
Zn2 Zn3 Zn4 72(6) . . ?
Zn2 Zn3 Zn4 37(5) . 25_655 ?
Zn2 Zn3 Zn4 129(5) 33_545 25_655 ?
Zn2 Zn3 Zn4 97(6) . 9_665 ?
Zn2 Zn3 Zn4 38(5) 33_545 9_665 ?
Zn3 Zn3 Sb1 66.8(9) 6_765 2_655 ?
Zn3 Zn3 Sb1 69.0(17) 6_765 33_545 ?
Zn3 Zn3 Sb1 67.2(17) 6_765 25_655 ?
Zn3 Zn3 Sb2 163.5(14) 6_765 . ?
Zn3 Zn3 Zn2 47(4) 6_765 29_655 ?
Zn3 Zn3 Zn4 122(2) 6_765 . ?
Zn3 Zn3 Zn4 92(2) 6_765 17_554 ?
Zn3 Zn3 Zn4 92.6(11) 6_765 25_655 ?
Zn3 Zn3 Zn4 45.5(18) 6_765 9_665 ?
Zn4 Zn3 Sb1 70.1(15) 17_554 2_655 ?
Zn4 Zn3 Sb1 62.0(13) 17_554 25_655 ?
Zn4 Zn3 Sb1 157(2) 17_554 33_545 ?
Zn4 Zn3 Sb2 76.4(15) 17_554 . ?
Zn4 Zn3 Zn2 48(4) 17_554 29_655 ?
Zn4 Zn3 Zn4 53.9(14) . 25_655 ?
Zn4 Zn3 Zn4 122(2) 17_554 9_665 ?
Zn4 Zn3 Zn4 107.0(14) 25_655 9_665 ?
Zn4 Zn3 Zn4 113.9(19) 17_554 25_655 ?
Zn4 Zn3 Zn4 68.5(18) 17_554 . ?
Zn4 Zn3 Zn4 159.8(19) . 9_665 ?
Sb1 Zn4 Sb1 122.5(12) 25_655 . ?
Sb1 Zn4 Sb1 93.9(11) 15_654 . ?
Sb1 Zn4 Sb1 110.0(12) 25_655 15_654 ?
Sb1 Zn4 Sb2 131.8(12) 15_654 . ?
Sb1 Zn4 Sb2 111.0(12) 25_655 . ?
Sb1 Zn4 Sb2 84.7(9) . . ?
Sb1 Zn4 Sb2 86.3(9) 15_654 16_544 ?
Sb1 Zn4 Sb2 124.1(12) . 16_544 ?
Sb1 Zn4 Sb2 109.4(13) 25_655 16_544 ?
Sb1 Zn4 Zn2 79(3) 25_655 . ?
Sb1 Zn4 Zn2 150(4) 15_654 . ?
Sb1 Zn4 Zn3 61.2(11) 25_655 . ?
Sb1 Zn4 Zn3 170.5(16) 15_654 . ?
Sb1 Zn4 Zn4 128.2(18) 15_654 17_554 ?
Sb1 Zn4 Zn4 56.5(8) 25_655 17_554 ?
Sb1 Zn4 Zn4 67.2(14) 25_655 25_655 ?
Sb2 Zn4 Sb2 56.9(7) . 16_544 ?
Zn2 Zn4 Sb1 46(5) 25_655 15_654 ?
Zn2 Zn4 Sb1 88(5) 25_655 . ?
Zn2 Zn4 Sb1 75(5) 25_655 25_655 ?
Zn2 Zn4 Sb1 59(3) . . ?
Zn2 Zn4 Sb2 63(3) . . ?
Zn2 Zn4 Sb2 172(5) 25_655 . ?
Zn2 Zn4 Sb2 118(3) . 16_544 ?
Zn2 Zn4 Sb2 127(5) 25_655 16_544 ?
Zn2 Zn4 Zn2 115(5) 25_655 . ?
Zn2 Zn4 Zn3 76(5) 25_655 17_554 ?
Zn2 Zn4 Zn3 129(5) 25_655 . ?
Zn2 Zn4 Zn3 36(3) . . ?
Zn2 Zn4 Zn4 106(5) 25_655 18_654 ?
Zn2 Zn4 Zn4 126(5) 25_655 17_554 ?
Zn2 Zn4 Zn4 81(3) . 17_554 ?
Zn2 Zn4 Zn4 73(5) 25_655 25_655 ?
Zn3 Zn4 Sb1 62.2(13) 17_554 15_654 ?
Zn3 Zn4 Sb1 94.1(12) . . ?
Zn3 Zn4 Sb1 156.1(19) 17_554 . ?
Zn3 Zn4 Sb1 70.2(15) 17_554 25_655 ?
Zn3 Zn4 Sb2 54.0(11) . . ?
Zn3 Zn4 Sb2 58.5(14) 17_554 16_544 ?
Zn3 Zn4 Sb2 93.3(14) . 16_544 ?
Zn3 Zn4 Sb2 110.7(18) 17_554 . ?
Zn3 Zn4 Zn2 144(4) 17_554 . ?
Zn3 Zn4 Zn3 109.6(18) 17_554 . ?
Zn3 Zn4 Zn4 132(2) 17_554 25_655 ?
Zn3 Zn4 Zn4 45.0(13) . 17_554 ?
Zn3 Zn4 Zn4 105(2) 17_554 18_654 ?
Zn3 Zn4 Zn4 66.6(17) 17_554 17_554 ?
Zn4 Zn4 Sb1 62.6(12) 18_654 . ?
Zn4 Zn4 Sb1 137.0(17) 17_554 . ?
Zn4 Zn4 Sb1 114(2) 25_655 15_654 ?
Zn4 Zn4 Sb1 69.0(12) 18_654 15_654 ?
Zn4 Zn4 Sb1 174.9(17) 18_654 25_655 ?
Zn4 Zn4 Sb1 55.3(13) 25_655 . ?
Zn4 Zn4 Sb2 60.2(9) 17_554 16_544 ?
Zn4 Zn4 Sb2 67.9(10) 18_654 . ?
Zn4 Zn4 Sb2 104.3(16) 25_655 . ?
Zn4 Zn4 Sb2 65.6(9) 18_654 16_544 ?
Zn4 Zn4 Sb2 159(2) 25_655 16_544 ?
Zn4 Zn4 Sb2 61.9(9) 17_554 . ?
Zn4 Zn4 Zn2 42(3) 25_655 . ?
Zn4 Zn4 Zn2 104(4) 18_654 . ?
Zn4 Zn4 Zn3 119.4(18) 18_654 . ?
Zn4 Zn4 Zn3 67.0(16) 25_655 . ?
Zn4 Zn4 Zn4 105(2) 25_655 17_554 ?
Zn4 Zn4 Zn4 119.8(2) 18_654 17_554 ?
Zn4 Zn4 Zn4 118(2) 18_654 25_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -54(13) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -162(14) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb1 95(5) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 -67(10) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 145(7) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb2 -150(6) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 48(9) . . . . ?
Sb1 Zn2 Zn3 Zn2 141(6) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -57(10) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -108(20) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 54(25) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn3 26(8) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -135(8) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 -17(8) . . . . ?
Sb1 Zn2 Zn3 Zn4 -71(10) . . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -18(6) 33_545 . . 9_665 ?
Sb1 Zn2 Zn3 Zn4 148(5) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 144(7) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 -13(16) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 90(9) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 180(9) . . . 9_665 ?
Sb2 Zn2 Zn3 Sb1 -115.3(16) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 96(10) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 150(6) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 -156(21) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 93(5) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 177(4) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -119(8) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -61(7) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -65.5(19) . . . . ?
Sb2 Zn2 Zn3 Zn4 131.7(18) . . . 9_665 ?
Zn2 Zn2 Zn3 Sb1 141(17) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 87(18) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 3(7) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 6(7) 10_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 57(10) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -48(19) 10_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 100(12) 10_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 152(6) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 -124(13) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb2 -145(13) 10_545 . . . ?
Zn2 Zn2 Zn3 Sb2 -9(13) 32 . . . ?
Zn2 Zn2 Zn3 Sb2 -93(5) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn2 59(31) 10_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 111(20) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 -51(17) 10_545 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 84(13) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 -165(9) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 83(5) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 168(11) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 32(15) 10_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 96(14) 10_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 150(14) 10_545 . . . ?
Zn2 Zn2 Zn3 Zn4 -70(16) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 147(9) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -128(20) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -155(12) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 123(13) 32 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -13(13) 10_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -74(13) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 39(5) 33_545 . . 9_665 ?
Zn2 Zn2 Zn3 Zn4 -159(5) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 154(8) 10_545 . . 17_554 ?
Zn3 Zn2 Zn3 Sb1 86(17) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 54(25) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -26(8) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 32(25) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -40(20) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -179(16) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -94(25) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -80(10) 6_765 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 68(3) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Sb2 -64(16) 32 . . . ?
Zn3 Zn2 Zn3 Sb2 -177(4) 6_765 . . . ?
Zn3 Zn2 Zn3 Sb2 170(24) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn2 -97(27) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 29(18) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 27(19) 6_765 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 140(15) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -83(5) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 13(45) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 -14(27) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 113(16) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 -130(18) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 -59(25) 35_645 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 64(9) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -45(3) 6_765 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 108(23) 35_645 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 -125(14) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 68(17) 32 . . 9_665 ?
Zn3 Zn2 Zn3 Zn4 50(20) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 104(24) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 122(9) 6_765 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 118(3) 6_765 . . . ?
Zn3 Zn2 Zn3 Zn4 177(24) 32 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -90(9) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -50(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -144(6) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 162(8) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 4(8) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -144(7) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb2 119(8) 25_655 . . . ?
Zn4 Zn2 Zn3 Sb2 65.5(19) . . . . ?
Zn4 Zn2 Zn3 Zn2 -147(9) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -37(27) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 159(5) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -91(21) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -64(9) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -118(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 -54(7) . . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 -109(7) 25_655 . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 58(13) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -163(2) . . . 9_665 ?
Zn4 Zn2 Zn3 Zn4 4(9) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 54(7) 25_655 . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P11
_database_code_depnum_ccdc_archive 'CCDC 1486301'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.8767(19)
_cell_length_b                   11.8767(19)
_cell_length_c                   12.155(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1484.8(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    807
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       5180000(80000)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      4.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.022
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1185 before and 0.0776 after correction. The Ratio of minimum to maximum transmission is 0.7567. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2981
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        18.327
_diffrn_reflns_theta_max         18.327
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                189
_reflns_number_total             238
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.139
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.739
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²+611.0053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6409(3) 0.0000 0.2500 0.0211(12) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1976(3) 0.0178(13) Uani 1 3 d S T P . .
Zn1 Zn 0.8331(5) 0.2550(5) 0.2359(4) 0.0247(19) Uani 0.869(18) 1 d . . . A 1
Zn2 Zn 0.844(16) 0.274(15) 0.311(13) 0.025(10) Uiso 0.029(11) 1 d . . . A 2
Zn3 Zn 0.904(5) 0.397(5) 0.238(4) 0.025(10) Uiso 0.083(10) 1 d . . . A 2
Zn4 Zn 0.775(5) 0.191(5) 0.087(3) 0.025(10) Uiso 0.087(10) 1 d . . . A 2


_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 Zn1 2.642(5) 32 ?
Sb1 Zn1 2.642(5) 30_445 ?
Sb1 Zn2 1.90(16) 30_445 ?
Sb1 Zn2 1.89(16) 32 ?
Sb1 Zn3 2.70(5) 35_645 ?
Sb1 Zn3 2.70(5) 25_655 ?
Sb1 Zn3 2.54(5) 3_665 ?
Sb1 Zn3 2.54(5) 4_545 ?
Sb1 Zn4 2.68(4) 8_545 ?
Sb1 Zn4 2.58(5) 35_645 ?
Sb1 Zn4 2.58(5) 25_655 ?
Sb1 Zn4 2.68(4) 18_654 ?
Sb2 Sb2 2.779(7) 16_544 ?
Sb2 Zn1 2.613(5) . ?
Sb2 Zn1 2.613(5) 2_655 ?
Sb2 Zn1 2.613(5) 3_665 ?
Sb2 Zn2 2.88(16) . ?
Sb2 Zn2 2.88(16) 3_665 ?
Sb2 Zn2 2.88(16) 2_655 ?
Sb2 Zn3 2.57(5) 2_655 ?
Sb2 Zn3 2.57(5) . ?
Sb2 Zn3 2.57(5) 3_665 ?
Sb2 Zn4 2.92(5) 2_655 ?
Sb2 Zn4 2.92(5) . ?
Zn1 Sb1 2.722(5) 25_655 ?
Zn1 Sb1 2.642(5) 33_545 ?
Zn1 Zn1 2.691(9) 25_655 ?
Zn2 Sb1 1.90(16) 33_545 ?
Zn2 Sb2 3.18(16) 31_655 ?
Zn2 Zn2 2.59(17) 32 ?
Zn2 Zn2 2.59(17) 33_545 ?
Zn2 Zn3 2.66(16) 35_645 ?
Zn2 Zn3 1.97(16) 32 ?
Zn2 Zn3 2.88(16) 6_765 ?
Zn2 Zn3 1.55(16) . ?
Zn2 Zn4 2.06(17) 25_655 ?
Zn2 Zn4 2.88(17) . ?
Zn3 Sb1 2.72(5) 33_545 ?
Zn3 Sb1 2.54(5) 2_655 ?
Zn3 Sb1 2.70(5) 25_655 ?
Zn3 Zn2 2.88(16) 6_765 ?
Zn3 Zn2 1.97(16) 33_545 ?
Zn3 Zn2 2.66(16) 29_655 ?
Zn3 Zn3 2.00(10) 6_765 ?
Zn3 Zn4 2.95(7) 25_655 ?
Zn3 Zn4 2.11(6) 17_554 ?
Zn3 Zn4 2.82(7) . ?
Zn4 Sb1 2.68(4) 15_654 ?
Zn4 Sb1 2.58(5) 25_655 ?
Zn4 Zn2 2.06(17) 25_655 ?
Zn4 Zn3 2.95(7) 25_655 ?
Zn4 Zn3 2.11(7) 17_554 ?
Zn4 Zn4 2.24(9) 18_654 ?
Zn4 Zn4 2.92(10) 17_554 ?
Zn4 Zn4 2.61(9) 25_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
Zn1 Sb1 Zn1 128.4(3) 32 30_445 ?
Zn2 Sb1 Zn2 118(9) 32 30_445 ?
Zn2 Sb1 Zn3 161(5) 32 25_655 ?
Zn2 Sb1 Zn3 72(5) 32 4_545 ?
Zn2 Sb1 Zn3 76(5) 30_445 25_655 ?
Zn2 Sb1 Zn3 161(5) 30_445 35_645 ?
Zn2 Sb1 Zn3 50(5) 30_445 4_545 ?
Zn2 Sb1 Zn3 50(5) 32 3_665 ?
Zn2 Sb1 Zn3 72(5) 30_445 3_665 ?
Zn2 Sb1 Zn3 76(5) 32 35_645 ?
Zn2 Sb1 Zn4 94(5) 32 18_654 ?
Zn2 Sb1 Zn4 98(5) 32 25_655 ?
Zn2 Sb1 Zn4 135(5) 30_445 25_655 ?
Zn2 Sb1 Zn4 50(5) 30_445 18_654 ?
Zn2 Sb1 Zn4 94(5) 30_445 8_545 ?
Zn2 Sb1 Zn4 135(5) 32 35_645 ?
Zn2 Sb1 Zn4 98(5) 30_445 35_645 ?
Zn2 Sb1 Zn4 50(5) 32 8_545 ?
Zn3 Sb1 Zn3 95(2) 25_655 35_645 ?
Zn3 Sb1 Zn3 124.6(13) 3_665 35_645 ?
Zn3 Sb1 Zn3 132.4(8) 4_545 35_645 ?
Zn3 Sb1 Zn3 124.6(14) 4_545 25_655 ?
Zn3 Sb1 Zn3 46(2) 4_545 3_665 ?
Zn3 Sb1 Zn3 132.4(8) 3_665 25_655 ?
Zn3 Sb1 Zn4 47.5(15) 4_545 8_545 ?
Zn3 Sb1 Zn4 168.3(16) 4_545 25_655 ?
Zn3 Sb1 Zn4 70.2(15) 4_545 18_654 ?
Zn3 Sb1 Zn4 70.2(15) 3_665 8_545 ?
Zn3 Sb1 Zn4 122.4(17) 3_665 25_655 ?
Zn3 Sb1 Zn4 168.3(16) 3_665 35_645 ?
Zn3 Sb1 Zn4 47.5(15) 3_665 18_654 ?
Zn3 Sb1 Zn4 122.4(17) 4_545 35_645 ?
Zn4 Sb1 Zn3 146.5(15) 8_545 25_655 ?
Zn4 Sb1 Zn3 64.4(14) 35_645 35_645 ?
Zn4 Sb1 Zn3 84.9(15) 8_545 35_645 ?
Zn4 Sb1 Zn3 64.4(14) 25_655 25_655 ?
Zn4 Sb1 Zn3 146.5(15) 18_654 35_645 ?
Zn4 Sb1 Zn3 46.9(14) 35_645 25_655 ?
Zn4 Sb1 Zn3 46.9(15) 25_655 35_645 ?
Zn4 Sb1 Zn3 84.9(15) 18_654 25_655 ?
Zn4 Sb1 Zn4 69(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 105.3(14) 35_645 8_545 ?
Zn4 Sb1 Zn4 130.2(9) 35_645 18_654 ?
Zn4 Sb1 Zn4 113(2) 18_654 8_545 ?
Zn4 Sb1 Zn4 105.3(14) 25_655 18_654 ?
Zn4 Sb1 Zn4 130.2(9) 25_655 8_545 ?
Sb2 Sb2 Zn2 119(3) 16_544 . ?
Sb2 Sb2 Zn2 119(3) 16_544 2_655 ?
Sb2 Sb2 Zn2 119(3) 16_544 3_665 ?
Sb2 Sb2 Zn4 62.5(9) 16_544 2_655 ?
Sb2 Sb2 Zn4 62.5(9) 16_544 . ?
Zn1 Sb2 Sb2 100.25(13) . 16_544 ?
Zn1 Sb2 Sb2 100.25(13) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.25(13) 3_665 16_544 ?
Zn1 Sb2 Zn1 116.91(7) . 3_665 ?
Zn1 Sb2 Zn1 116.91(8) . 2_655 ?
Zn1 Sb2 Zn1 116.91(7) 3_665 2_655 ?
Zn2 Sb2 Zn2 99(4) . 2_655 ?
Zn2 Sb2 Zn2 99(4) . 3_665 ?
Zn2 Sb2 Zn2 99(4) 3_665 2_655 ?
Zn2 Sb2 Zn4 111(3) . 2_655 ?
Zn2 Sb2 Zn4 145(3) 2_655 . ?
Zn2 Sb2 Zn4 59(3) 2_655 2_655 ?
Zn2 Sb2 Zn4 145(3) 3_665 2_655 ?
Zn2 Sb2 Zn4 59(3) . . ?
Zn2 Sb2 Zn4 111(3) 3_665 . ?
Zn3 Sb2 Sb2 101.0(10) 3_665 16_544 ?
Zn3 Sb2 Sb2 101.0(10) 2_655 16_544 ?
Zn3 Sb2 Sb2 101.0(10) . 16_544 ?
Zn3 Sb2 Zn2 32(3) 2_655 2_655 ?
Zn3 Sb2 Zn2 130(3) . 3_665 ?
Zn3 Sb2 Zn2 86(3) . 2_655 ?
Zn3 Sb2 Zn2 32(3) . . ?
Zn3 Sb2 Zn2 86(3) 2_655 3_665 ?
Zn3 Sb2 Zn2 86(3) 3_665 . ?
Zn3 Sb2 Zn2 130(3) 3_665 2_655 ?
Zn3 Sb2 Zn2 130(3) 2_655 . ?
Zn3 Sb2 Zn2 32(3) 3_665 3_665 ?
Zn3 Sb2 Zn3 116.5(7) 3_665 2_655 ?
Zn3 Sb2 Zn3 116.5(6) . 2_655 ?
Zn3 Sb2 Zn3 116.5(6) . 3_665 ?
Zn3 Sb2 Zn4 160.6(14) 3_665 2_655 ?
Zn3 Sb2 Zn4 78.5(14) . 2_655 ?
Zn3 Sb2 Zn4 61.3(15) . . ?
Zn3 Sb2 Zn4 61.3(15) 2_655 2_655 ?
Zn3 Sb2 Zn4 78.5(14) 3_665 . ?
Zn3 Sb2 Zn4 160.6(14) 2_655 . ?
Zn4 Sb2 Zn4 100.3(11) . 2_655 ?
Sb1 Zn1 Sb1 106.80(17) 33_545 . ?
Sb1 Zn1 Sb1 120.95(17) 25_655 . ?
Sb1 Zn1 Sb1 99.22(17) 33_545 25_655 ?
Sb1 Zn1 Zn1 117.1(3) 33_545 25_655 ?
Sb2 Zn1 Sb1 124.55(18) . 33_545 ?
Sb2 Zn1 Sb1 92.54(17) . . ?
Sb2 Zn1 Sb1 114.4(2) . 25_655 ?
Sb2 Zn1 Zn1 117.6(3) . 25_655 ?
Zn1 Zn1 Sb1 60.77(18) 25_655 25_655 ?
Zn1 Zn1 Sb1 60.18(19) 25_655 . ?
Sb1 Zn2 Sb1 122(6) 33_545 . ?
Sb1 Zn2 Sb2 153(8) 33_545 . ?
Sb1 Zn2 Sb2 97(4) . 31_655 ?
Sb1 Zn2 Sb2 96(6) 33_545 31_655 ?
Sb1 Zn2 Zn2 118(10) 33_545 32 ?
Sb1 Zn2 Zn2 83(9) 33_545 33_545 ?
Sb1 Zn2 Zn3 65(5) 33_545 6_765 ?
Sb1 Zn2 Zn3 82(6) 33_545 32 ?
Sb1 Zn2 Zn3 65(4) 33_545 35_645 ?
Sb1 Zn2 Zn4 85(6) 33_545 25_655 ?
Sb1 Zn2 Zn4 141(8) 33_545 . ?
Sb2 Zn2 Sb1 82(4) . . ?
Sb2 Zn2 Sb2 66(3) . 31_655 ?
Sb2 Zn2 Zn3 104(5) . 6_765 ?
Zn2 Zn2 Sb1 39(5) 32 . ?
Zn2 Zn2 Sb1 149(5) 33_545 . ?
Zn2 Zn2 Sb2 71(3) 33_545 . ?
Zn2 Zn2 Sb2 59(4) 33_545 31_655 ?
Zn2 Zn2 Sb2 59(4) 32 31_655 ?
Zn2 Zn2 Sb2 71(3) 32 . ?
Zn2 Zn2 Zn2 116(5) 33_545 32 ?
Zn2 Zn2 Zn3 141(10) 33_545 35_645 ?
Zn2 Zn2 Zn3 67(6) 32 35_645 ?
Zn2 Zn2 Zn3 173(5) 32 6_765 ?
Zn2 Zn2 Zn3 58(5) 33_545 6_765 ?
Zn2 Zn2 Zn4 85(7) 32 . ?
Zn2 Zn2 Zn4 116(8) 33_545 . ?
Zn3 Zn2 Sb1 128(9) . . ?
Zn3 Zn2 Sb1 104(9) . 33_545 ?
Zn3 Zn2 Sb1 56(3) 35_645 . ?
Zn3 Zn2 Sb1 146(6) 6_765 . ?
Zn3 Zn2 Sb1 62(4) 32 . ?
Zn3 Zn2 Sb2 135(6) 35_645 . ?
Zn3 Zn2 Sb2 102(5) 35_645 31_655 ?
Zn3 Zn2 Sb2 63(6) . . ?
Zn3 Zn2 Sb2 101(7) . 31_655 ?
Zn3 Zn2 Sb2 115(5) 6_765 31_655 ?
Zn3 Zn2 Sb2 101(6) 32 . ?
Zn3 Zn2 Sb2 54(4) 32 31_655 ?
Zn3 Zn2 Zn2 134(8) . 32 ?
Zn3 Zn2 Zn2 49(5) . 33_545 ?
Zn3 Zn2 Zn2 109(9) 32 33_545 ?
Zn3 Zn2 Zn2 37(6) 32 32 ?
Zn3 Zn2 Zn3 48(4) 32 35_645 ?
Zn3 Zn2 Zn3 120(6) 35_645 6_765 ?
Zn3 Zn2 Zn3 145(8) 32 6_765 ?
Zn3 Zn2 Zn3 155(10) . 32 ?
Zn3 Zn2 Zn3 41(5) . 6_765 ?
Zn3 Zn2 Zn3 156(9) . 35_645 ?
Zn3 Zn2 Zn4 102(5) 35_645 . ?
Zn3 Zn2 Zn4 109(9) . 25_655 ?
Zn3 Zn2 Zn4 96(7) 32 25_655 ?
Zn3 Zn2 Zn4 118(7) 32 . ?
Zn3 Zn2 Zn4 72(6) . . ?
Zn4 Zn2 Sb1 57(3) . . ?
Zn4 Zn2 Sb1 58(4) 25_655 . ?
Zn4 Zn2 Sb2 123(5) . 31_655 ?
Zn4 Zn2 Sb2 121(7) 25_655 . ?
Zn4 Zn2 Sb2 149(7) 25_655 31_655 ?
Zn4 Zn2 Sb2 61(3) . . ?
Zn4 Zn2 Zn2 151(8) 25_655 33_545 ?
Zn4 Zn2 Zn2 94(8) 25_655 32 ?
Zn4 Zn2 Zn3 51(4) 25_655 35_645 ?
Zn4 Zn2 Zn3 96(5) . 6_765 ?
Zn4 Zn2 Zn3 93(6) 25_655 6_765 ?
Zn4 Zn2 Zn4 61(4) 25_655 . ?
Sb1 Zn3 Sb1 111.2(18) 2_655 25_655 ?
Sb1 Zn3 Sb1 97.8(18) 25_655 33_545 ?
Sb1 Zn3 Sb1 110.3(17) 2_655 33_545 ?
Sb1 Zn3 Sb2 98.4(19) 2_655 . ?
Sb1 Zn3 Zn2 74(4) 33_545 6_765 ?
Sb1 Zn3 Zn2 43(4) 2_655 29_655 ?
Sb1 Zn3 Zn2 91(3) 2_655 6_765 ?
Sb1 Zn3 Zn2 40(3) 25_655 6_765 ?
Sb1 Zn3 Zn4 60.0(14) 25_655 25_655 ?
Sb1 Zn3 Zn4 159(2) 2_655 25_655 ?
Sb1 Zn3 Zn4 56.1(13) 33_545 25_655 ?
Sb1 Zn3 Zn4 109(2) 33_545 . ?
Sb1 Zn3 Zn4 55.8(13) 25_655 . ?
Sb1 Zn3 Zn4 140(2) 2_655 . ?
Sb2 Zn3 Sb1 116.6(17) . 25_655 ?
Sb2 Zn3 Sb1 122.8(18) . 33_545 ?
Sb2 Zn3 Zn2 120(4) . 29_655 ?
Sb2 Zn3 Zn2 156(4) . 6_765 ?
Sb2 Zn3 Zn4 65.4(14) . . ?
Sb2 Zn3 Zn4 102.7(19) . 25_655 ?
Zn2 Zn3 Sb1 101(7) . 25_655 ?
Zn2 Zn3 Sb1 141(7) . 2_655 ?
Zn2 Zn3 Sb1 69(4) 29_655 25_655 ?
Zn2 Zn3 Sb1 152(5) 33_545 25_655 ?
Zn2 Zn3 Sb1 42(6) . 33_545 ?
Zn2 Zn3 Sb1 115(4) 29_655 33_545 ?
Zn2 Zn3 Sb1 78(5) 33_545 33_545 ?
Zn2 Zn3 Sb1 48(5) 33_545 2_655 ?
Zn2 Zn3 Sb2 88(5) 33_545 . ?
Zn2 Zn3 Sb2 85(6) . . ?
Zn2 Zn3 Zn2 55(6) 29_655 6_765 ?
Zn2 Zn3 Zn2 155(5) . 29_655 ?
Zn2 Zn3 Zn2 94(6) . 33_545 ?
Zn2 Zn3 Zn2 102(9) . 6_765 ?
Zn2 Zn3 Zn2 88(8) 33_545 29_655 ?
Zn2 Zn3 Zn2 115(4) 33_545 6_765 ?
Zn2 Zn3 Zn3 84(5) 33_545 6_765 ?
Zn2 Zn3 Zn3 108(7) . 6_765 ?
Zn2 Zn3 Zn4 131(5) 33_545 25_655 ?
Zn2 Zn3 Zn4 124(4) 29_655 25_655 ?
Zn2 Zn3 Zn4 41(6) . 25_655 ?
Zn2 Zn3 Zn4 112(4) 29_655 . ?
Zn2 Zn3 Zn4 152(5) 33_545 . ?
Zn2 Zn3 Zn4 147(7) . 17_554 ?
Zn2 Zn3 Zn4 70(4) 6_765 25_655 ?
Zn2 Zn3 Zn4 112(6) 33_545 17_554 ?
Zn2 Zn3 Zn4 76(7) . . ?
Zn3 Zn3 Sb1 68(2) 6_765 33_545 ?
Zn3 Zn3 Sb1 66.8(12) 6_765 2_655 ?
Zn3 Zn3 Sb1 69(2) 6_765 25_655 ?
Zn3 Zn3 Sb2 164.9(13) 6_765 . ?
Zn3 Zn3 Zn2 31(3) 6_765 6_765 ?
Zn3 Zn3 Zn2 47(4) 6_765 29_655 ?
Zn3 Zn3 Zn4 92.2(14) 6_765 25_655 ?
Zn3 Zn3 Zn4 124(3) 6_765 . ?
Zn3 Zn3 Zn4 94(3) 6_765 17_554 ?
Zn4 Zn3 Sb1 158(3) 17_554 33_545 ?
Zn4 Zn3 Sb1 69.7(19) 17_554 2_655 ?
Zn4 Zn3 Sb1 63.7(17) 17_554 25_655 ?
Zn4 Zn3 Sb2 78(2) 17_554 . ?
Zn4 Zn3 Zn2 93(4) . 6_765 ?
Zn4 Zn3 Zn2 50(4) 17_554 29_655 ?
Zn4 Zn3 Zn2 85(4) 17_554 6_765 ?
Zn4 Zn3 Zn4 116(3) 17_554 25_655 ?
Zn4 Zn3 Zn4 53.8(18) . 25_655 ?
Zn4 Zn3 Zn4 71(2) 17_554 . ?
Sb1 Zn4 Sb1 110.4(16) 25_655 15_654 ?
Sb1 Zn4 Sb1 95.7(15) 15_654 . ?
Sb1 Zn4 Sb1 122.5(16) 25_655 . ?
Sb1 Zn4 Sb2 109.1(16) 25_655 . ?
Sb1 Zn4 Sb2 84.5(12) . . ?
Sb1 Zn4 Sb2 132.4(17) 15_654 . ?
Sb1 Zn4 Zn2 157(4) 15_654 . ?
Sb1 Zn4 Zn2 64(3) . . ?
Sb1 Zn4 Zn2 76(3) 25_655 . ?
Sb1 Zn4 Zn3 97.0(18) 25_655 25_655 ?
Sb1 Zn4 Zn3 57.6(13) 15_654 25_655 ?
Sb1 Zn4 Zn3 55.5(13) . 25_655 ?
Sb1 Zn4 Zn3 169(2) 15_654 . ?
Sb1 Zn4 Zn3 59.8(14) 25_655 . ?
Sb1 Zn4 Zn4 128(2) 15_654 17_554 ?
Sb1 Zn4 Zn4 135(2) . 17_554 ?
Sb1 Zn4 Zn4 55.5(11) 25_655 17_554 ?
Sb1 Zn4 Zn4 66.1(19) 25_655 25_655 ?
Sb2 Zn4 Zn3 140(2) . 25_655 ?
Sb2 Zn4 Zn4 60.8(11) . 17_554 ?
Zn2 Zn4 Sb1 85(4) 25_655 . ?
Zn2 Zn4 Sb1 45(5) 25_655 15_654 ?
Zn2 Zn4 Sb1 80(5) 25_655 25_655 ?
Zn2 Zn4 Sb2 169(5) 25_655 . ?
Zn2 Zn4 Sb2 60(3) . . ?
Zn2 Zn4 Zn2 119(4) 25_655 . ?
Zn2 Zn4 Zn3 100(3) . 25_655 ?
Zn2 Zn4 Zn3 30(4) 25_655 25_655 ?
Zn2 Zn4 Zn3 132(5) 25_655 . ?
Zn2 Zn4 Zn3 79(5) 25_655 17_554 ?
Zn2 Zn4 Zn4 75(5) 25_655 25_655 ?
Zn2 Zn4 Zn4 74(3) . 17_554 ?
Zn2 Zn4 Zn4 103(5) 25_655 18_654 ?
Zn2 Zn4 Zn4 130(5) 25_655 17_554 ?
Zn3 Zn4 Sb1 69(2) 17_554 25_655 ?
Zn3 Zn4 Sb1 94.6(15) . . ?
Zn3 Zn4 Sb1 62.7(17) 17_554 15_654 ?
Zn3 Zn4 Sb1 158(3) 17_554 . ?
Zn3 Zn4 Sb2 110(2) 17_554 . ?
Zn3 Zn4 Sb2 53.3(14) . . ?
Zn3 Zn4 Zn2 31(3) . . ?
Zn3 Zn4 Zn2 137(4) 17_554 . ?
Zn3 Zn4 Zn3 107(2) 17_554 . ?
Zn3 Zn4 Zn3 126.2(18) . 25_655 ?
Zn3 Zn4 Zn3 108(2) 17_554 25_655 ?
Zn3 Zn4 Zn4 66(2) 17_554 17_554 ?
Zn3 Zn4 Zn4 131(3) 17_554 25_655 ?
Zn3 Zn4 Zn4 107(3) 17_554 18_654 ?
Zn3 Zn4 Zn4 43.0(15) . 17_554 ?
Zn4 Zn4 Sb1 69.7(17) 18_654 15_654 ?
Zn4 Zn4 Sb1 56.5(17) 25_655 . ?
Zn4 Zn4 Sb1 117(3) 25_655 15_654 ?
Zn4 Zn4 Sb1 62.4(17) 18_654 . ?
Zn4 Zn4 Sb1 175(2) 18_654 25_655 ?
Zn4 Zn4 Sb2 103(2) 25_655 . ?
Zn4 Zn4 Sb2 68.5(13) 18_654 . ?
Zn4 Zn4 Zn2 106(4) 18_654 . ?
Zn4 Zn4 Zn2 44(3) 25_655 . ?
Zn4 Zn4 Zn3 60(2) 25_655 25_655 ?
Zn4 Zn4 Zn3 152.5(14) 17_554 25_655 ?
Zn4 Zn4 Zn3 87.6(14) 18_654 25_655 ?
Zn4 Zn4 Zn3 119(2) 18_654 . ?
Zn4 Zn4 Zn3 66(2) 25_655 . ?
Zn4 Zn4 Zn4 102(3) 25_655 17_554 ?
Zn4 Zn4 Zn4 119(3) 18_654 25_655 ?
Zn4 Zn4 Zn4 119.9(2) 18_654 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -58(13) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -63(10) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 89(7) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 150(5) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -153(15) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb2 -155(7) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 53(9) . . . . ?
Sb1 Zn2 Zn3 Zn2 140(5) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -67(11) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 -104(8) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn2 26(28) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 49(8) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn2 -126(20) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn3 18(9) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -135(8) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 139(8) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 89(9) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -5(20) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -13(8) . . . . ?
Sb1 Zn2 Zn3 Zn4 148(8) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -63(9) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 -116(2) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 41(12) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 155(7) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 97(9) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -172(3) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 99(9) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb2 -56(4) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 125(20) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 -157(3) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn2 32(6) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 148(6) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn2 -179(22) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 87(5) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn3 172(4) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 117(4) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -116(7) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -58(11) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -121(5) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 -113(11) 31_655 . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -65.9(18) . . . . ?
Sb2 Zn2 Zn3 Zn4 -171(11) 31_655 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 10(7) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 67(11) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -115(13) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 98(17) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 157(6) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 156(20) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb2 -87(5) 33_545 . . . ?
Zn2 Zn2 Zn3 Sb2 1(14) 32 . . . ?
Zn2 Zn2 Zn3 Zn2 94(20) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 -155(15) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn2 -178(9) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 116(5) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn2 89(12) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn3 174(12) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 85(4) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -56(20) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -65(14) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 -153(5) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 157(8) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -115(19) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -145(16) 33_545 . . 17_554 ?
Zn3 Zn2 Zn3 Sb1 -60(21) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -75(9) 6_765 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -169(23) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -118(22) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 102(27) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 29(25) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 44(31) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 71(3) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -18(9) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Sb2 145(24) 35_645 . . . ?
Zn3 Zn2 Zn3 Sb2 -172(4) 6_765 . . . ?
Zn3 Zn2 Zn3 Sb2 -53(24) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 31(4) 6_765 . . 6_765 ?
Zn3 Zn2 Zn3 Zn2 9(20) 6_765 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 -11(24) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn2 -85(4) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -128(26) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 128(16) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 34(25) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 150(26) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn2 -34(46) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 119(24) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 -43(26) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 79(24) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 130(13) 6_765 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 29(19) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 122(4) 6_765 . . . ?
Zn3 Zn2 Zn3 Zn4 -169(31) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 72(8) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -119(25) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 -111(24) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 87(26) 35_645 . . 17_554 ?
Zn4 Zn2 Zn3 Sb1 -89(9) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -50(3) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -139(8) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 163(8) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -147(6) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 0(8) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb2 65.9(18) . . . . ?
Zn4 Zn2 Zn3 Sb2 116(7) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn2 -41(6) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn2 153(5) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -91(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn2 -157(8) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -113(22) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 -63(27) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -122(4) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -72(8) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 50(7) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 -50(7) . . . 25_655 ?
Zn4 Zn2 Zn3 Zn4 58(16) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 8(12) . . . 17_554 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn4Sb3_SiO_P12
_database_code_depnum_ccdc_archive 'CCDC 1486302'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'Zinc antimonide'
_chemical_formula_moiety         'Sb30 Zn38.45'
_chemical_formula_sum            'Sb30 Zn38.45'
_chemical_formula_weight         6165.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.8464(18)
_cell_length_b                   11.8464(18)
_cell_length_c                   12.132(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1474.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    778
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       6030000(90000)
_cell_measurement_theta_max      17.46
_cell_measurement_theta_min      4.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.126
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1243 before and 0.0829 after correction. The Ratio of minimum to maximum transmission is 0.7538. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    6.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2950
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        18.157
_diffrn_reflns_theta_max         18.157
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                186
_reflns_number_total             236
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.909
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.803
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         236
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²+189.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(Zn2) = Uiso(Zn3) = Uiso(Zn4)
2. Others
 1*[Sof(Zn1)]+1*[Sof(Zn2)]+1*[Sof(Zn3)]+1*[Sof(Zn4)]=1.068 with esd of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6404(3) 0.0000 0.2500 0.0218(14) Uani 1 2 d S T P . .
Sb2 Sb 0.6667 0.3333 0.1980(3) 0.0174(15) Uani 1 3 d S T P . .
Zn1 Zn 0.8340(5) 0.2550(5) 0.2357(4) 0.022(2) Uani 0.842(16) 1 d . . . A 1
Zn2 Zn 0.849(12) 0.276(12) 0.313(10) 0.032(10) Uiso 0.041(10) 1 d . . . A 2
Zn3 Zn 0.903(5) 0.394(5) 0.234(4) 0.032(10) Uiso 0.092(10) 1 d . . . A 2
Zn4 Zn 0.775(5) 0.190(5) 0.089(3) 0.032(10) Uiso 0.093(10) 1 d . . . A 2


_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 Zn1 2.630(5) 32 ?
Sb1 Zn1 2.630(5) 30_445 ?
Sb1 Zn2 1.83(12) 30_445 ?
Sb1 Zn2 1.83(12) 32 ?
Sb1 Zn3 2.65(5) 35_645 ?
Sb1 Zn3 2.56(5) 3_665 ?
Sb1 Zn3 2.56(5) 4_545 ?
Sb1 Zn3 2.65(5) 25_655 ?
Sb1 Zn4 2.58(5) 35_645 ?
Sb1 Zn4 2.68(4) 18_654 ?
Sb1 Zn4 2.58(5) 25_655 ?
Sb1 Zn4 2.68(4) 8_545 ?
Sb2 Sb2 2.782(7) 16_544 ?
Sb2 Zn1 2.615(5) . ?
Sb2 Zn1 2.615(5) 2_655 ?
Sb2 Zn1 2.615(5) 3_665 ?
Sb2 Zn2 2.92(12) 3_665 ?
Sb2 Zn2 2.92(12) . ?
Sb2 Zn3 2.56(5) 3_665 ?
Sb2 Zn3 2.56(5) 2_655 ?
Sb2 Zn3 2.56(5) . ?
Sb2 Zn4 2.91(5) . ?
Sb2 Zn4 2.91(5) 3_665 ?
Sb2 Zn4 2.91(5) 2_655 ?
Zn1 Sb1 2.712(5) 25_655 ?
Zn1 Sb1 2.630(5) 33_545 ?
Zn1 Zn1 2.676(9) 25_655 ?
Zn2 Sb1 1.83(12) 33_545 ?
Zn2 Sb2 3.19(12) 31_655 ?
Zn2 Zn2 2.62(13) 32 ?
Zn2 Zn2 2.62(13) 33_545 ?
Zn2 Zn3 2.65(13) 35_645 ?
Zn2 Zn3 2.04(13) 32 ?
Zn2 Zn3 2.82(13) 6_765 ?
Zn2 Zn3 1.54(12) . ?
Zn2 Zn4 2.88(14) . ?
Zn2 Zn4 2.05(14) 25_655 ?
Zn3 Sb1 2.74(5) 33_545 ?
Zn3 Sb1 2.56(5) 2_655 ?
Zn3 Sb1 2.65(5) 25_655 ?
Zn3 Zn2 2.82(13) 6_765 ?
Zn3 Zn2 2.04(13) 33_545 ?
Zn3 Zn2 2.65(13) 29_655 ?
Zn3 Zn3 2.02(10) 6_765 ?
Zn3 Zn4 2.90(8) 25_655 ?
Zn3 Zn4 2.11(7) 17_554 ?
Zn3 Zn4 2.75(7) . ?
Zn4 Sb1 2.68(4) 15_654 ?
Zn4 Sb1 2.58(5) 25_655 ?
Zn4 Zn2 2.05(14) 25_655 ?
Zn4 Zn3 2.11(7) 17_554 ?
Zn4 Zn3 2.90(8) 25_655 ?
Zn4 Zn4 2.24(10) 18_654 ?
Zn4 Zn4 2.95(11) 17_554 ?
Zn4 Zn4 2.54(9) 25_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
Zn1 Sb1 Zn1 128.8(3) 32 30_445 ?
Zn2 Sb1 Zn2 120(7) 32 30_445 ?
Zn2 Sb1 Zn3 75(4) 30_445 25_655 ?
Zn2 Sb1 Zn3 160(4) 30_445 35_645 ?
Zn2 Sb1 Zn3 72(4) 32 4_545 ?
Zn2 Sb1 Zn3 52(4) 30_445 4_545 ?
Zn2 Sb1 Zn3 75(4) 32 35_645 ?
Zn2 Sb1 Zn3 52(4) 32 3_665 ?
Zn2 Sb1 Zn3 72(4) 30_445 3_665 ?
Zn2 Sb1 Zn3 160(4) 32 25_655 ?
Zn2 Sb1 Zn4 50(4) 32 8_545 ?
Zn2 Sb1 Zn4 96(4) 32 18_654 ?
Zn2 Sb1 Zn4 96(4) 30_445 8_545 ?
Zn2 Sb1 Zn4 134(4) 30_445 25_655 ?
Zn2 Sb1 Zn4 98(4) 32 25_655 ?
Zn2 Sb1 Zn4 134(4) 32 35_645 ?
Zn2 Sb1 Zn4 98(4) 30_445 35_645 ?
Zn2 Sb1 Zn4 50(4) 30_445 18_654 ?
Zn3 Sb1 Zn3 131.9(8) 3_665 25_655 ?
Zn3 Sb1 Zn3 47(2) 4_545 3_665 ?
Zn3 Sb1 Zn3 94(2) 25_655 35_645 ?
Zn3 Sb1 Zn3 131.9(7) 4_545 35_645 ?
Zn3 Sb1 Zn3 126.2(13) 3_665 35_645 ?
Zn3 Sb1 Zn3 126.2(13) 4_545 25_655 ?
Zn3 Sb1 Zn4 122.0(17) 3_665 25_655 ?
Zn3 Sb1 Zn4 47.4(16) 4_545 8_545 ?
Zn3 Sb1 Zn4 167.9(16) 3_665 35_645 ?
Zn3 Sb1 Zn4 71.3(15) 3_665 8_545 ?
Zn3 Sb1 Zn4 147.0(15) 35_645 18_654 ?
Zn3 Sb1 Zn4 147.0(15) 25_655 8_545 ?
Zn3 Sb1 Zn4 167.9(16) 4_545 25_655 ?
Zn3 Sb1 Zn4 47.4(16) 3_665 18_654 ?
Zn3 Sb1 Zn4 122.0(17) 4_545 35_645 ?
Zn3 Sb1 Zn4 84.5(16) 25_655 18_654 ?
Zn3 Sb1 Zn4 71.3(15) 4_545 18_654 ?
Zn3 Sb1 Zn4 84.5(16) 35_645 8_545 ?
Zn4 Sb1 Zn3 47.5(15) 35_645 25_655 ?
Zn4 Sb1 Zn3 63.3(15) 25_655 25_655 ?
Zn4 Sb1 Zn3 63.3(15) 35_645 35_645 ?
Zn4 Sb1 Zn3 47.5(15) 25_655 35_645 ?
Zn4 Sb1 Zn4 130.1(10) 25_655 8_545 ?
Zn4 Sb1 Zn4 70(2) 25_655 35_645 ?
Zn4 Sb1 Zn4 130.1(10) 35_645 18_654 ?
Zn4 Sb1 Zn4 104.3(15) 35_645 8_545 ?
Zn4 Sb1 Zn4 104.3(15) 25_655 18_654 ?
Zn4 Sb1 Zn4 114(2) 18_654 8_545 ?
Sb2 Sb2 Zn2 118(2) 16_544 3_665 ?
Sb2 Sb2 Zn2 118(2) 16_544 . ?
Sb2 Sb2 Zn4 63.1(9) 16_544 3_665 ?
Sb2 Sb2 Zn4 63.1(9) 16_544 2_655 ?
Sb2 Sb2 Zn4 63.1(9) 16_544 . ?
Zn1 Sb2 Sb2 100.08(13) 2_655 16_544 ?
Zn1 Sb2 Sb2 100.08(13) 3_665 16_544 ?
Zn1 Sb2 Sb2 100.08(13) . 16_544 ?
Zn1 Sb2 Zn1 117.01(7) . 3_665 ?
Zn1 Sb2 Zn1 117.01(7) . 2_655 ?
Zn1 Sb2 Zn1 117.00(7) 3_665 2_655 ?
Zn2 Sb2 Zn2 99(3) . 3_665 ?
Zn3 Sb2 Sb2 99.9(10) 2_655 16_544 ?
Zn3 Sb2 Sb2 99.9(10) . 16_544 ?
Zn3 Sb2 Sb2 99.9(10) 3_665 16_544 ?
Zn3 Sb2 Zn2 130(3) . 3_665 ?
Zn3 Sb2 Zn2 88(3) 3_665 . ?
Zn3 Sb2 Zn2 32(3) 3_665 3_665 ?
Zn3 Sb2 Zn2 32(3) . . ?
Zn3 Sb2 Zn2 130(3) 2_655 . ?
Zn3 Sb2 Zn2 88(3) 2_655 3_665 ?
Zn3 Sb2 Zn3 117.1(6) . 3_665 ?
Zn3 Sb2 Zn3 117.1(6) . 2_655 ?
Zn3 Sb2 Zn3 117.1(6) 3_665 2_655 ?
Zn3 Sb2 Zn4 78.2(15) . 2_655 ?
Zn3 Sb2 Zn4 159.9(15) 2_655 . ?
Zn3 Sb2 Zn4 59.9(14) 2_655 2_655 ?
Zn3 Sb2 Zn4 159.9(15) 3_665 2_655 ?
Zn3 Sb2 Zn4 159.9(15) . 3_665 ?
Zn3 Sb2 Zn4 59.9(14) . . ?
Zn3 Sb2 Zn4 78.2(15) 2_655 3_665 ?
Zn3 Sb2 Zn4 78.2(14) 3_665 . ?
Zn3 Sb2 Zn4 59.9(14) 3_665 3_665 ?
Zn4 Sb2 Zn2 109(3) 2_655 . ?
Zn4 Sb2 Zn2 146(3) 3_665 . ?
Zn4 Sb2 Zn2 59(3) 3_665 3_665 ?
Zn4 Sb2 Zn2 59(3) . . ?
Zn4 Sb2 Zn2 109(3) . 3_665 ?
Zn4 Sb2 Zn2 146(3) 2_655 3_665 ?
Zn4 Sb2 Zn4 101.1(11) 3_665 2_655 ?
Zn4 Sb2 Zn4 101.1(11) . 2_655 ?
Zn4 Sb2 Zn4 101.1(11) . 3_665 ?
Sb1 Zn1 Sb1 121.18(17) 25_655 . ?
Sb1 Zn1 Sb1 106.72(18) 33_545 . ?
Sb1 Zn1 Sb1 99.57(17) 33_545 25_655 ?
Sb1 Zn1 Zn1 117.6(3) 33_545 25_655 ?
Sb2 Zn1 Sb1 92.13(18) . . ?
Sb2 Zn1 Sb1 124.25(18) . 33_545 ?
Sb2 Zn1 Sb1 114.5(2) . 25_655 ?
Sb2 Zn1 Zn1 117.3(3) . 25_655 ?
Zn1 Zn1 Sb1 60.1(2) 25_655 . ?
Zn1 Zn1 Sb1 61.06(18) 25_655 25_655 ?
Sb1 Zn2 Sb1 122(5) 33_545 . ?
Sb1 Zn2 Sb2 96(3) . 31_655 ?
Sb1 Zn2 Sb2 154(6) 33_545 . ?
Sb1 Zn2 Sb2 97(5) 33_545 31_655 ?
Sb1 Zn2 Zn2 85(7) 33_545 33_545 ?
Sb1 Zn2 Zn2 118(8) 33_545 32 ?
Sb1 Zn2 Zn3 83(5) 33_545 32 ?
Sb1 Zn2 Zn3 67(4) 33_545 35_645 ?
Sb1 Zn2 Zn3 66(4) 33_545 6_765 ?
Sb1 Zn2 Zn4 142(6) 33_545 . ?
Sb1 Zn2 Zn4 87(5) 33_545 25_655 ?
Sb2 Zn2 Sb1 80(3) . . ?
Sb2 Zn2 Sb2 65(2) . 31_655 ?
Zn2 Zn2 Sb1 37(4) 32 . ?
Zn2 Zn2 Sb1 147(4) 33_545 . ?
Zn2 Zn2 Sb2 60(3) 32 31_655 ?
Zn2 Zn2 Sb2 60(3) 33_545 31_655 ?
Zn2 Zn2 Sb2 70(2) 32 . ?
Zn2 Zn2 Sb2 70(2) 33_545 . ?
Zn2 Zn2 Zn2 117(3) 33_545 32 ?
Zn2 Zn2 Zn3 145(8) 33_545 35_645 ?
Zn2 Zn2 Zn3 58(4) 33_545 6_765 ?
Zn2 Zn2 Zn3 65(5) 32 35_645 ?
Zn2 Zn2 Zn3 174(4) 32 6_765 ?
Zn2 Zn2 Zn4 116(6) 33_545 . ?
Zn2 Zn2 Zn4 83(6) 32 . ?
Zn3 Zn2 Sb1 147(5) 6_765 . ?
Zn3 Zn2 Sb1 124(7) . . ?
Zn3 Zn2 Sb1 109(7) . 33_545 ?
Zn3 Zn2 Sb1 61(3) 32 . ?
Zn3 Zn2 Sb1 55(3) 35_645 . ?
Zn3 Zn2 Sb2 61(4) . . ?
Zn3 Zn2 Sb2 116(4) 6_765 31_655 ?
Zn3 Zn2 Sb2 98(5) 32 . ?
Zn3 Zn2 Sb2 101(6) . 31_655 ?
Zn3 Zn2 Sb2 102(4) 35_645 31_655 ?
Zn3 Zn2 Sb2 53(3) 32 31_655 ?
Zn3 Zn2 Sb2 133(5) 35_645 . ?
Zn3 Zn2 Sb2 105(4) 6_765 . ?
Zn3 Zn2 Zn2 131(7) . 32 ?
Zn3 Zn2 Zn2 51(4) . 33_545 ?
Zn3 Zn2 Zn2 36(4) 32 32 ?
Zn3 Zn2 Zn2 109(6) 32 33_545 ?
Zn3 Zn2 Zn3 157(7) . 35_645 ?
Zn3 Zn2 Zn3 49(3) 32 35_645 ?
Zn3 Zn2 Zn3 146(6) 32 6_765 ?
Zn3 Zn2 Zn3 121(5) 35_645 6_765 ?
Zn3 Zn2 Zn3 154(8) . 32 ?
Zn3 Zn2 Zn3 44(4) . 6_765 ?
Zn3 Zn2 Zn4 97(4) 6_765 . ?
Zn3 Zn2 Zn4 70(5) . . ?
Zn3 Zn2 Zn4 97(5) 32 25_655 ?
Zn3 Zn2 Zn4 116(5) 32 . ?
Zn3 Zn2 Zn4 100(4) 35_645 . ?
Zn3 Zn2 Zn4 107(7) . 25_655 ?
Zn4 Zn2 Sb1 56(3) . . ?
Zn4 Zn2 Sb1 57(3) 25_655 . ?
Zn4 Zn2 Sb2 121(4) . 31_655 ?
Zn4 Zn2 Sb2 149(5) 25_655 31_655 ?
Zn4 Zn2 Sb2 60(3) . . ?
Zn4 Zn2 Sb2 118(5) 25_655 . ?
Zn4 Zn2 Zn2 152(6) 25_655 33_545 ?
Zn4 Zn2 Zn2 91(6) 25_655 32 ?
Zn4 Zn2 Zn3 52(3) 25_655 35_645 ?
Zn4 Zn2 Zn3 94(5) 25_655 6_765 ?
Zn4 Zn2 Zn4 59(4) 25_655 . ?
Sb1 Zn3 Sb1 111.5(18) 2_655 25_655 ?
Sb1 Zn3 Sb1 98.4(18) 25_655 33_545 ?
Sb1 Zn3 Sb1 108.7(17) 2_655 33_545 ?
Sb1 Zn3 Sb2 97.7(18) 2_655 . ?
Sb1 Zn3 Zn2 74(3) 33_545 6_765 ?
Sb1 Zn3 Zn2 41(3) 2_655 29_655 ?
Sb1 Zn3 Zn2 91(3) 2_655 6_765 ?
Sb1 Zn3 Zn2 39(3) 25_655 6_765 ?
Sb1 Zn3 Zn4 60.3(14) 25_655 25_655 ?
Sb1 Zn3 Zn4 158(2) 2_655 25_655 ?
Sb1 Zn3 Zn4 56.8(14) 33_545 25_655 ?
Sb1 Zn3 Zn4 109(2) 33_545 . ?
Sb1 Zn3 Zn4 57.1(14) 25_655 . ?
Sb1 Zn3 Zn4 142(2) 2_655 . ?
Sb2 Zn3 Sb1 122.1(19) . 33_545 ?
Sb2 Zn3 Sb1 118.6(18) . 25_655 ?
Sb2 Zn3 Zn2 119(3) . 29_655 ?
Sb2 Zn3 Zn2 157(3) . 6_765 ?
Sb2 Zn3 Zn4 104(2) . 25_655 ?
Sb2 Zn3 Zn4 66.4(15) . . ?
Zn2 Zn3 Sb1 70(3) 29_655 25_655 ?
Zn2 Zn3 Sb1 103(5) . 25_655 ?
Zn2 Zn3 Sb1 45(4) 33_545 2_655 ?
Zn2 Zn3 Sb1 39(5) . 33_545 ?
Zn2 Zn3 Sb1 150(4) 33_545 25_655 ?
Zn2 Zn3 Sb1 78(4) 33_545 33_545 ?
Zn2 Zn3 Sb1 115(3) 29_655 33_545 ?
Zn2 Zn3 Sb1 137(6) . 2_655 ?
Zn2 Zn3 Sb2 87(5) . . ?
Zn2 Zn3 Sb2 87(4) 33_545 . ?
Zn2 Zn3 Zn2 57(4) 29_655 6_765 ?
Zn2 Zn3 Zn2 113(3) 33_545 6_765 ?
Zn2 Zn3 Zn2 153(5) . 29_655 ?
Zn2 Zn3 Zn2 93(5) . 33_545 ?
Zn2 Zn3 Zn2 101(7) . 6_765 ?
Zn2 Zn3 Zn2 84(6) 33_545 29_655 ?
Zn2 Zn3 Zn3 104(5) . 6_765 ?
Zn2 Zn3 Zn4 79(5) . . ?
Zn2 Zn3 Zn4 152(6) . 17_554 ?
Zn2 Zn3 Zn4 126(3) 29_655 25_655 ?
Zn2 Zn3 Zn4 43(5) . 25_655 ?
Zn2 Zn3 Zn4 132(4) 33_545 25_655 ?
Zn2 Zn3 Zn4 115(3) 29_655 . ?
Zn2 Zn3 Zn4 71(3) 6_765 25_655 ?
Zn2 Zn3 Zn4 152(4) 33_545 . ?
Zn2 Zn3 Zn4 110(5) 33_545 17_554 ?
Zn3 Zn3 Sb1 66.7(12) 6_765 2_655 ?
Zn3 Zn3 Sb1 66(2) 6_765 33_545 ?
Zn3 Zn3 Sb1 70(2) 6_765 25_655 ?
Zn3 Zn3 Sb2 164.4(12) 6_765 . ?
Zn3 Zn3 Zn2 50(3) 6_765 29_655 ?
Zn3 Zn3 Zn2 81(4) 6_765 33_545 ?
Zn3 Zn3 Zn2 32(3) 6_765 6_765 ?
Zn3 Zn3 Zn4 126(3) 6_765 . ?
Zn3 Zn3 Zn4 95(3) 6_765 17_554 ?
Zn3 Zn3 Zn4 91.9(14) 6_765 25_655 ?
Zn4 Zn3 Sb1 69(2) 17_554 2_655 ?
Zn4 Zn3 Sb1 159(3) 17_554 33_545 ?
Zn4 Zn3 Sb1 64.6(18) 17_554 25_655 ?
Zn4 Zn3 Sb2 79(2) 17_554 . ?
Zn4 Zn3 Zn2 49(3) 17_554 29_655 ?
Zn4 Zn3 Zn2 85(3) 17_554 6_765 ?
Zn4 Zn3 Zn2 94(3) . 6_765 ?
Zn4 Zn3 Zn4 118(3) 17_554 25_655 ?
Zn4 Zn3 Zn4 73(2) 17_554 . ?
Zn4 Zn3 Zn4 53.4(19) . 25_655 ?
Sb1 Zn4 Sb1 109.7(16) 25_655 15_654 ?
Sb1 Zn4 Sb1 123.8(17) 25_655 . ?
Sb1 Zn4 Sb1 96.2(16) 15_654 . ?
Sb1 Zn4 Sb2 109.1(17) 25_655 . ?
Sb1 Zn4 Sb2 84.9(12) . . ?
Sb1 Zn4 Sb2 131.8(18) 15_654 . ?
Sb1 Zn4 Zn2 65(3) . . ?
Sb1 Zn4 Zn2 75(3) 25_655 . ?
Sb1 Zn4 Zn2 158(3) 15_654 . ?
Sb1 Zn4 Zn3 58.7(13) 15_654 25_655 ?
Sb1 Zn4 Zn3 59.5(15) 25_655 . ?
Sb1 Zn4 Zn3 97.2(19) 25_655 25_655 ?
Sb1 Zn4 Zn3 167(2) 15_654 . ?
Sb1 Zn4 Zn3 55.5(14) . 25_655 ?
Sb1 Zn4 Zn4 137(2) . 17_554 ?
Sb1 Zn4 Zn4 126(2) 15_654 17_554 ?
Sb1 Zn4 Zn4 55.2(12) 25_655 17_554 ?
Sb2 Zn4 Zn4 61.1(12) . 17_554 ?
Zn2 Zn4 Sb1 86(4) 25_655 . ?
Zn2 Zn4 Sb1 82(4) 25_655 25_655 ?
Zn2 Zn4 Sb1 43(3) 25_655 15_654 ?
Zn2 Zn4 Sb2 169(4) 25_655 . ?
Zn2 Zn4 Sb2 61(3) . . ?
Zn2 Zn4 Zn2 121(4) 25_655 . ?
Zn2 Zn4 Zn3 100(3) . 25_655 ?
Zn2 Zn4 Zn3 79(4) 25_655 17_554 ?
Zn2 Zn4 Zn3 134(4) 25_655 . ?
Zn2 Zn4 Zn3 31(3) 25_655 25_655 ?
Zn2 Zn4 Zn4 101(4) 25_655 18_654 ?
Zn2 Zn4 Zn4 75(3) . 17_554 ?
Zn2 Zn4 Zn4 77(4) 25_655 25_655 ?
Zn2 Zn4 Zn4 130(4) 25_655 17_554 ?
Zn3 Zn4 Sb1 95.9(16) . . ?
Zn3 Zn4 Sb1 159(3) 17_554 . ?
Zn3 Zn4 Sb1 68(2) 17_554 25_655 ?
Zn3 Zn4 Sb1 63.2(18) 17_554 15_654 ?
Zn3 Zn4 Sb2 53.7(14) . . ?
Zn3 Zn4 Sb2 140(2) 25_655 . ?
Zn3 Zn4 Sb2 108(2) 17_554 . ?
Zn3 Zn4 Zn2 135(4) 17_554 . ?
Zn3 Zn4 Zn2 32(3) . . ?
Zn3 Zn4 Zn3 109(2) 17_554 25_655 ?
Zn3 Zn4 Zn3 126.6(19) . 25_655 ?
Zn3 Zn4 Zn3 105(2) 17_554 . ?
Zn3 Zn4 Zn4 130(3) 17_554 25_655 ?
Zn3 Zn4 Zn4 63(2) 17_554 17_554 ?
Zn3 Zn4 Zn4 43.3(16) . 17_554 ?
Zn3 Zn4 Zn4 106(3) 17_554 18_654 ?
Zn3 Zn4 Zn4 152.4(14) 25_655 17_554 ?
Zn4 Zn4 Sb1 173(3) 18_654 25_655 ?
Zn4 Zn4 Sb1 57.7(19) 25_655 . ?
Zn4 Zn4 Sb1 68.5(18) 18_654 15_654 ?
Zn4 Zn4 Sb1 63.3(17) 18_654 . ?
Zn4 Zn4 Sb1 118(3) 25_655 15_654 ?
Zn4 Zn4 Sb1 66(2) 25_655 25_655 ?
Zn4 Zn4 Sb2 104(2) 25_655 . ?
Zn4 Zn4 Sb2 69.4(14) 18_654 . ?
Zn4 Zn4 Zn2 109(4) 18_654 . ?
Zn4 Zn4 Zn2 44(3) 25_655 . ?
Zn4 Zn4 Zn3 121(2) 18_654 . ?
Zn4 Zn4 Zn3 87.7(14) 18_654 25_655 ?
Zn4 Zn4 Zn3 66(2) 25_655 . ?
Zn4 Zn4 Zn3 60(2) 25_655 25_655 ?
Zn4 Zn4 Zn4 119.7(4) 18_654 17_554 ?
Zn4 Zn4 Zn4 121(3) 18_654 25_655 ?
Zn4 Zn4 Zn4 103(3) 25_655 17_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 Zn2 Zn3 Sb1 -55(10) 33_545 . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -66(7) . . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 88(6) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Sb1 151(4) . . . 2_655 ?
Sb1 Zn2 Zn3 Sb1 -154(11) . . . 33_545 ?
Sb1 Zn2 Zn3 Sb2 -154(6) 33_545 . . . ?
Sb1 Zn2 Zn3 Sb2 53(6) . . . . ?
Sb1 Zn2 Zn3 Zn2 -67(9) 33_545 . . 33_545 ?
Sb1 Zn2 Zn3 Zn2 48(7) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn2 -106(5) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn2 16(20) 33_545 . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 -138(13) . . . 29_655 ?
Sb1 Zn2 Zn3 Zn2 139(3) . . . 33_545 ?
Sb1 Zn2 Zn3 Zn3 15(7) 33_545 . . 6_765 ?
Sb1 Zn2 Zn3 Zn3 -139(5) . . . 6_765 ?
Sb1 Zn2 Zn3 Zn4 -14(6) . . . . ?
Sb1 Zn2 Zn3 Zn4 93(8) 33_545 . . 25_655 ?
Sb1 Zn2 Zn3 Zn4 -7(17) . . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 140(6) 33_545 . . . ?
Sb1 Zn2 Zn3 Zn4 147(9) 33_545 . . 17_554 ?
Sb1 Zn2 Zn3 Zn4 -61(6) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 -119(2) . . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 46(9) 31_655 . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 154(6) . . . 33_545 ?
Sb2 Zn2 Zn3 Sb1 98(7) . . . 2_655 ?
Sb2 Zn2 Zn3 Sb1 -171(2) 31_655 . . 25_655 ?
Sb2 Zn2 Zn3 Sb1 101(7) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Sb2 -53(3) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn2 117(13) 31_655 . . 29_655 ?
Sb2 Zn2 Zn3 Zn2 -159(3) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn2 34(5) 31_655 . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 149(5) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn2 87(4) . . . 33_545 ?
Sb2 Zn2 Zn3 Zn2 170(16) . . . 29_655 ?
Sb2 Zn2 Zn3 Zn3 116(4) 31_655 . . 6_765 ?
Sb2 Zn2 Zn3 Zn3 169(3) . . . 6_765 ?
Sb2 Zn2 Zn3 Zn4 -113(5) . . . 25_655 ?
Sb2 Zn2 Zn3 Zn4 -60(11) . . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -119(4) 31_655 . . . ?
Sb2 Zn2 Zn3 Zn4 -66.5(16) . . . . ?
Sb2 Zn2 Zn3 Zn4 -112(11) 31_655 . . 17_554 ?
Sb2 Zn2 Zn3 Zn4 -166(8) 31_655 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 12(5) 33_545 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 67(9) 33_545 . . 33_545 ?
Zn2 Zn2 Zn3 Sb1 -112(9) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 105(12) 32 . . 2_655 ?
Zn2 Zn2 Zn3 Sb1 154(5) 33_545 . . 25_655 ?
Zn2 Zn2 Zn3 Sb1 160(15) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Sb2 7(10) 32 . . . ?
Zn2 Zn2 Zn3 Sb2 -87(4) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn2 -152(10) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn2 115(4) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn2 83(13) 33_545 . . 29_655 ?
Zn2 Zn2 Zn3 Zn2 93(8) 32 . . 33_545 ?
Zn2 Zn2 Zn3 Zn2 176(7) 32 . . 29_655 ?
Zn2 Zn2 Zn3 Zn3 175(9) 32 . . 6_765 ?
Zn2 Zn2 Zn3 Zn3 82(4) 33_545 . . 6_765 ?
Zn2 Zn2 Zn3 Zn4 -60(10) 32 . . . ?
Zn2 Zn2 Zn3 Zn4 -153(4) 33_545 . . . ?
Zn2 Zn2 Zn3 Zn4 -53(17) 32 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 -107(13) 32 . . 25_655 ?
Zn2 Zn2 Zn3 Zn4 -147(15) 33_545 . . 17_554 ?
Zn2 Zn2 Zn3 Zn4 160(6) 33_545 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -70(6) 6_765 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 -160(17) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -129(17) 35_645 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 57(22) 32 . . 2_655 ?
Zn3 Zn2 Zn3 Sb1 72(3) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 112(22) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 13(21) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Sb1 -74(18) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Sb1 -15(7) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Sb2 -169(3) 6_765 . . . ?
Zn3 Zn2 Zn3 Sb2 132(19) 35_645 . . . ?
Zn3 Zn2 Zn3 Sb2 -41(19) 32 . . . ?
Zn3 Zn2 Zn3 Zn2 -82(4) 6_765 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 46(18) 32 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 -27(19) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn2 -141(20) 35_645 . . 33_545 ?
Zn3 Zn2 Zn3 Zn2 1(14) 6_765 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 128(11) 32 . . 29_655 ?
Zn3 Zn2 Zn3 Zn2 33(3) 6_765 . . 6_765 ?
Zn3 Zn2 Zn3 Zn2 160(19) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn2 -58(33) 35_645 . . 29_655 ?
Zn3 Zn2 Zn3 Zn3 127(18) 32 . . 6_765 ?
Zn3 Zn2 Zn3 Zn3 -59(21) 35_645 . . 6_765 ?
Zn3 Zn2 Zn3 Zn4 -155(23) 32 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 -108(19) 32 . . . ?
Zn3 Zn2 Zn3 Zn4 -101(21) 32 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 132(13) 6_765 . . 17_554 ?
Zn3 Zn2 Zn3 Zn4 66(19) 35_645 . . . ?
Zn3 Zn2 Zn3 Zn4 125(3) 6_765 . . . ?
Zn3 Zn2 Zn3 Zn4 19(15) 35_645 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 78(6) 6_765 . . 25_655 ?
Zn3 Zn2 Zn3 Zn4 72(24) 35_645 . . 17_554 ?
Zn4 Zn2 Zn3 Sb1 -148(4) 25_655 . . 2_655 ?
Zn4 Zn2 Zn3 Sb1 -93(8) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 -52(2) . . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -5(7) 25_655 . . 25_655 ?
Zn4 Zn2 Zn3 Sb1 -140(6) . . . 33_545 ?
Zn4 Zn2 Zn3 Sb1 165(6) . . . 2_655 ?
Zn4 Zn2 Zn3 Sb2 66.5(16) . . . . ?
Zn4 Zn2 Zn3 Sb2 113(5) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn2 -124(15) . . . 29_655 ?
Zn4 Zn2 Zn3 Zn2 -92(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn2 -160(6) 25_655 . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 153(4) . . . 33_545 ?
Zn4 Zn2 Zn3 Zn2 -45(5) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn2 -77(18) 25_655 . . 29_655 ?
Zn4 Zn2 Zn3 Zn3 -125(3) . . . 6_765 ?
Zn4 Zn2 Zn3 Zn3 -78(6) 25_655 . . 6_765 ?
Zn4 Zn2 Zn3 Zn4 54(15) 25_655 . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 47(5) 25_655 . . . ?
Zn4 Zn2 Zn3 Zn4 7(12) . . . 17_554 ?
Zn4 Zn2 Zn3 Zn4 -47(5) . . . 25_655 ?
