# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_32323
_database_code_depnum_ccdc_archive 'CCDC 1829254'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Hg Na7 S12 Sb5'
_chemical_formula_weight         1354.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'

_cell_length_a                   14.537(9)
_cell_length_b                   14.537(9)
_cell_length_c                   9.815(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1796(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1366
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.33

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_exptl_absorpt_coefficient_mu    13.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2996
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             705
_reflns_number_gt                623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0435P)²+30.9341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         705
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.88113(4) 0.05828(4) 0.17102(5) 0.0241(3) Uani 0.17 1 d P . .
Sb1 Sb 0.88113(4) 0.05828(4) 0.17102(5) 0.0241(3) Uani 0.83 1 d P . .
Na1 Na 1.0000 0.0000 0.5000 0.0084(13) Uani 1 6 d S . .
Na2 Na 1.1059(2) 0.3632(2) 0.1609(3) 0.0185(8) Uani 1 1 d . . .
S1 S 1.04703(12) 0.16772(12) 0.3047(2) 0.0115(4) Uani 1 1 d . . .
S2 S 0.76344(13) 0.08758(12) 0.31068(19) 0.0134(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S2 2.391(2) . ?
Hg1 S1 2.496(2) . ?
Hg1 S1 2.673(2) 2_645 ?
Hg1 S2 2.962(2) 13_655 ?
Na1 S1 2.902(3) 2_645 ?
Na1 S1 2.902(3) 11_666 ?
Na1 S1 2.902(3) 3_765 ?
Na1 S1 2.902(3) . ?
Na1 S1 2.902(3) 12_546 ?
Na1 S1 2.902(3) 10_756 ?
Na1 Na2 3.976(4) 17 ?
Na1 Na2 3.976(4) 5_645 ?
Na1 Na2 3.976(4) 16_755 ?
Na1 Na2 3.976(4) 4_445 ?
Na1 Na2 3.977(4) 18_535 ?
Na1 Na2 3.977(4) 6_665 ?
Na2 S2 2.821(4) 18_545 ?
Na2 S2 2.842(4) 8_644 ?
Na2 S1 2.892(4) . ?
Na2 S2 2.900(4) 13_655 ?
Na2 S1 2.995(4) 8_644 ?
Na2 S1 3.081(4) 16_755 ?
Na2 Na1 3.976(4) 7_554 ?
Na2 Na2 3.978(4) 15_545 ?
Na2 Na2 3.978(4) 14_565 ?
Na2 Na2 4.047(4) 8_644 ?
Na2 Na2 4.047(4) 6_665 ?
Na2 Na2 4.106(7) 16_755 ?
S1 Sb1 2.673(2) 3_765 ?
S1 Hg1 2.673(2) 3_765 ?
S1 Na2 2.995(4) 6_665 ?
S1 Na2 3.081(4) 16_755 ?
S2 Na2 2.821(4) 17 ?
S2 Na2 2.842(4) 6_665 ?
S2 Na2 2.900(4) 13_655 ?
S2 Hg1 2.962(2) 13_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
S2 Hg1 S1 97.73(8) . . ?
S2 Hg1 S1 91.52(7) . 2_645 ?
S1 Hg1 S1 93.69(9) . 2_645 ?
S2 Hg1 S2 82.88(8) . 13_655 ?
S1 Hg1 S2 92.65(7) . 13_655 ?
S1 Hg1 S2 172.06(5) 2_645 13_655 ?
S1 Na1 S1 180.00(8) 2_645 11_666 ?
S1 Na1 S1 81.10(8) 2_645 3_765 ?
S1 Na1 S1 98.90(8) 11_666 3_765 ?
S1 Na1 S1 81.10(8) 2_645 . ?
S1 Na1 S1 98.90(8) 11_666 . ?
S1 Na1 S1 81.10(8) 3_765 . ?
S1 Na1 S1 98.90(8) 2_645 12_546 ?
S1 Na1 S1 81.10(8) 11_666 12_546 ?
S1 Na1 S1 180.0 3_765 12_546 ?
S1 Na1 S1 98.90(8) . 12_546 ?
S1 Na1 S1 98.90(8) 2_645 10_756 ?
S1 Na1 S1 81.10(8) 11_666 10_756 ?
S1 Na1 S1 98.90(8) 3_765 10_756 ?
S1 Na1 S1 180.00(5) . 10_756 ?
S1 Na1 S1 81.10(8) 12_546 10_756 ?
S1 Na1 Na2 50.30(6) 2_645 17 ?
S1 Na1 Na2 129.70(6) 11_666 17 ?
S1 Na1 Na2 131.40(6) 3_765 17 ?
S1 Na1 Na2 90.33(5) . 17 ?
S1 Na1 Na2 48.60(6) 12_546 17 ?
S1 Na1 Na2 89.67(5) 10_756 17 ?
S1 Na1 Na2 129.70(6) 2_645 5_645 ?
S1 Na1 Na2 50.30(6) 11_666 5_645 ?
S1 Na1 Na2 48.60(6) 3_765 5_645 ?
S1 Na1 Na2 89.67(5) . 5_645 ?
S1 Na1 Na2 131.40(6) 12_546 5_645 ?
S1 Na1 Na2 90.33(5) 10_756 5_645 ?
Na2 Na1 Na2 180.0 17 5_645 ?
S1 Na1 Na2 131.40(6) 2_645 16_755 ?
S1 Na1 Na2 48.60(6) 11_666 16_755 ?
S1 Na1 Na2 90.33(5) 3_765 16_755 ?
S1 Na1 Na2 50.30(6) . 16_755 ?
S1 Na1 Na2 89.67(5) 12_546 16_755 ?
S1 Na1 Na2 129.70(6) 10_756 16_755 ?
Na2 Na1 Na2 119.981(2) 17 16_755 ?
Na2 Na1 Na2 60.019(2) 5_645 16_755 ?
S1 Na1 Na2 48.60(6) 2_645 4_445 ?
S1 Na1 Na2 131.40(6) 11_666 4_445 ?
S1 Na1 Na2 89.67(5) 3_765 4_445 ?
S1 Na1 Na2 129.70(6) . 4_445 ?
S1 Na1 Na2 90.33(5) 12_546 4_445 ?
S1 Na1 Na2 50.30(6) 10_756 4_445 ?
Na2 Na1 Na2 60.019(2) 17 4_445 ?
Na2 Na1 Na2 119.981(2) 5_645 4_445 ?
Na2 Na1 Na2 180.0 16_755 4_445 ?
S1 Na1 Na2 90.33(5) 2_645 18_535 ?
S1 Na1 Na2 89.67(5) 11_666 18_535 ?
S1 Na1 Na2 50.30(6) 3_765 18_535 ?
S1 Na1 Na2 131.40(6) . 18_535 ?
S1 Na1 Na2 129.70(6) 12_546 18_535 ?
S1 Na1 Na2 48.60(6) 10_756 18_535 ?
Na2 Na1 Na2 119.979(2) 17 18_535 ?
Na2 Na1 Na2 60.021(2) 5_645 18_535 ?
Na2 Na1 Na2 119.979(2) 16_755 18_535 ?
Na2 Na1 Na2 60.021(2) 4_445 18_535 ?
S1 Na1 Na2 89.67(5) 2_645 6_665 ?
S1 Na1 Na2 90.33(5) 11_666 6_665 ?
S1 Na1 Na2 129.70(6) 3_765 6_665 ?
S1 Na1 Na2 48.60(6) . 6_665 ?
S1 Na1 Na2 50.30(6) 12_546 6_665 ?
S1 Na1 Na2 131.40(6) 10_756 6_665 ?
Na2 Na1 Na2 60.021(2) 17 6_665 ?
Na2 Na1 Na2 119.979(2) 5_645 6_665 ?
Na2 Na1 Na2 60.021(2) 16_755 6_665 ?
Na2 Na1 Na2 119.979(2) 4_445 6_665 ?
Na2 Na1 Na2 180.0 18_535 6_665 ?
S2 Na2 S2 166.60(12) 18_545 8_644 ?
S2 Na2 S1 93.09(11) 18_545 . ?
S2 Na2 S1 94.69(10) 8_644 . ?
S2 Na2 S2 89.17(9) 18_545 13_655 ?
S2 Na2 S2 102.20(11) 8_644 13_655 ?
S1 Na2 S2 86.30(10) . 13_655 ?
S2 Na2 S1 95.09(11) 18_545 8_644 ?
S2 Na2 S1 78.15(10) 8_644 8_644 ?
S1 Na2 S1 170.71(13) . 8_644 ?
S2 Na2 S1 89.42(10) 13_655 8_644 ?
S2 Na2 S1 75.85(10) 18_545 16_755 ?
S2 Na2 S1 92.82(11) 8_644 16_755 ?
S1 Na2 S1 93.20(10) . 16_755 ?
S2 Na2 S1 164.96(11) 13_655 16_755 ?
S1 Na2 S1 93.06(11) 8_644 16_755 ?
S2 Na2 Na1 83.61(7) 18_545 7_554 ?
S2 Na2 Na1 83.36(7) 8_644 7_554 ?
S1 Na2 Na1 139.17(10) . 7_554 ?
S2 Na2 Na1 134.12(9) 13_655 7_554 ?
S1 Na2 Na1 46.61(6) 8_644 7_554 ?
S1 Na2 Na1 46.44(6) 16_755 7_554 ?
S2 Na2 Na2 124.02(12) 18_545 15_545 ?
S2 Na2 Na2 45.17(8) 8_644 15_545 ?
S1 Na2 Na2 90.10(10) . 15_545 ?
S2 Na2 Na2 146.78(13) 13_655 15_545 ?
S1 Na2 Na2 88.97(7) 8_644 15_545 ?
S1 Na2 Na2 48.18(6) 16_755 15_545 ?
Na1 Na2 Na2 59.988(1) 7_554 15_545 ?
S2 Na2 Na2 45.59(8) 18_545 14_565 ?
S2 Na2 Na2 128.07(11) 8_644 14_565 ?
S1 Na2 Na2 137.20(12) . 14_565 ?
S2 Na2 Na2 83.07(9) 13_655 14_565 ?
S1 Na2 Na2 50.05(7) 8_644 14_565 ?
S1 Na2 Na2 87.17(7) 16_755 14_565 ?
Na1 Na2 Na2 59.991(1) 7_554 14_565 ?
Na2 Na2 Na2 119.919(9) 15_545 14_565 ?
S2 Na2 Na2 97.05(13) 18_545 8_644 ?
S2 Na2 Na2 86.50(10) 8_644 8_644 ?
S1 Na2 Na2 128.93(11) . 8_644 ?
S2 Na2 Na2 44.20(6) 13_655 8_644 ?
S1 Na2 Na2 45.52(8) 8_644 8_644 ?
S1 Na2 Na2 137.81(12) 16_755 8_644 ?
Na1 Na2 Na2 91.78(9) 7_554 8_644 ?
Na2 Na2 Na2 122.82(10) 15_545 8_644 ?
Na2 Na2 Na2 61.54(11) 14_565 8_644 ?
S2 Na2 Na2 45.76(6) 18_545 6_665 ?
S2 Na2 Na2 142.08(12) 8_644 6_665 ?
S1 Na2 Na2 47.65(8) . 6_665 ?
S2 Na2 Na2 82.35(12) 13_655 6_665 ?
S1 Na2 Na2 139.77(11) 8_644 6_665 ?
S1 Na2 Na2 86.22(10) 16_755 6_665 ?
Na1 Na2 Na2 120.51(8) 7_554 6_665 ?
Na2 Na2 Na2 118.46(11) 15_545 6_665 ?
Na2 Na2 Na2 89.79(10) 14_565 6_665 ?
Na2 Na2 Na2 118.70(11) 8_644 6_665 ?
S2 Na2 Na2 81.63(13) 18_545 16_755 ?
S2 Na2 Na2 95.42(13) 8_644 16_755 ?
S1 Na2 Na2 48.52(7) . 16_755 ?
S2 Na2 Na2 132.78(13) 13_655 16_755 ?
S1 Na2 Na2 137.31(13) 8_644 16_755 ?
S1 Na2 Na2 44.68(7) 16_755 16_755 ?
Na1 Na2 Na2 90.91(9) 7_554 16_755 ?
Na2 Na2 Na2 60.06(9) 15_545 16_755 ?
Na2 Na2 Na2 118.66(13) 14_565 16_755 ?
Na2 Na2 Na2 176.86(14) 8_644 16_755 ?
Na2 Na2 Na2 58.40(9) 6_665 16_755 ?
Hg1 S1 Sb1 99.17(8) . 3_765 ?
Hg1 S1 Hg1 99.17(8) . 3_765 ?
Sb1 S1 Hg1 0.00(3) 3_765 3_765 ?
Hg1 S1 Na2 94.98(9) . . ?
Sb1 S1 Na2 96.91(9) 3_765 . ?
Hg1 S1 Na2 96.91(9) 3_765 . ?
Hg1 S1 Na1 93.73(7) . . ?
Sb1 S1 Na1 90.10(7) 3_765 . ?
Hg1 S1 Na1 90.10(7) 3_765 . ?
Na2 S1 Na1 167.81(9) . . ?
Hg1 S1 Na2 89.09(9) . 6_665 ?
Sb1 S1 Na2 170.56(9) 3_765 6_665 ?
Hg1 S1 Na2 170.56(9) 3_765 6_665 ?
Na2 S1 Na2 86.84(10) . 6_665 ?
Na1 S1 Na2 84.79(9) . 6_665 ?
Hg1 S1 Na2 170.59(9) . 16_755 ?
Sb1 S1 Na2 89.77(9) 3_765 16_755 ?
Hg1 S1 Na2 89.77(9) 3_765 16_755 ?
Na2 S1 Na2 86.80(10) . 16_755 ?
Na1 S1 Na2 83.25(9) . 16_755 ?
Na2 S1 Na2 81.77(7) 6_665 16_755 ?
Hg1 S2 Na2 102.40(10) . 17 ?
Hg1 S2 Na2 94.95(10) . 6_665 ?
Na2 S2 Na2 89.24(11) 17 6_665 ?
Hg1 S2 Na2 103.54(10) . 13_655 ?
Na2 S2 Na2 90.04(7) 17 13_655 ?
Na2 S2 Na2 161.21(11) 6_665 13_655 ?
Hg1 S2 Hg1 97.12(8) . 13_655 ?
Na2 S2 Hg1 160.48(9) 17 13_655 ?
Na2 S2 Hg1 88.91(9) 6_665 13_655 ?
Na2 S2 Hg1 85.54(8) 13_655 13_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.258
####################################################################### 
# 
# 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_eew
_database_code_depnum_ccdc_archive 'CCDC 1829256'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd Na7 S12 Sb5'
_chemical_formula_weight         1266.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ' Trigonal'
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'

_cell_length_a                   14.531(2)
_cell_length_b                   14.531(2)
_cell_length_c                   9.845(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1800.3(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    779
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716
_exptl_absorpt_coefficient_mu    7.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3793
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.68
_reflns_number_total             932
_reflns_number_gt                730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0202P)²+16.7106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         932
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.54763(3) 0.15618(3) 0.00415(4) 0.02375(17) Uani 0.83 1 d P . .
Cd1 Cd 0.54763(3) 0.15618(3) 0.00415(4) 0.02375(17) Uani 0.17 1 d P . .
Na1 Na 0.6667 0.3333 0.3333 0.0188(12) Uani 1 6 d S . .
Na2 Na 0.36222(18) 0.10515(17) 0.3391(2) 0.0227(5) Uani 1 1 d . . .
S1 S 0.42962(11) 0.00812(13) 0.14463(14) 0.0206(3) Uani 1 1 d . . .
S2 S 0.49858(11) 0.28625(11) 0.13871(14) 0.0180(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 S1 2.4068(16) . ?
Sb1 S2 2.5056(15) 2_655 ?
Sb1 S2 2.6800(15) . ?
Na1 S2 2.9041(15) 17 ?
Na1 S2 2.9041(15) 2_655 ?
Na1 S2 2.9041(15) 18_545 ?
Na1 S2 2.9041(15) 3_665 ?
Na1 S2 2.9041(15) . ?
Na1 S2 2.9042(15) 16_655 ?
Na1 Na2 3.987(2) 17 ?
Na1 Na2 3.987(2) 2_655 ?
Na1 Na2 3.987(2) 3_665 ?
Na1 Na2 3.987(2) 16_655 ?
Na1 Na2 3.987(2) 18_545 ?
Na2 S1 2.827(3) . ?
Na2 S1 2.844(3) 17 ?
Na2 S2 2.883(3) 13 ?
Na2 S1 2.890(3) 6 ?
Na2 S2 3.000(3) 18_545 ?
Na2 S2 3.087(3) . ?
Na2 Na2 3.989(2) 17 ?
Na2 Na2 3.989(2) 18_545 ?
Na2 Na2 4.047(2) 6 ?
Na2 Na2 4.047(2) 8_544 ?
Na2 Na2 4.114(5) 13 ?
S1 Na2 2.844(3) 18_545 ?
S1 Na2 2.890(3) 8_544 ?
S1 Cd1 2.9569(16) 10_655 ?
S2 Cd1 2.5056(15) 3_665 ?
S2 Sb1 2.5056(15) 3_665 ?
S2 Na2 2.883(3) 13 ?
S2 Na2 3.000(3) 17 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Sb1 S2 97.30(5) . 2_655 ?
S1 Sb1 S2 91.40(5) . . ?
S2 Sb1 S2 93.53(6) 2_655 . ?
S2 Na1 S2 180.0 17 2_655 ?
S2 Na1 S2 81.20(4) 17 18_545 ?
S2 Na1 S2 98.80(4) 2_655 18_545 ?
S2 Na1 S2 98.80(4) 17 3_665 ?
S2 Na1 S2 81.20(4) 2_655 3_665 ?
S2 Na1 S2 180.0 18_545 3_665 ?
S2 Na1 S2 98.80(4) 17 . ?
S2 Na1 S2 81.20(4) 2_655 . ?
S2 Na1 S2 98.80(4) 18_545 . ?
S2 Na1 S2 81.20(4) 3_665 . ?
S2 Na1 S2 81.20(4) 17 16_655 ?
S2 Na1 S2 98.80(4) 2_655 16_655 ?
S2 Na1 S2 81.20(4) 18_545 16_655 ?
S2 Na1 S2 98.80(4) 3_665 16_655 ?
S2 Na1 S2 180.0 . 16_655 ?
S2 Na1 Na2 50.26(4) 17 17 ?
S2 Na1 Na2 129.74(4) 2_655 17 ?
S2 Na1 Na2 90.30(4) 18_545 17 ?
S2 Na1 Na2 89.70(4) 3_665 17 ?
S2 Na1 Na2 48.54(4) . 17 ?
S2 Na1 Na2 131.46(4) 16_655 17 ?
S2 Na1 Na2 129.74(4) 17 2_655 ?
S2 Na1 Na2 50.26(4) 2_655 2_655 ?
S2 Na1 Na2 89.70(4) 18_545 2_655 ?
S2 Na1 Na2 90.30(4) 3_665 2_655 ?
S2 Na1 Na2 131.46(4) . 2_655 ?
S2 Na1 Na2 48.54(4) 16_655 2_655 ?
Na2 Na1 Na2 180.00(6) 17 2_655 ?
S2 Na1 Na2 48.54(4) 17 3_665 ?
S2 Na1 Na2 131.46(4) 2_655 3_665 ?
S2 Na1 Na2 129.74(4) 18_545 3_665 ?
S2 Na1 Na2 50.26(4) 3_665 3_665 ?
S2 Na1 Na2 90.30(4) . 3_665 ?
S2 Na1 Na2 89.70(4) 16_655 3_665 ?
Na2 Na1 Na2 60.020(2) 17 3_665 ?
Na2 Na1 Na2 119.980(2) 2_655 3_665 ?
S2 Na1 Na2 90.30(4) 17 16_655 ?
S2 Na1 Na2 89.70(4) 2_655 16_655 ?
S2 Na1 Na2 131.46(4) 18_545 16_655 ?
S2 Na1 Na2 48.54(4) 3_665 16_655 ?
S2 Na1 Na2 129.74(4) . 16_655 ?
S2 Na1 Na2 50.26(4) 16_655 16_655 ?
Na2 Na1 Na2 119.981(2) 17 16_655 ?
Na2 Na1 Na2 60.019(2) 2_655 16_655 ?
Na2 Na1 Na2 60.021(2) 3_665 16_655 ?
S2 Na1 Na2 131.46(4) 17 18_545 ?
S2 Na1 Na2 48.54(4) 2_655 18_545 ?
S2 Na1 Na2 50.26(4) 18_545 18_545 ?
S2 Na1 Na2 129.74(4) 3_665 18_545 ?
S2 Na1 Na2 89.70(4) . 18_545 ?
S2 Na1 Na2 90.30(4) 16_655 18_545 ?
Na2 Na1 Na2 119.980(2) 17 18_545 ?
Na2 Na1 Na2 60.019(2) 2_655 18_545 ?
Na2 Na1 Na2 180.0 3_665 18_545 ?
Na2 Na1 Na2 119.979(2) 16_655 18_545 ?
S1 Na2 S1 166.59(11) . 17 ?
S1 Na2 S2 93.00(8) . 13 ?
S1 Na2 S2 94.79(8) 17 13 ?
S1 Na2 S1 89.46(6) . 6 ?
S1 Na2 S1 101.86(8) 17 6 ?
S2 Na2 S1 86.72(8) 13 6 ?
S1 Na2 S2 94.93(8) . 18_545 ?
S1 Na2 S2 78.22(7) 17 18_545 ?
S2 Na2 S2 171.12(10) 13 18_545 ?
S1 Na2 S2 89.36(7) 6 18_545 ?
S1 Na2 S2 75.97(7) . . ?
S1 Na2 S2 92.72(7) 17 . ?
S2 Na2 S2 92.94(7) 13 . ?
S1 Na2 S2 165.40(9) 6 . ?
S2 Na2 S2 92.85(8) 18_545 . ?
S1 Na2 Na2 124.09(9) . 17 ?
S1 Na2 Na2 45.14(6) 17 17 ?
S2 Na2 Na2 89.95(8) 13 17 ?
S1 Na2 Na2 146.43(10) 6 17 ?
S2 Na2 Na2 88.91(5) 18_545 17 ?
S2 Na2 Na2 48.12(4) . 17 ?
S1 Na2 Na2 45.48(6) . 18_545 ?
S1 Na2 Na2 128.09(8) 17 18_545 ?
S2 Na2 Na2 137.09(9) 13 18_545 ?
S1 Na2 Na2 83.23(8) 6 18_545 ?
S2 Na2 Na2 50.01(4) 18_545 18_545 ?
S2 Na2 Na2 87.15(5) . 18_545 ?
Na2 Na2 Na2 119.920(7) 17 18_545 ?
S1 Na2 Na2 97.15(9) . 6 ?
S1 Na2 Na2 86.28(5) 17 6 ?
S2 Na2 Na2 129.51(9) 13 6 ?
S1 Na2 Na2 44.31(5) 6 6 ?
S2 Na2 Na2 45.34(6) 18_545 6 ?
S2 Na2 Na2 137.51(10) . 6 ?
Na2 Na2 Na2 122.48(8) 17 6 ?
Na2 Na2 Na2 61.59(9) 18_545 6 ?
S1 Na2 Na2 45.57(4) . 8_544 ?
S1 Na2 Na2 142.27(10) 17 8_544 ?
S2 Na2 Na2 47.75(6) 13 8_544 ?
S1 Na2 Na2 82.89(8) 6 8_544 ?
S2 Na2 Na2 139.51(9) 18_545 8_544 ?
S2 Na2 Na2 86.09(5) . 8_544 ?
Na2 Na2 Na2 118.41(9) 17 8_544 ?
Na2 Na2 Na2 89.55(8) 18_545 8_544 ?
Na2 Na2 Na2 119.10(7) 6 8_544 ?
S1 Na2 Na2 81.65(8) . 13 ?
S1 Na2 Na2 95.40(8) 17 13 ?
S2 Na2 Na2 48.53(6) 13 13 ?
S1 Na2 Na2 133.31(11) 6 13 ?
S2 Na2 Na2 136.86(10) 18_545 13 ?
S2 Na2 Na2 44.41(5) . 13 ?
Na2 Na2 Na2 59.90(7) 17 13 ?
Na2 Na2 Na2 118.42(10) 18_545 13 ?
Na2 Na2 Na2 177.47(11) 6 13 ?
Na2 Na2 Na2 58.51(6) 8_544 13 ?
Sb1 S1 Na2 102.30(7) . . ?
Sb1 S1 Na2 95.10(7) . 18_545 ?
Na2 S1 Na2 89.38(7) . 18_545 ?
Sb1 S1 Na2 103.01(7) . 8_544 ?
Na2 S1 Na2 90.12(4) . 8_544 ?
Na2 S1 Na2 161.57(9) 18_545 8_544 ?
Sb1 S1 Cd1 96.88(5) . 10_655 ?
Na2 S1 Cd1 160.83(8) . 10_655 ?
Na2 S1 Cd1 88.97(6) 18_545 10_655 ?
Na2 S1 Cd1 85.49(6) 8_544 10_655 ?
Cd1 S2 Sb1 0.00(2) 3_665 3_665 ?
Cd1 S2 Sb1 98.72(5) 3_665 . ?
Sb1 S2 Sb1 98.72(5) 3_665 . ?
Cd1 S2 Na2 94.61(6) 3_665 13 ?
Sb1 S2 Na2 94.61(6) 3_665 13 ?
Sb1 S2 Na2 96.67(6) . 13 ?
Cd1 S2 Na1 93.77(5) 3_665 . ?
Sb1 S2 Na1 93.77(5) 3_665 . ?
Sb1 S2 Na1 90.20(4) . . ?
Na2 S2 Na1 168.23(7) 13 . ?
Cd1 S2 Na2 89.32(6) 3_665 17 ?
Sb1 S2 Na2 89.32(6) 3_665 17 ?
Sb1 S2 Na2 170.88(7) . 17 ?
Na2 S2 Na2 86.91(7) 13 17 ?
Na1 S2 Na2 84.95(6) . 17 ?
Cd1 S2 Na2 170.94(7) 3_665 . ?
Sb1 S2 Na2 170.94(7) 3_665 . ?
Sb1 S2 Na2 89.91(6) . . ?
Na2 S2 Na2 87.06(7) 13 . ?
Na1 S2 Na2 83.39(6) . . ?
Na2 S2 Na2 81.87(4) 17 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.211
####################################################################### 
# 
# 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_333
_database_code_depnum_ccdc_archive 'CCDC 1829255'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na7 S12 Sb5 Zn'
_chemical_formula_weight         1219.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'

_cell_length_a                   14.4964(12)
_cell_length_b                   14.4964(12)
_cell_length_c                   9.8156(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1786.4(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1411
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.96

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1662
_exptl_absorpt_coefficient_mu    7.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3048
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         24.96
_reflns_number_total             701
_reflns_number_gt                638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+21.3986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00061(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         701
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.54766(3) 0.15617(3) 0.00430(3) 0.02474(15) Uani 0.83 1 d P . .
Zn1 Zn 0.54766(3) 0.15617(3) 0.00430(3) 0.02474(15) Uani 0.17 1 d P . .
Na1 Na 0.6667 0.3333 0.3333 0.0225(9) Uani 1 6 d S . .
Na2 Na 0.36223(15) 0.10544(14) 0.33888(19) 0.0272(4) Uani 1 1 d . . .
S1 S 0.42945(9) 0.00798(10) 0.14491(12) 0.0252(3) Uani 1 1 d . . .
S2 S 0.49837(9) 0.28608(9) 0.13921(12) 0.0220(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 S1 2.4031(13) . ?
Sb1 S2 2.5027(12) 2_655 ?
Sb1 S2 2.6752(12) . ?
Na1 S2 2.8948(12) 17 ?
Na1 S2 2.8949(12) 2_655 ?
Na1 S2 2.8949(12) 18_545 ?
Na1 S2 2.8949(12) 3_665 ?
Na1 S2 2.8949(12) . ?
Na1 S2 2.8949(12) 16_655 ?
Na1 Na2 3.9766(19) 17 ?
Na1 Na2 3.9766(19) 2_655 ?
Na1 Na2 3.9766(19) 3_665 ?
Na1 Na2 3.9766(19) 16_655 ?
Na1 Na2 3.9767(19) 18_545 ?
Na2 S1 2.819(2) . ?
Na2 S1 2.834(2) 17 ?
Na2 S2 2.875(2) 13 ?
Na2 S1 2.886(2) 6 ?
Na2 S2 2.991(2) 18_545 ?
Na2 S2 3.070(2) . ?
Na2 Na2 3.9777(19) 17 ?
Na2 Na2 3.9778(19) 18_545 ?
Na2 Na2 4.0398(19) 6 ?
Na2 Na2 4.0398(19) 8_544 ?
Na2 Na2 4.095(4) 13 ?
S1 Na2 2.834(2) 18_545 ?
S1 Na2 2.886(2) 8_544 ?
S2 Zn1 2.5027(12) 3_665 ?
S2 Sb1 2.5027(12) 3_665 ?
S2 Na2 2.875(2) 13 ?
S2 Na2 2.991(2) 17 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Sb1 S2 97.30(4) . 2_655 ?
S1 Sb1 S2 91.31(4) . . ?
S2 Sb1 S2 93.55(5) 2_655 . ?
S2 Na1 S2 180.0 17 2_655 ?
S2 Na1 S2 81.38(4) 17 18_545 ?
S2 Na1 S2 98.62(4) 2_655 18_545 ?
S2 Na1 S2 98.62(4) 17 3_665 ?
S2 Na1 S2 81.38(4) 2_655 3_665 ?
S2 Na1 S2 180.0 18_545 3_665 ?
S2 Na1 S2 98.62(4) 17 . ?
S2 Na1 S2 81.38(4) 2_655 . ?
S2 Na1 S2 98.62(4) 18_545 . ?
S2 Na1 S2 81.38(4) 3_665 . ?
S2 Na1 S2 81.38(4) 17 16_655 ?
S2 Na1 S2 98.62(4) 2_655 16_655 ?
S2 Na1 S2 81.38(4) 18_545 16_655 ?
S2 Na1 S2 98.62(4) 3_665 16_655 ?
S2 Na1 S2 180.0 . 16_655 ?
S2 Na1 Na2 50.10(4) 17 17 ?
S2 Na1 Na2 129.90(4) 2_655 17 ?
S2 Na1 Na2 90.35(3) 18_545 17 ?
S2 Na1 Na2 89.65(3) 3_665 17 ?
S2 Na1 Na2 48.52(4) . 17 ?
S2 Na1 Na2 131.48(4) 16_655 17 ?
S2 Na1 Na2 129.90(4) 17 2_655 ?
S2 Na1 Na2 50.10(4) 2_655 2_655 ?
S2 Na1 Na2 89.65(3) 18_545 2_655 ?
S2 Na1 Na2 90.35(3) 3_665 2_655 ?
S2 Na1 Na2 131.48(4) . 2_655 ?
S2 Na1 Na2 48.52(4) 16_655 2_655 ?
Na2 Na1 Na2 180.0 17 2_655 ?
S2 Na1 Na2 48.52(4) 17 3_665 ?
S2 Na1 Na2 131.48(4) 2_655 3_665 ?
S2 Na1 Na2 129.90(4) 18_545 3_665 ?
S2 Na1 Na2 50.10(4) 3_665 3_665 ?
S2 Na1 Na2 90.35(3) . 3_665 ?
S2 Na1 Na2 89.65(3) 16_655 3_665 ?
Na2 Na1 Na2 60.019(1) 17 3_665 ?
Na2 Na1 Na2 119.981(2) 2_655 3_665 ?
S2 Na1 Na2 90.35(3) 17 16_655 ?
S2 Na1 Na2 89.65(3) 2_655 16_655 ?
S2 Na1 Na2 131.48(4) 18_545 16_655 ?
S2 Na1 Na2 48.52(4) 3_665 16_655 ?
S2 Na1 Na2 129.90(4) . 16_655 ?
S2 Na1 Na2 50.10(4) 16_655 16_655 ?
Na2 Na1 Na2 119.983(2) 17 16_655 ?
Na2 Na1 Na2 60.018(1) 2_655 16_655 ?
Na2 Na1 Na2 60.020(1) 3_665 16_655 ?
S2 Na1 Na2 131.48(4) 17 18_545 ?
S2 Na1 Na2 48.52(4) 2_655 18_545 ?
S2 Na1 Na2 50.10(4) 18_545 18_545 ?
S2 Na1 Na2 129.90(4) 3_665 18_545 ?
S2 Na1 Na2 89.65(3) . 18_545 ?
S2 Na1 Na2 90.35(3) 16_655 18_545 ?
Na2 Na1 Na2 119.982(2) 17 18_545 ?
Na2 Na1 Na2 60.018(1) 2_655 18_545 ?
Na2 Na1 Na2 180.0 3_665 18_545 ?
Na2 Na1 Na2 119.980(1) 16_655 18_545 ?
S1 Na2 S1 166.73(9) . 17 ?
S1 Na2 S2 92.95(6) . 13 ?
S1 Na2 S2 94.84(6) 17 13 ?
S1 Na2 S1 89.33(5) . 6 ?
S1 Na2 S1 101.81(7) 17 6 ?
S2 Na2 S1 86.77(6) 13 6 ?
S1 Na2 S2 94.74(6) . 18_545 ?
S1 Na2 S2 78.40(6) 17 18_545 ?
S2 Na2 S2 171.29(8) 13 18_545 ?
S1 Na2 S2 89.24(6) 6 18_545 ?
S1 Na2 S2 76.14(6) . . ?
S1 Na2 S2 92.72(6) 17 . ?
S2 Na2 S2 92.98(6) 13 . ?
S1 Na2 S2 165.44(8) 6 . ?
S2 Na2 S2 92.82(7) 18_545 . ?
S1 Na2 Na2 124.26(7) . 17 ?
S1 Na2 Na2 45.13(5) 17 17 ?
S2 Na2 Na2 90.08(7) 13 17 ?
S1 Na2 Na2 146.39(8) 6 17 ?
S2 Na2 Na2 88.96(4) 18_545 17 ?
S2 Na2 Na2 48.12(4) . 17 ?
S1 Na2 Na2 45.44(5) . 18_545 ?
S1 Na2 Na2 128.12(7) 17 18_545 ?
S2 Na2 Na2 137.01(8) 13 18_545 ?
S1 Na2 Na2 83.13(6) 6 18_545 ?
S2 Na2 Na2 49.85(4) 18_545 18_545 ?
S2 Na2 Na2 87.20(4) . 18_545 ?
Na2 Na2 Na2 119.925(5) 17 18_545 ?
S1 Na2 Na2 96.90(7) . 6 ?
S1 Na2 Na2 86.38(4) 17 6 ?
S2 Na2 Na2 129.55(7) 13 6 ?
S1 Na2 Na2 44.25(4) 6 6 ?
S2 Na2 Na2 45.28(5) 18_545 6 ?
S2 Na2 Na2 137.42(8) . 6 ?
Na2 Na2 Na2 122.47(6) 17 6 ?
Na2 Na2 Na2 61.42(7) 18_545 6 ?
S1 Na2 Na2 45.60(3) . 8_544 ?
S1 Na2 Na2 142.26(8) 17 8_544 ?
S2 Na2 Na2 47.67(5) 13 8_544 ?
S1 Na2 Na2 82.84(6) 6 8_544 ?
S2 Na2 Na2 139.34(7) 18_545 8_544 ?
S2 Na2 Na2 86.24(4) . 8_544 ?
Na2 Na2 Na2 118.58(7) 17 8_544 ?
Na2 Na2 Na2 89.55(7) 18_545 8_544 ?
Na2 Na2 Na2 118.94(6) 6 8_544 ?
S1 Na2 Na2 81.75(7) . 13 ?
S1 Na2 Na2 95.44(7) 17 13 ?
S2 Na2 Na2 48.48(5) 13 13 ?
S1 Na2 Na2 133.32(9) 6 13 ?
S2 Na2 Na2 136.95(8) 18_545 13 ?
S2 Na2 Na2 44.51(4) . 13 ?
Na2 Na2 Na2 60.03(6) 17 13 ?
Na2 Na2 Na2 118.48(8) 18_545 13 ?
Na2 Na2 Na2 177.37(9) 6 13 ?
Na2 Na2 Na2 58.54(5) 8_544 13 ?
Sb1 S1 Na2 102.16(6) . . ?
Sb1 S1 Na2 95.02(5) . 18_545 ?
Na2 S1 Na2 89.44(6) . 18_545 ?
Sb1 S1 Na2 103.03(6) . 8_544 ?
Na2 S1 Na2 90.15(3) . 8_544 ?
Na2 S1 Na2 161.62(8) 18_545 8_544 ?
Zn1 S2 Sb1 0.000(19) 3_665 3_665 ?
Zn1 S2 Sb1 98.61(4) 3_665 . ?
Sb1 S2 Sb1 98.61(4) 3_665 . ?
Zn1 S2 Na2 94.61(5) 3_665 13 ?
Sb1 S2 Na2 94.61(5) 3_665 13 ?
Sb1 S2 Na2 96.61(5) . 13 ?
Zn1 S2 Na1 93.67(4) 3_665 . ?
Sb1 S2 Na1 93.67(4) 3_665 . ?
Sb1 S2 Na1 90.13(3) . . ?
Na2 S2 Na1 168.42(6) 13 . ?
Zn1 S2 Na2 89.21(5) 3_665 17 ?
Sb1 S2 Na2 89.21(5) 3_665 17 ?
Sb1 S2 Na2 171.05(6) . 17 ?
Na2 S2 Na2 87.04(6) 13 17 ?
Na1 S2 Na2 84.99(5) . 17 ?
Zn1 S2 Na2 171.00(6) 3_665 . ?
Sb1 S2 Na2 171.00(6) 3_665 . ?
Sb1 S2 Na2 89.98(5) . . ?
Na2 S2 Na2 87.02(6) 13 . ?
Na1 S2 Na2 83.57(5) . . ?
Na2 S2 Na2 82.03(3) 17 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.119
