# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_333
_database_code_depnum_ccdc_archive 'CCDC 1845015'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga Na3 S4 Zn'
_chemical_formula_weight         332.30

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'
Ga Ga 0.2307 1.6083 '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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   12.871(10)
_cell_length_b                   12.871(10)
_cell_length_c                   18.56(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3074(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1611
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    7.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5753
_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            8651
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.79
_reflns_number_total             912
_reflns_number_gt                721
_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)+(0.0218P)²+15.0853P] 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       0.00017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         912
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0565
_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
Ga1 Ga 0.12251(3) 0.67137(3) 0.06186(2) 0.01672(15) Uani 0.50 1 d P . .
Zn1 Zn 0.12251(3) 0.67137(3) 0.06186(2) 0.01672(15) Uani 0.50 1 d P . .
S1 S 0.2500 0.58192(10) 0.0000 0.0190(3) Uani 1 2 d S . .
S2 S 0.04605(8) 0.53989(7) 0.12619(5) 0.0245(2) Uani 1 1 d . . .
S3 S 0.0000 0.7500 -0.01421(7) 0.0213(3) Uani 1 2 d S . .
Na1 Na 0.11691(14) 0.63309(14) -0.1250 0.0366(6) Uani 1 2 d S . .
Na2 Na 0.1285(2) 0.91009(19) -0.01373(17) 0.0880(11) 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
Ga1 S2 2.2734(19) 20_666 ?
Ga1 S2 2.2929(19) . ?
Ga1 S1 2.3101(18) . ?
Ga1 S3 2.3459(19) . ?
Ga1 Na2 3.481(3) 26_545 ?
Ga1 Na1 3.587(3) 12_454 ?
S1 Zn1 2.3101(18) 5 ?
S1 Ga1 2.3101(18) 5 ?
S1 Na2 2.721(3) 26_545 ?
S1 Na2 2.721(3) 30_545 ?
S1 Na1 2.958(3) 12_454 ?
S1 Na1 2.958(3) . ?
S2 Zn1 2.2734(19) 27_465 ?
S2 Ga1 2.2734(19) 27_465 ?
S2 Na2 2.876(4) 26_545 ?
S2 Na1 3.059(3) 17_565 ?
S2 Na2 3.126(4) 27_465 ?
S2 Na2 3.262(4) 32_455 ?
S3 Zn1 2.3459(19) 10_464 ?
S3 Ga1 2.3459(19) 10_464 ?
S3 Na2 2.642(3) 10_464 ?
S3 Na2 2.642(3) . ?
S3 Na1 2.959(3) 10_464 ?
S3 Na1 2.959(3) . ?
Na1 S1 2.958(3) 11_544 ?
Na1 S3 2.959(3) 7_454 ?
Na1 S2 3.059(3) 17_565 ?
Na1 S2 3.059(3) 24_565 ?
Na1 Zn1 3.503(5) 16_554 ?
Na1 Ga1 3.503(5) 16_554 ?
Na1 Zn1 3.587(3) 11_544 ?
Na1 Ga1 3.587(3) 11_544 ?
Na1 Zn1 3.587(3) 5 ?
Na2 S1 2.721(3) 26 ?
Na2 S2 2.876(4) 26 ?
Na2 S2 3.126(4) 20_666 ?
Na2 Na2 3.169(5) 5 ?
Na2 S2 3.262(4) 24_565 ?
Na2 Ga1 3.481(3) 26 ?
Na2 Zn1 3.481(3) 26 ?
Na2 Zn1 3.675(4) 10_464 ?
Na2 Na1 3.815(4) 10_464 ?
Na2 Na1 3.859(5) 26 ?

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 Ga1 S2 118.07(9) 20_666 . ?
S2 Ga1 S1 104.52(5) 20_666 . ?
S2 Ga1 S1 101.29(6) . . ?
S2 Ga1 S3 109.46(5) 20_666 . ?
S2 Ga1 S3 110.07(5) . . ?
S1 Ga1 S3 113.17(9) . . ?
S2 Ga1 Na2 143.21(6) 20_666 26_545 ?
S2 Ga1 Na2 55.24(7) . 26_545 ?
S1 Ga1 Na2 51.33(5) . 26_545 ?
S3 Ga1 Na2 106.10(7) . 26_545 ?
S2 Ga1 Na1 57.86(4) 20_666 12_454 ?
S2 Ga1 Na1 97.46(6) . 12_454 ?
S1 Ga1 Na1 55.22(6) . 12_454 ?
S3 Ga1 Na1 152.17(4) . 12_454 ?
Na2 Ga1 Na1 86.00(6) 26_545 12_454 ?
Ga1 S1 Zn1 120.21(6) . 5 ?
Ga1 S1 Ga1 120.21(6) . 5 ?
Zn1 S1 Ga1 0.00(2) 5 5 ?
Ga1 S1 Na2 87.15(5) . 26_545 ?
Zn1 S1 Na2 149.32(7) 5 26_545 ?
Ga1 S1 Na2 149.32(7) 5 26_545 ?
Ga1 S1 Na2 149.32(7) . 30_545 ?
Zn1 S1 Na2 87.15(5) 5 30_545 ?
Ga1 S1 Na2 87.15(5) 5 30_545 ?
Na2 S1 Na2 71.23(12) 26_545 30_545 ?
Ga1 S1 Na1 84.88(7) . 12_454 ?
Zn1 S1 Na1 82.38(10) 5 12_454 ?
Ga1 S1 Na1 82.38(10) 5 12_454 ?
Na2 S1 Na1 116.13(10) 26_545 12_454 ?
Na2 S1 Na1 85.50(8) 30_545 12_454 ?
Ga1 S1 Na1 82.38(10) . . ?
Zn1 S1 Na1 84.88(7) 5 . ?
Ga1 S1 Na1 84.88(7) 5 . ?
Na2 S1 Na1 85.50(8) 26_545 . ?
Na2 S1 Na1 116.13(10) 30_545 . ?
Na1 S1 Na1 154.27(8) 12_454 . ?
Zn1 S2 Ga1 0.00(2) 27_465 27_465 ?
Zn1 S2 Ga1 101.55(6) 27_465 . ?
Ga1 S2 Ga1 101.55(6) 27_465 . ?
Zn1 S2 Na2 156.27(8) 27_465 26_545 ?
Ga1 S2 Na2 156.27(8) 27_465 26_545 ?
Ga1 S2 Na2 83.84(9) . 26_545 ?
Zn1 S2 Na1 83.14(5) 27_465 17_565 ?
Ga1 S2 Na1 83.14(5) 27_465 17_565 ?
Ga1 S2 Na1 145.87(6) . 17_565 ?
Na2 S2 Na1 79.92(6) 26_545 17_565 ?
Zn1 S2 Na2 75.63(8) 27_465 27_465 ?
Ga1 S2 Na2 75.63(8) 27_465 27_465 ?
Ga1 S2 Na2 88.60(11) . 27_465 ?
Na2 S2 Na2 127.90(10) 26_545 27_465 ?
Na1 S2 Na2 124.92(8) 17_565 27_465 ?
Zn1 S2 Na2 108.47(10) 27_465 32_455 ?
Ga1 S2 Na2 108.47(10) 27_465 32_455 ?
Ga1 S2 Na2 127.08(6) . 32_455 ?
Na2 S2 Na2 85.32(13) 26_545 32_455 ?
Na1 S2 Na2 81.35(6) 17_565 32_455 ?
Na2 S2 Na2 59.43(9) 27_465 32_455 ?
Zn1 S3 Ga1 106.01(11) 10_464 . ?
Zn1 S3 Ga1 0.000(14) 10_464 10_464 ?
Ga1 S3 Ga1 106.01(11) . 10_464 ?
Zn1 S3 Na2 85.05(6) 10_464 10_464 ?
Ga1 S3 Na2 94.72(8) . 10_464 ?
Ga1 S3 Na2 85.05(6) 10_464 10_464 ?
Zn1 S3 Na2 94.72(8) 10_464 . ?
Ga1 S3 Na2 85.05(6) . . ?
Ga1 S3 Na2 94.72(8) 10_464 . ?
Na2 S3 Na2 179.62(15) 10_464 . ?
Zn1 S3 Na1 81.77(10) 10_464 10_464 ?
Ga1 S3 Na1 168.33(3) . 10_464 ?
Ga1 S3 Na1 81.77(10) 10_464 10_464 ?
Na2 S3 Na1 94.62(8) 10_464 10_464 ?
Na2 S3 Na1 85.65(6) . 10_464 ?
Zn1 S3 Na1 168.33(3) 10_464 . ?
Ga1 S3 Na1 81.77(10) . . ?
Ga1 S3 Na1 168.33(3) 10_464 . ?
Na2 S3 Na1 85.65(6) 10_464 . ?
Na2 S3 Na1 94.62(8) . . ?
Na1 S3 Na1 91.98(12) 10_464 . ?
S1 Na1 S1 110.92(12) 11_544 . ?
S1 Na1 S3 82.11(2) 11_544 7_454 ?
S1 Na1 S3 162.30(6) . 7_454 ?
S1 Na1 S3 162.30(6) 11_544 . ?
S1 Na1 S3 82.11(2) . . ?
S3 Na1 S3 88.02(12) 7_454 . ?
S1 Na1 S2 74.07(4) 11_544 17_565 ?
S1 Na1 S2 103.93(5) . 17_565 ?
S3 Na1 S2 90.94(4) 7_454 17_565 ?
S3 Na1 S2 91.52(4) . 17_565 ?
S1 Na1 S2 103.93(5) 11_544 24_565 ?
S1 Na1 S2 74.07(4) . 24_565 ?
S3 Na1 S2 91.52(4) 7_454 24_565 ?
S3 Na1 S2 90.94(4) . 24_565 ?
S2 Na1 S2 176.58(10) 17_565 24_565 ?
S1 Na1 Zn1 40.81(5) 11_544 16_554 ?
S1 Na1 Zn1 148.56(9) . 16_554 ?
S3 Na1 Zn1 41.51(5) 7_454 16_554 ?
S3 Na1 Zn1 128.80(10) . 16_554 ?
S2 Na1 Zn1 83.19(2) 17_565 16_554 ?
S2 Na1 Zn1 97.10(2) 24_565 16_554 ?
S1 Na1 Ga1 40.81(5) 11_544 16_554 ?
S1 Na1 Ga1 148.56(9) . 16_554 ?
S3 Na1 Ga1 41.51(5) 7_454 16_554 ?
S3 Na1 Ga1 128.80(10) . 16_554 ?
S2 Na1 Ga1 83.19(2) 17_565 16_554 ?
S2 Na1 Ga1 97.10(2) 24_565 16_554 ?
Zn1 Na1 Ga1 0.000(13) 16_554 16_554 ?
S1 Na1 Zn1 39.90(2) 11_544 11_544 ?
S1 Na1 Zn1 97.33(8) . 11_544 ?
S3 Na1 Zn1 100.30(6) 7_454 11_544 ?
S3 Na1 Zn1 129.246(18) . 11_544 ?
S2 Na1 Zn1 39.00(3) 17_565 11_544 ?
S2 Na1 Zn1 138.03(7) 24_565 11_544 ?
Zn1 Na1 Zn1 68.78(3) 16_554 11_544 ?
Ga1 Na1 Zn1 68.78(3) 16_554 11_544 ?
S1 Na1 Ga1 39.90(2) 11_544 11_544 ?
S1 Na1 Ga1 97.33(8) . 11_544 ?
S3 Na1 Ga1 100.30(6) 7_454 11_544 ?
S3 Na1 Ga1 129.246(18) . 11_544 ?
S2 Na1 Ga1 39.00(3) 17_565 11_544 ?
S2 Na1 Ga1 138.03(7) 24_565 11_544 ?
Zn1 Na1 Ga1 68.78(3) 16_554 11_544 ?
Ga1 Na1 Ga1 68.78(3) 16_554 11_544 ?
Zn1 Na1 Ga1 0.000(17) 11_544 11_544 ?
S1 Na1 Zn1 97.33(8) 11_544 5 ?
S1 Na1 Zn1 39.90(2) . 5 ?
S3 Na1 Zn1 129.246(18) 7_454 5 ?
S3 Na1 Zn1 100.30(6) . 5 ?
S2 Na1 Zn1 138.03(7) 17_565 5 ?
S2 Na1 Zn1 39.00(3) 24_565 5 ?
Zn1 Na1 Zn1 117.24(4) 16_554 5 ?
Ga1 Na1 Zn1 117.24(4) 16_554 5 ?
Zn1 Na1 Zn1 111.32(7) 11_544 5 ?
Ga1 Na1 Zn1 111.32(7) 11_544 5 ?
S3 Na2 S1 173.75(15) . 26 ?
S3 Na2 S2 102.69(8) . 26 ?
S1 Na2 S2 78.92(7) 26 26 ?
S3 Na2 S2 81.19(7) . 20_666 ?
S1 Na2 S2 96.44(8) 26 20_666 ?
S2 Na2 S2 171.54(13) 26 20_666 ?
S3 Na2 Na2 128.20(6) . 5 ?
S1 Na2 Na2 54.38(6) 26 5 ?
S2 Na2 Na2 118.74(13) 26 5 ?
S2 Na2 Na2 62.42(8) 20_666 5 ?
S3 Na2 S2 92.62(9) . 24_565 ?
S1 Na2 S2 93.35(8) 26 24_565 ?
S2 Na2 S2 92.41(13) 26 24_565 ?
S2 Na2 S2 94.94(12) 20_666 24_565 ?
Na2 Na2 S2 58.15(10) 5 24_565 ?
S3 Na2 Ga1 137.63(9) . 26 ?
S1 Na2 Ga1 41.52(4) 26 26 ?
S2 Na2 Ga1 40.92(4) 26 26 ?
S2 Na2 Ga1 132.12(9) 20_666 26 ?
Na2 Na2 Ga1 93.62(6) 5 26 ?
S2 Na2 Ga1 106.75(9) 24_565 26 ?
S3 Na2 Zn1 137.63(9) . 26 ?
S1 Na2 Zn1 41.52(4) 26 26 ?
S2 Na2 Zn1 40.92(4) 26 26 ?
S2 Na2 Zn1 132.12(9) 20_666 26 ?
Na2 Na2 Zn1 93.62(6) 5 26 ?
S2 Na2 Zn1 106.75(9) 24_565 26 ?
Ga1 Na2 Zn1 0.000(18) 26 26 ?
S3 Na2 Zn1 39.51(5) . 10_464 ?
S1 Na2 Zn1 134.55(12) 26 10_464 ?
S2 Na2 Zn1 96.79(9) 26 10_464 ?
S2 Na2 Zn1 81.36(8) 20_666 10_464 ?
Na2 Na2 Zn1 143.74(14) 5 10_464 ?
S2 Na2 Zn1 132.10(8) 24_565 10_464 ?
Ga1 Na2 Zn1 110.74(8) 26 10_464 ?
Zn1 Na2 Zn1 110.74(8) 26 10_464 ?
S3 Na2 Na1 50.67(5) . 10_464 ?
S1 Na2 Na1 130.17(8) 26 10_464 ?
S2 Na2 Na1 52.15(6) 26 10_464 ?
S2 Na2 Na1 130.68(8) 20_666 10_464 ?
Na2 Na2 Na1 154.74(16) 5 10_464 ?
S2 Na2 Na1 97.06(11) 24_565 10_464 ?
Ga1 Na2 Na1 89.05(7) 26 10_464 ?
Zn1 Na2 Na1 89.05(7) 26 10_464 ?
Zn1 Na2 Na1 55.74(9) 10_464 10_464 ?
S3 Na2 Na1 123.93(12) . 26 ?
S1 Na2 Na1 49.83(5) 26 26 ?
S2 Na2 Na1 92.16(12) 26 26 ?
S2 Na2 Na1 79.48(11) 20_666 26 ?
Na2 Na2 Na1 86.03(8) 5 26 ?
S2 Na2 Na1 141.00(8) 24_565 26 ?
Ga1 Na2 Na1 56.74(9) 26 26 ?
Zn1 Na2 Na1 56.74(9) 26 26 ?
Zn1 Na2 Na1 85.62(9) 10_464 26 ?
Na1 Na2 Na1 115.94(9) 10_464 26 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.79
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_232
_database_code_depnum_ccdc_archive 'CCDC 1845016'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga Na3 Se4 Zn'
_chemical_formula_weight         519.90

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   13.481(7)
_cell_length_b                   13.481(7)
_cell_length_c                   19.26(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3500(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1072
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      23.64

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_absorpt_coefficient_mu    22.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5963
_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            9810
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1015
_reflns_number_gt                709
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0184P)²+25.3902P] 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       0.000135(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1015
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Ga1 Ga 0.62191(5) 0.32865(5) 0.06150(4) 0.0206(2) Uani 0.50 1 d P . .
Zn1 Zn 0.62191(5) 0.32865(5) 0.06150(4) 0.0206(2) Uani 0.50 1 d P . .
Na1 Na 0.3744(3) 0.4104(3) -0.0071(3) 0.107(2) Uani 1 1 d . . .
Na2 Na 0.8826(2) 0.3674(2) 0.1250 0.0450(11) Uani 1 2 d S . .
Se1 Se 0.5000 0.2500 -0.01618(4) 0.0238(2) Uani 1 2 d S . .
Se2 Se 0.7500 0.42089(7) 0.0000 0.0217(2) Uani 1 2 d S . .
Se3 Se 0.54533(5) 0.46198(5) 0.12596(4) 0.0268(2) 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
Ga1 Se3 2.3914(15) 27_565 ?
Ga1 Se3 2.4161(15) . ?
Ga1 Se2 2.4355(14) . ?
Ga1 Se1 2.4624(16) . ?
Ga1 Na1 3.483(4) 10_554 ?
Na1 Se1 2.752(4) . ?
Na1 Se2 2.829(4) 17_665 ?
Na1 Se3 3.062(5) 17_665 ?
Na1 Se3 3.184(5) 20_656 ?
Na1 Na1 3.364(8) 5 ?
Na1 Ga1 3.483(4) 10_554 ?
Na1 Zn1 3.483(4) 10_554 ?
Na1 Se3 3.504(6) 24 ?
Na1 Se3 3.515(7) . ?
Na1 Zn1 3.671(4) 17_665 ?
Na1 Na2 3.932(6) 20_656 ?
Na1 Na2 4.028(5) 4_564 ?
Na2 Se1 3.066(4) 5_655 ?
Na2 Se1 3.066(4) 3_645 ?
Na2 Se2 3.085(3) 3_645 ?
Na2 Se2 3.085(3) . ?
Na2 Se3 3.1787(18) 21_665 ?
Na2 Se3 3.1787(18) 27_565 ?
Na2 Zn1 3.630(4) 3_645 ?
Na2 Zn1 3.630(4) 5_655 ?
Na2 Na1 3.932(6) 21_665 ?
Na2 Na1 3.932(6) 27_565 ?
Na2 Na1 4.028(5) 5_655 ?
Na2 Na1 4.028(5) 3_645 ?
Se1 Zn1 2.4624(16) 10_554 ?
Se1 Ga1 2.4624(16) 10_554 ?
Se1 Na1 2.752(4) 10_554 ?
Se1 Na2 3.066(4) 11_534 ?
Se1 Na2 3.066(4) 4_564 ?
Se2 Zn1 2.4355(14) 5_655 ?
Se2 Ga1 2.4355(14) 5_655 ?
Se2 Na1 2.829(4) 21_665 ?
Se2 Na1 2.829(4) 17_665 ?
Se2 Na2 3.085(3) 4_564 ?
Se3 Zn1 2.3914(15) 20_656 ?
Se3 Ga1 2.3914(15) 20_656 ?
Se3 Na1 3.062(5) 17_665 ?
Se3 Na2 3.1787(18) 20_656 ?
Se3 Na1 3.184(5) 27_565 ?
Se3 Na1 3.504(6) 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
Se3 Ga1 Se3 118.56(7) 27_565 . ?
Se3 Ga1 Se2 103.99(4) 27_565 . ?
Se3 Ga1 Se2 99.96(4) . . ?
Se3 Ga1 Se1 110.12(4) 27_565 . ?
Se3 Ga1 Se1 110.32(4) . . ?
Se2 Ga1 Se1 113.43(7) . . ?
Se3 Ga1 Na1 62.42(9) 27_565 10_554 ?
Se3 Ga1 Na1 152.78(9) . 10_554 ?
Se2 Ga1 Na1 106.13(11) . 10_554 ?
Se1 Ga1 Na1 51.75(6) . 10_554 ?
Se1 Na1 Se2 178.11(16) . 17_665 ?
Se1 Na1 Se3 100.15(12) . 17_665 ?
Se2 Na1 Se3 78.10(9) 17_665 17_665 ?
Se1 Na1 Se3 83.84(10) . 20_656 ?
Se2 Na1 Se3 97.87(12) 17_665 20_656 ?
Se3 Na1 Se3 174.96(18) 17_665 20_656 ?
Se1 Na1 Na1 128.20(10) . 5 ?
Se2 Na1 Na1 53.51(9) 17_665 5 ?
Se3 Na1 Na1 114.4(2) 17_665 5 ?
Se3 Na1 Na1 64.63(13) 20_656 5 ?
Se1 Na1 Ga1 44.63(6) . 10_554 ?
Se2 Na1 Ga1 137.24(13) 17_665 10_554 ?
Se3 Na1 Ga1 142.96(14) 17_665 10_554 ?
Se3 Na1 Ga1 41.74(5) 20_656 10_554 ?
Na1 Na1 Ga1 89.07(8) 5 10_554 ?
Se1 Na1 Zn1 44.63(6) . 10_554 ?
Se2 Na1 Zn1 137.24(13) 17_665 10_554 ?
Se3 Na1 Zn1 142.96(14) 17_665 10_554 ?
Se3 Na1 Zn1 41.74(5) 20_656 10_554 ?
Na1 Na1 Zn1 89.07(8) 5 10_554 ?
Ga1 Na1 Zn1 0.00(3) 10_554 10_554 ?
Se1 Na1 Se3 89.74(14) . 24 ?
Se2 Na1 Se3 90.95(14) 17_665 24 ?
Se3 Na1 Se3 89.35(16) 17_665 24 ?
Se3 Na1 Se3 93.77(13) 20_656 24 ?
Na1 Na1 Se3 55.19(15) 5 24 ?
Ga1 Na1 Se3 80.97(11) 10_554 24 ?
Zn1 Na1 Se3 80.97(11) 10_554 24 ?
Se1 Na1 Se3 78.37(12) . . ?
Se2 Na1 Se3 101.22(16) 17_665 . ?
Se3 Na1 Se3 101.66(14) 17_665 . ?
Se3 Na1 Se3 76.01(14) 20_656 . ?
Na1 Na1 Se3 126.5(2) 5 . ?
Ga1 Na1 Se3 84.10(12) 10_554 . ?
Zn1 Na1 Se3 84.10(12) 10_554 . ?
Se3 Na1 Se3 164.98(12) 24 . ?
Se1 Na1 Zn1 136.57(13) . 17_665 ?
Se2 Na1 Zn1 41.53(5) 17_665 17_665 ?
Se3 Na1 Zn1 40.81(5) 17_665 17_665 ?
Se3 Na1 Zn1 134.30(14) 20_656 17_665 ?
Na1 Na1 Zn1 92.10(10) 5 17_665 ?
Ga1 Na1 Zn1 174.1(2) 10_554 17_665 ?
Zn1 Na1 Zn1 174.1(2) 10_554 17_665 ?
Se3 Na1 Zn1 104.43(14) 24 17_665 ?
Se3 Na1 Zn1 90.56(12) . 17_665 ?
Se1 Na1 Na2 128.50(19) . 20_656 ?
Se2 Na1 Na2 51.18(9) 17_665 20_656 ?
Se3 Na1 Na2 92.62(13) 17_665 20_656 ?
Se3 Na1 Na2 82.45(14) 20_656 20_656 ?
Na1 Na1 Na2 88.63(13) 5 20_656 ?
Ga1 Na1 Na2 117.35(16) 10_554 20_656 ?
Zn1 Na1 Na2 117.35(16) 10_554 20_656 ?
Se3 Na1 Na2 140.46(12) 24 20_656 ?
Se3 Na1 Na2 50.15(9) . 20_656 ?
Zn1 Na1 Na2 56.92(9) 17_665 20_656 ?
Se1 Na1 Na2 49.49(7) . 4_564 ?
Se2 Na1 Na2 128.68(13) 17_665 4_564 ?
Se3 Na1 Na2 51.08(7) 17_665 4_564 ?
Se3 Na1 Na2 132.40(11) 20_656 4_564 ?
Na1 Na1 Na2 148.9(3) 5 4_564 ?
Ga1 Na1 Na2 93.94(9) 10_554 4_564 ?
Zn1 Na1 Na2 93.94(9) 10_554 4_564 ?
Se3 Na1 Na2 94.68(14) 24 4_564 ?
Se3 Na1 Na2 84.62(12) . 4_564 ?
Zn1 Na1 Na2 88.05(9) 17_665 4_564 ?
Na2 Na1 Na2 116.84(12) 20_656 4_564 ?
Se1 Na2 Se1 86.26(14) 5_655 3_645 ?
Se1 Na2 Se2 162.46(9) 5_655 3_645 ?
Se1 Na2 Se2 83.47(7) 3_645 3_645 ?
Se1 Na2 Se2 83.47(7) 5_655 . ?
Se1 Na2 Se2 162.46(9) 3_645 . ?
Se2 Na2 Se2 109.74(16) 3_645 . ?
Se1 Na2 Se3 91.23(6) 5_655 21_665 ?
Se1 Na2 Se3 90.77(6) 3_645 21_665 ?
Se2 Na2 Se3 74.77(4) 3_645 21_665 ?
Se2 Na2 Se3 103.60(7) . 21_665 ?
Se1 Na2 Se3 90.77(6) 5_655 27_565 ?
Se1 Na2 Se3 91.23(6) 3_645 27_565 ?
Se2 Na2 Se3 103.60(7) 3_645 27_565 ?
Se2 Na2 Se3 74.77(4) . 27_565 ?
Se3 Na2 Se3 177.26(17) 21_665 27_565 ?
Se1 Na2 Zn1 127.66(14) 5_655 3_645 ?
Se1 Na2 Zn1 42.11(4) 3_645 3_645 ?
Se2 Na2 Zn1 41.55(4) 3_645 3_645 ?
Se2 Na2 Zn1 148.39(14) . 3_645 ?
Se3 Na2 Zn1 83.272(19) 21_665 3_645 ?
Se3 Na2 Zn1 96.976(19) 27_565 3_645 ?
Se1 Na2 Zn1 42.11(4) 5_655 5_655 ?
Se1 Na2 Zn1 127.66(14) 3_645 5_655 ?
Se2 Na2 Zn1 148.39(14) 3_645 5_655 ?
Se2 Na2 Zn1 41.55(4) . 5_655 ?
Se3 Na2 Zn1 96.976(19) 21_665 5_655 ?
Se3 Na2 Zn1 83.272(19) 27_565 5_655 ?
Zn1 Na2 Zn1 169.71(15) 3_645 5_655 ?
Se1 Na2 Na1 88.03(8) 5_655 21_665 ?
Se1 Na2 Na1 148.23(8) 3_645 21_665 ?
Se2 Na2 Na1 93.24(13) 3_645 21_665 ?
Se2 Na2 Na1 45.60(8) . 21_665 ?
Se3 Na2 Na1 58.11(8) 21_665 21_665 ?
Se3 Na2 Na1 120.10(11) 27_565 21_665 ?
Zn1 Na2 Na1 129.14(10) 3_645 21_665 ?
Zn1 Na2 Na1 57.92(8) 5_655 21_665 ?
Se1 Na2 Na1 148.23(8) 5_655 27_565 ?
Se1 Na2 Na1 88.03(8) 3_645 27_565 ?
Se2 Na2 Na1 45.60(8) 3_645 27_565 ?
Se2 Na2 Na1 93.24(13) . 27_565 ?
Se3 Na2 Na1 120.10(11) 21_665 27_565 ?
Se3 Na2 Na1 58.11(8) 27_565 27_565 ?
Zn1 Na2 Na1 57.92(8) 3_645 27_565 ?
Zn1 Na2 Na1 129.14(10) 5_655 27_565 ?
Na1 Na2 Na1 112.04(17) 21_665 27_565 ?
Se1 Na2 Na1 43.05(6) 5_655 5_655 ?
Se1 Na2 Na1 92.31(14) 3_645 5_655 ?
Se2 Na2 Na1 123.15(7) 3_645 5_655 ?
Se2 Na2 Na1 89.86(11) . 5_655 ?
Se3 Na2 Na1 48.54(6) 21_665 5_655 ?
Se3 Na2 Na1 133.22(10) 27_565 5_655 ?
Zn1 Na2 Na1 116.02(11) 3_645 5_655 ?
Zn1 Na2 Na1 58.43(9) 5_655 5_655 ?
Na1 Na2 Na1 63.16(12) 21_665 5_655 ?
Na1 Na2 Na1 168.63(12) 27_565 5_655 ?
Se1 Na2 Na1 92.31(14) 5_655 3_645 ?
Se1 Na2 Na1 43.05(6) 3_645 3_645 ?
Se2 Na2 Na1 89.86(11) 3_645 3_645 ?
Se2 Na2 Na1 123.15(7) . 3_645 ?
Se3 Na2 Na1 133.22(10) 21_665 3_645 ?
Se3 Na2 Na1 48.54(6) 27_565 3_645 ?
Zn1 Na2 Na1 58.43(9) 3_645 3_645 ?
Zn1 Na2 Na1 116.02(11) 5_655 3_645 ?
Na1 Na2 Na1 168.63(12) 21_665 3_645 ?
Na1 Na2 Na1 63.16(12) 27_565 3_645 ?
Na1 Na2 Na1 123.53(19) 5_655 3_645 ?
Ga1 Se1 Zn1 105.17(8) . 10_554 ?
Ga1 Se1 Ga1 105.17(8) . 10_554 ?
Zn1 Se1 Ga1 0.00(5) 10_554 10_554 ?
Ga1 Se1 Na1 91.93(13) . . ?
Zn1 Se1 Na1 83.62(8) 10_554 . ?
Ga1 Se1 Na1 83.62(8) 10_554 . ?
Ga1 Se1 Na1 83.62(8) . 10_554 ?
Zn1 Se1 Na1 91.93(13) 10_554 10_554 ?
Ga1 Se1 Na1 91.93(13) 10_554 10_554 ?
Na1 Se1 Na1 172.7(2) . 10_554 ?
Ga1 Se1 Na2 169.11(3) . 11_534 ?
Zn1 Se1 Na2 81.30(9) 10_554 11_534 ?
Ga1 Se1 Na2 81.30(9) 10_554 11_534 ?
Na1 Se1 Na2 97.56(13) . 11_534 ?
Na1 Se1 Na2 87.46(8) 10_554 11_534 ?
Ga1 Se1 Na2 81.30(9) . 4_564 ?
Zn1 Se1 Na2 169.11(3) 10_554 4_564 ?
Ga1 Se1 Na2 169.11(3) 10_554 4_564 ?
Na1 Se1 Na2 87.46(8) . 4_564 ?
Na1 Se1 Na2 97.56(13) 10_554 4_564 ?
Na2 Se1 Na2 93.74(14) 11_534 4_564 ?
Zn1 Se2 Ga1 0.00(5) 5_655 5_655 ?
Zn1 Se2 Ga1 118.59(5) 5_655 . ?
Ga1 Se2 Ga1 118.59(5) 5_655 . ?
Zn1 Se2 Na1 88.10(8) 5_655 21_665 ?
Ga1 Se2 Na1 88.10(8) 5_655 21_665 ?
Ga1 Se2 Na1 148.67(10) . 21_665 ?
Zn1 Se2 Na1 148.67(10) 5_655 17_665 ?
Ga1 Se2 Na1 148.67(10) 5_655 17_665 ?
Ga1 Se2 Na1 88.10(8) . 17_665 ?
Na1 Se2 Na1 72.98(18) 21_665 17_665 ?
Zn1 Se2 Na2 84.95(5) 5_655 4_564 ?
Ga1 Se2 Na2 84.95(5) 5_655 4_564 ?
Ga1 Se2 Na2 81.32(9) . 4_564 ?
Na1 Se2 Na2 119.62(15) 21_665 4_564 ?
Na1 Se2 Na2 83.22(13) 17_665 4_564 ?
Zn1 Se2 Na2 81.32(9) 5_655 . ?
Ga1 Se2 Na2 81.32(9) 5_655 . ?
Ga1 Se2 Na2 84.95(5) . . ?
Na1 Se2 Na2 83.22(13) 21_665 . ?
Na1 Se2 Na2 119.62(15) 17_665 . ?
Na2 Se2 Na2 152.93(11) 4_564 . ?
Zn1 Se3 Ga1 0.00(5) 20_656 20_656 ?
Zn1 Se3 Ga1 100.35(5) 20_656 . ?
Ga1 Se3 Ga1 100.35(5) 20_656 . ?
Zn1 Se3 Na1 155.38(10) 20_656 17_665 ?
Ga1 Se3 Na1 155.38(10) 20_656 17_665 ?
Ga1 Se3 Na1 83.26(9) . 17_665 ?
Zn1 Se3 Na2 83.58(8) 20_656 20_656 ?
Ga1 Se3 Na2 83.58(8) 20_656 20_656 ?
Ga1 Se3 Na2 146.13(5) . 20_656 ?
Na1 Se3 Na2 80.38(8) 17_665 20_656 ?
Zn1 Se3 Na1 75.85(8) 20_656 27_565 ?
Ga1 Se3 Na1 75.85(8) 20_656 27_565 ?
Ga1 Se3 Na1 85.83(13) . 27_565 ?
Na1 Se3 Na1 128.77(12) 17_665 27_565 ?
Na2 Se3 Na1 127.26(12) 20_656 27_565 ?
Zn1 Se3 Na1 107.63(9) 20_656 32 ?
Ga1 Se3 Na1 107.63(9) 20_656 32 ?
Ga1 Se3 Na1 127.30(7) . 32 ?
Na1 Se3 Na1 88.47(17) 17_665 32 ?
Na2 Se3 Na1 81.78(8) 20_656 32 ?
Na1 Se3 Na1 60.18(12) 27_565 32 ?
Zn1 Se3 Na1 78.95(9) 20_656 . ?
Ga1 Se3 Na1 78.95(9) 20_656 . ?
Ga1 Se3 Na1 76.03(8) . . ?
Na1 Se3 Na1 78.34(14) 17_665 . ?
Na2 Se3 Na1 71.73(8) 20_656 . ?
Na1 Se3 Na1 145.59(11) 27_565 . ?
Na1 Se3 Na1 151.94(5) 32 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.190
####################################################################### 
# 
# 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_eqw232
_database_code_depnum_ccdc_archive 'CCDC 1845017'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'In Na3 S4 Zn'
_chemical_formula_weight         377.40

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   13.175(7)
_cell_length_b                   13.175(7)
_cell_length_c                   18.995(20)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3297(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3194
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    6.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6597
_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            7618
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         28.01
_reflns_number_total             1002
_reflns_number_gt                893
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0224P)²+21.4100P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1002
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.37813(2) 0.33481(2) 0.061363(16) 0.01928(13) Uani 0.50 1 d P . .
Zn1 Zn 0.37813(2) 0.33481(2) 0.061363(16) 0.01928(13) Uani 0.50 1 d P . .
S1 S 0.2500 0.43060(9) 0.0000 0.0238(3) Uani 1 2 d S . .
S2 S 0.5000 0.2500 -0.01648(6) 0.0231(3) Uani 1 2 d S . .
S3 S 0.28325(8) 0.20987(8) 0.12309(6) 0.0354(3) Uani 1 1 d . . .
Na1 Na 0.3686(2) 0.0964(2) -0.0196(2) 0.1213(16) Uani 1 1 d . . .
Na2 Na 0.11921(17) 0.36921(17) 0.1250 0.0453(6) Uani 1 2 d S . .


_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
In1 S3 2.3763(15) . ?
In1 S3 2.3942(15) 27_565 ?
In1 S1 2.4086(13) . ?
In1 S2 2.4522(14) . ?
In1 Na1 3.540(3) 26 ?
In1 Na2 3.569(4) 11_544 ?
In1 Na2 3.648(2) . ?
In1 Na1 3.785(4) 10_554 ?
S1 Zn1 2.4086(13) 5 ?
S1 In1 2.4086(13) 5 ?
S1 Na1 2.712(3) 26 ?
S1 Na1 2.712(3) 30 ?
S1 Na2 3.043(3) 11_544 ?
S1 Na2 3.043(3) . ?
S2 Zn1 2.4522(14) 10_554 ?
S2 In1 2.4522(14) 10_554 ?
S2 Na1 2.664(3) 10_554 ?
S2 Na1 2.664(3) . ?
S2 Na2 3.030(3) 4_554 ?
S2 Na2 3.030(3) 11_544 ?
S3 Zn1 2.3942(15) 20_656 ?
S3 In1 2.3942(15) 20_656 ?
S3 Na1 2.920(4) 3_545 ?
S3 Na2 3.0133(18) . ?
S3 Na1 3.178(5) 5 ?
S3 Na1 3.293(4) . ?
Na1 S1 2.712(3) 26_545 ?
Na1 S3 2.920(4) 4_554 ?
Na1 S3 3.178(5) 5 ?
Na1 Na1 3.211(6) 5 ?
Na1 In1 3.540(3) 26_545 ?
Na1 Zn1 3.540(3) 26_545 ?
Na1 In1 3.785(4) 10_554 ?
Na1 Na2 3.889(4) 4_554 ?
Na1 Na1 4.026(10) 7_544 ?
Na2 S3 3.0133(18) 15_444 ?
Na2 S2 3.030(3) 5 ?
Na2 S2 3.030(3) 3_545 ?
Na2 S1 3.043(3) 12_454 ?
Na2 In1 3.569(4) 5 ?
Na2 Zn1 3.569(4) 5 ?
Na2 In1 3.569(4) 12_454 ?
Na2 Zn1 3.569(4) 12_454 ?

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
S3 In1 S3 118.88(6) . 27_565 ?
S3 In1 S1 103.48(4) . . ?
S3 In1 S1 100.75(5) 27_565 . ?
S3 In1 S2 109.04(4) . . ?
S3 In1 S2 110.48(4) 27_565 . ?
S1 In1 S2 113.95(6) . . ?
S3 In1 Na1 140.04(8) . 26 ?
S3 In1 Na1 54.94(7) 27_565 26 ?
S1 In1 Na1 49.93(5) . 26 ?
S2 In1 Na1 109.39(8) . 26 ?
S3 In1 Na2 125.63(4) . 11_544 ?
S3 In1 Na2 114.79(5) 27_565 11_544 ?
S1 In1 Na2 57.34(5) . 11_544 ?
S2 In1 Na2 56.86(7) . 11_544 ?
Na1 In1 Na2 69.78(9) 26 11_544 ?
S3 In1 Na2 55.29(4) . . ?
S3 In1 Na2 99.10(5) 27_565 . ?
S1 In1 Na2 55.93(4) . . ?
S2 In1 Na2 150.33(4) . . ?
Na1 In1 Na2 85.41(7) 26 . ?
Na2 In1 Na2 108.79(4) 11_544 . ?
S3 In1 Na1 146.11(5) . 10_554 ?
S3 In1 Na1 68.95(8) 27_565 10_554 ?
S1 In1 Na1 107.22(6) . 10_554 ?
S2 In1 Na1 44.49(6) . 10_554 ?
Na1 In1 Na1 72.98(10) 26 10_554 ?
Na2 In1 Na1 63.77(7) 11_544 10_554 ?
Na2 In1 Na1 158.39(6) . 10_554 ?
Zn1 S1 In1 0.000(16) 5 5 ?
Zn1 S1 In1 116.80(6) 5 . ?
In1 S1 In1 116.80(6) 5 . ?
Zn1 S1 Na1 153.17(8) 5 26 ?
In1 S1 Na1 153.17(8) 5 26 ?
In1 S1 Na1 87.25(6) . 26 ?
Zn1 S1 Na1 87.26(6) 5 30 ?
In1 S1 Na1 87.26(6) 5 30 ?
In1 S1 Na1 153.17(8) . 30 ?
Na1 S1 Na1 72.62(14) 26 30 ?
Zn1 S1 Na2 83.11(5) 5 11_544 ?
In1 S1 Na2 83.11(5) 5 11_544 ?
In1 S1 Na2 80.88(8) . 11_544 ?
Na1 S1 Na2 89.72(11) 26 11_544 ?
Na1 S1 Na2 115.68(12) 30 11_544 ?
Zn1 S1 Na2 80.88(8) 5 . ?
In1 S1 Na2 80.88(8) 5 . ?
In1 S1 Na2 83.11(5) . . ?
Na1 S1 Na2 115.68(12) 26 . ?
Na1 S1 Na2 89.72(11) 30 . ?
Na2 S1 Na2 149.17(8) 11_544 . ?
In1 S2 Zn1 105.83(8) . 10_554 ?
In1 S2 In1 105.83(8) . 10_554 ?
Zn1 S2 In1 0.000(17) 10_554 10_554 ?
In1 S2 Na1 95.33(10) . 10_554 ?
Zn1 S2 Na1 86.20(7) 10_554 10_554 ?
In1 S2 Na1 86.20(7) 10_554 10_554 ?
In1 S2 Na1 86.20(7) . . ?
Zn1 S2 Na1 95.34(10) 10_554 . ?
In1 S2 Na1 95.34(10) 10_554 . ?
Na1 S2 Na1 177.5(2) 10_554 . ?
In1 S2 Na2 170.31(3) . 4_554 ?
Zn1 S2 Na2 80.48(8) 10_554 4_554 ?
In1 S2 Na2 80.48(8) 10_554 4_554 ?
Na1 S2 Na2 92.39(11) 10_554 4_554 ?
Na1 S2 Na2 85.89(7) . 4_554 ?
In1 S2 Na2 80.48(8) . 11_544 ?
Zn1 S2 Na2 170.31(3) 10_554 11_544 ?
In1 S2 Na2 170.31(3) 10_554 11_544 ?
Na1 S2 Na2 85.89(7) 10_554 11_544 ?
Na1 S2 Na2 92.39(11) . 11_544 ?
Na2 S2 Na2 94.28(11) 4_554 11_544 ?
In1 S3 Zn1 100.74(5) . 20_656 ?
In1 S3 In1 100.74(5) . 20_656 ?
Zn1 S3 In1 0.000(17) 20_656 20_656 ?
In1 S3 Na1 159.70(10) . 3_545 ?
Zn1 S3 Na1 82.90(8) 20_656 3_545 ?
In1 S3 Na1 82.90(8) 20_656 3_545 ?
In1 S3 Na2 84.30(6) . . ?
Zn1 S3 Na2 145.88(6) 20_656 . ?
In1 S3 Na2 145.88(6) 20_656 . ?
Na1 S3 Na2 81.89(7) 3_545 . ?
In1 S3 Na1 110.59(9) . 5 ?
Zn1 S3 Na1 124.55(6) 20_656 5 ?
In1 S3 Na1 124.55(6) 20_656 5 ?
Na1 S3 Na1 82.52(15) 3_545 5 ?
Na2 S3 Na1 83.32(7) . 5 ?
In1 S3 Na1 74.26(7) . . ?
Zn1 S3 Na1 88.63(10) 20_656 . ?
In1 S3 Na1 88.63(10) 20_656 . ?
Na1 S3 Na1 125.98(10) 3_545 . ?
Na2 S3 Na1 124.82(9) . . ?
Na1 S3 Na1 59.48(9) 5 . ?
S2 Na1 S1 169.6(2) . 26_545 ?
S2 Na1 S3 101.07(9) . 4_554 ?
S1 Na1 S3 82.04(7) 26_545 4_554 ?
S2 Na1 S3 93.77(11) . 5 ?
S1 Na1 S3 95.81(11) 26_545 5 ?
S3 Na1 S3 95.89(15) 4_554 5 ?
S2 Na1 Na1 128.85(7) . 5 ?
S1 Na1 Na1 53.69(7) 26_545 5 ?
S3 Na1 Na1 124.24(17) 4_554 5 ?
S3 Na1 Na1 62.04(13) 5 5 ?
S2 Na1 S3 81.89(8) . . ?
S1 Na1 S3 93.22(9) 26_545 . ?
S3 Na1 S3 168.83(17) 4_554 . ?
S3 Na1 S3 94.64(11) 5 . ?
Na1 Na1 S3 58.48(11) 5 . ?
S2 Na1 In1 136.17(10) . 26_545 ?
S1 Na1 In1 42.82(4) 26_545 26_545 ?
S3 Na1 In1 42.16(4) 4_554 26_545 ?
S3 Na1 In1 109.98(11) 5 26_545 ?
Na1 Na1 In1 94.97(6) 5 26_545 ?
S3 Na1 In1 129.70(11) . 26_545 ?
S2 Na1 Zn1 136.17(10) . 26_545 ?
S1 Na1 Zn1 42.82(4) 26_545 26_545 ?
S3 Na1 Zn1 42.16(4) 4_554 26_545 ?
S3 Na1 Zn1 109.98(11) 5 26_545 ?
Na1 Na1 Zn1 94.97(6) 5 26_545 ?
S3 Na1 Zn1 129.70(11) . 26_545 ?
In1 Na1 Zn1 0.000(13) 26_545 26_545 ?
S2 Na1 In1 40.17(6) . 10_554 ?
S1 Na1 In1 130.17(16) 26_545 10_554 ?
S3 Na1 In1 93.46(9) 4_554 10_554 ?
S3 Na1 In1 133.93(8) 5 10_554 ?
Na1 Na1 In1 139.8(2) 5 10_554 ?
S3 Na1 In1 81.84(9) . 10_554 ?
In1 Na1 In1 107.02(10) 26_545 10_554 ?
Zn1 Na1 In1 107.02(10) 26_545 10_554 ?
S2 Na1 Na2 51.01(6) . 4_554 ?
S1 Na1 Na2 130.82(10) 26_545 4_554 ?
S3 Na1 Na2 50.10(6) 4_554 4_554 ?
S3 Na1 Na2 99.28(12) 5 4_554 ?
Na1 Na1 Na2 161.0(2) 5 4_554 ?
S3 Na1 Na2 131.37(9) . 4_554 ?
In1 Na1 Na2 88.14(7) 26_545 4_554 ?
Zn1 Na1 Na2 88.14(7) 26_545 4_554 ?
In1 Na1 Na2 55.42(7) 10_554 4_554 ?
S2 Na1 Na1 90.81(11) . 7_544 ?
S1 Na1 Na1 98.81(9) 26_545 7_544 ?
S3 Na1 Na1 51.50(8) 4_554 7_544 ?
S3 Na1 Na1 45.98(10) 5 7_544 ?
Na1 Na1 Na1 99.2(2) 5 7_544 ?
S3 Na1 Na1 139.57(17) . 7_544 ?
In1 Na1 Na1 81.37(8) 26_545 7_544 ?
Zn1 Na1 Na1 81.37(8) 26_545 7_544 ?
In1 Na1 Na1 116.78(7) 10_554 7_544 ?
Na2 Na1 Na1 62.66(7) 4_554 7_544 ?
S3 Na2 S3 178.33(13) . 15_444 ?
S3 Na2 S2 90.14(5) . 5 ?
S3 Na2 S2 91.08(5) 15_444 5 ?
S3 Na2 S2 91.08(5) . 3_545 ?
S3 Na2 S2 90.14(5) 15_444 3_545 ?
S2 Na2 S2 85.73(11) 5 3_545 ?
S3 Na2 S1 102.31(5) . 12_454 ?
S3 Na2 S1 76.68(4) 15_444 12_454 ?
S2 Na2 S1 164.15(7) 5 12_454 ?
S2 Na2 S1 84.29(7) 3_545 12_454 ?
S3 Na2 S1 76.68(4) . . ?
S3 Na2 S1 102.31(5) 15_444 . ?
S2 Na2 S1 84.29(7) 5 . ?
S2 Na2 S1 164.15(7) 3_545 . ?
S1 Na2 S1 107.92(11) 12_454 . ?
S3 Na2 In1 83.83(2) . 5 ?
S3 Na2 In1 96.31(2) 15_444 5 ?
S2 Na2 In1 42.66(3) 5 5 ?
S2 Na2 In1 127.88(10) 3_545 5 ?
S1 Na2 In1 147.47(10) 12_454 5 ?
S1 Na2 In1 41.78(4) . 5 ?
S3 Na2 Zn1 83.83(2) . 5 ?
S3 Na2 Zn1 96.31(2) 15_444 5 ?
S2 Na2 Zn1 42.66(3) 5 5 ?
S2 Na2 Zn1 127.88(10) 3_545 5 ?
S1 Na2 Zn1 147.47(10) 12_454 5 ?
S1 Na2 Zn1 41.78(4) . 5 ?
In1 Na2 Zn1 0.000(1) 5 5 ?
S3 Na2 In1 96.31(2) . 12_454 ?
S3 Na2 In1 83.83(2) 15_444 12_454 ?
S2 Na2 In1 127.88(10) 5 12_454 ?
S2 Na2 In1 42.66(3) 3_545 12_454 ?
S1 Na2 In1 41.78(4) 12_454 12_454 ?
S1 Na2 In1 147.47(10) . 12_454 ?
In1 Na2 In1 170.50(10) 5 12_454 ?
Zn1 Na2 In1 170.50(10) 5 12_454 ?
S3 Na2 Zn1 96.31(2) . 12_454 ?
S3 Na2 Zn1 83.83(2) 15_444 12_454 ?
S2 Na2 Zn1 127.88(10) 5 12_454 ?
S2 Na2 Zn1 42.66(3) 3_545 12_454 ?
S1 Na2 Zn1 41.78(4) 12_454 12_454 ?
S1 Na2 Zn1 147.47(10) . 12_454 ?
In1 Na2 Zn1 170.50(10) 5 12_454 ?
Zn1 Na2 Zn1 170.50(10) 5 12_454 ?
In1 Na2 Zn1 0.000(13) 12_454 12_454 ?
S3 Na2 In1 40.41(3) . . ?
S3 Na2 In1 138.13(9) 15_444 . ?
S2 Na2 In1 101.24(4) 5 . ?
S2 Na2 In1 130.225(18) 3_545 . ?
S1 Na2 In1 94.61(8) 12_454 . ?
S1 Na2 In1 40.96(3) . . ?
In1 Na2 In1 69.29(3) 5 . ?
Zn1 Na2 In1 69.29(3) 5 . ?
In1 Na2 In1 116.66(4) 12_454 . ?
Zn1 Na2 In1 116.66(4) 12_454 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.586
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 1845018'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'In Na3 Se4 Zn'
_chemical_formula_weight         565.00

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   13.655(10)
_cell_length_b                   13.655(10)
_cell_length_c                   19.59(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3652(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2201
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3968
_exptl_absorpt_coefficient_mu    21.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5076
_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            10356
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.78
_reflns_number_total             1068
_reflns_number_gt                830
_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)+(0.0327P)²+36.5845P] 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       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1068
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
In1 In 0.62155(4) 0.33325(4) 0.06122(3) 0.0228(2) Uani 0.50 1 d P . .
Zn1 Zn 0.62155(4) 0.33325(4) 0.06122(3) 0.0228(2) Uani 0.50 1 d P . .
Se1 Se 0.5000 0.2500 -0.01800(5) 0.0227(2) Uani 1 2 d S . .
Se3 Se 0.7500 0.43010(6) 0.0000 0.0221(2) Uani 1 2 d S . .
Se2 Se 0.54067(5) 0.46692(5) 0.12633(5) 0.0338(2) Uani 1 1 d . . .
Na1 Na 0.3742(4) 0.4069(3) -0.0089(4) 0.140(3) Uani 1 1 d . . .
Na2 Na 0.8820(3) 0.3680(3) 0.1250 0.0467(12) Uani 1 2 d S . .


_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
In1 Se2 2.4608(19) 27_565 ?
In1 Se2 2.486(2) . ?
In1 Se3 2.5026(19) . ?
In1 Se1 2.541(2) . ?
In1 Na1 3.555(5) 10_554 ?
In1 Na2 3.679(6) 4_564 ?
In1 Na1 3.694(5) 17_665 ?
Se1 Zn1 2.541(2) 10_554 ?
Se1 In1 2.541(2) 10_554 ?
Se1 Na1 2.752(4) 10_554 ?
Se1 Na1 2.752(4) . ?
Se1 Na2 3.096(5) 11_534 ?
Se1 Na2 3.096(5) 4_564 ?
Se3 Zn1 2.5026(19) 5_655 ?
Se3 In1 2.5026(19) 5_655 ?
Se3 Na1 2.803(4) 21_665 ?
Se3 Na1 2.803(4) 17_665 ?
Se3 Na2 3.156(4) 4_564 ?
Se3 Na2 3.156(4) . ?
Se2 Zn1 2.4608(19) 20_656 ?
Se2 In1 2.4608(19) 20_656 ?
Se2 Na1 3.101(6) 17_665 ?
Se2 Na2 3.127(2) 20_656 ?
Se2 Na1 3.287(7) 27_565 ?
Se2 Na1 3.491(9) 32 ?
Na1 Se3 2.803(4) 17_665 ?
Na1 Se2 3.101(6) 17_665 ?
Na1 Se2 3.287(7) 20_656 ?
Na1 Na1 3.409(10) 5 ?
Na1 Se2 3.491(9) 24 ?
Na1 Zn1 3.555(5) 10_554 ?
Na1 In1 3.555(5) 10_554 ?
Na1 In1 3.694(5) 17_665 ?
Na1 Na2 4.041(8) 20_656 ?
Na1 Na2 4.067(6) 4_564 ?
Na2 Se1 3.096(5) 5_655 ?
Na2 Se1 3.096(5) 3_645 ?
Na2 Se2 3.127(2) 21_665 ?
Na2 Se2 3.127(2) 27_565 ?
Na2 Se3 3.156(4) 3_645 ?
Na2 In1 3.679(6) 5_655 ?
Na2 Zn1 3.679(6) 5_655 ?
Na2 In1 3.679(6) 3_645 ?
Na2 Zn1 3.679(6) 3_645 ?
Na2 In1 3.799(4) 8_665 ?
Na2 Na1 4.041(8) 21_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 In1 Se2 119.01(9) 27_565 . ?
Se2 In1 Se3 103.34(5) 27_565 . ?
Se2 In1 Se3 99.74(5) . . ?
Se2 In1 Se1 109.98(5) 27_565 . ?
Se2 In1 Se1 110.59(5) . . ?
Se3 In1 Se1 113.68(9) . . ?
Se2 In1 Na1 63.19(12) 27_565 10_554 ?
Se2 In1 Na1 151.97(12) . 10_554 ?
Se3 In1 Na1 106.92(14) . 10_554 ?
Se1 In1 Na1 50.37(8) . 10_554 ?
Se2 In1 Na2 126.06(4) 27_565 4_564 ?
Se2 In1 Na2 114.09(6) . 4_564 ?
Se3 In1 Na2 57.72(9) . 4_564 ?
Se1 In1 Na2 56.19(10) . 4_564 ?
Na1 In1 Na2 74.72(15) 10_554 4_564 ?
Se2 In1 Na1 142.20(12) 27_565 17_665 ?
Se2 In1 Na1 56.23(11) . 17_665 ?
Se3 In1 Na1 49.33(7) . 17_665 ?
Se1 In1 Na1 105.69(14) . 17_665 ?
Na1 In1 Na1 141.12(7) 10_554 17_665 ?
Na2 In1 Na1 66.48(14) 4_564 17_665 ?
In1 Se1 Zn1 104.71(11) . 10_554 ?
In1 Se1 In1 104.71(11) . 10_554 ?
Zn1 Se1 In1 0.00(4) 10_554 10_554 ?
In1 Se1 Na1 84.31(10) . 10_554 ?
Zn1 Se1 Na1 91.13(18) 10_554 10_554 ?
In1 Se1 Na1 91.13(18) 10_554 10_554 ?
In1 Se1 Na1 91.13(18) . . ?
Zn1 Se1 Na1 84.31(10) 10_554 . ?
In1 Se1 Na1 84.31(10) 10_554 . ?
Na1 Se1 Na1 172.5(3) 10_554 . ?
In1 Se1 Na2 170.51(4) . 11_534 ?
Zn1 Se1 Na2 80.83(12) 10_554 11_534 ?
In1 Se1 Na2 80.83(12) 10_554 11_534 ?
Na1 Se1 Na2 87.92(11) 10_554 11_534 ?
Na1 Se1 Na2 97.15(18) . 11_534 ?
In1 Se1 Na2 80.83(12) . 4_564 ?
Zn1 Se1 Na2 170.51(4) 10_554 4_564 ?
In1 Se1 Na2 170.51(4) 10_554 4_564 ?
Na1 Se1 Na2 97.15(18) 10_554 4_564 ?
Na1 Se1 Na2 87.92(11) . 4_564 ?
Na2 Se1 Na2 94.79(17) 11_534 4_564 ?
Zn1 Se3 In1 0.00(4) 5_655 5_655 ?
Zn1 Se3 In1 116.20(5) 5_655 . ?
In1 Se3 In1 116.20(5) 5_655 . ?
Zn1 Se3 Na1 88.05(10) 5_655 21_665 ?
In1 Se3 Na1 88.05(10) 5_655 21_665 ?
In1 Se3 Na1 150.82(13) . 21_665 ?
Zn1 Se3 Na1 150.82(13) 5_655 17_665 ?
In1 Se3 Na1 150.82(13) 5_655 17_665 ?
In1 Se3 Na1 88.05(10) . 17_665 ?
Na1 Se3 Na1 74.9(2) 21_665 17_665 ?
Zn1 Se3 Na2 83.48(7) 5_655 4_564 ?
In1 Se3 Na2 83.48(7) 5_655 4_564 ?
In1 Se3 Na2 80.19(12) . 4_564 ?
Na1 Se3 Na2 120.7(2) 21_665 4_564 ?
Na1 Se3 Na2 85.17(18) 17_665 4_564 ?
Zn1 Se3 Na2 80.19(12) 5_655 . ?
In1 Se3 Na2 80.19(12) 5_655 . ?
In1 Se3 Na2 83.48(7) . . ?
Na1 Se3 Na2 85.17(18) 21_665 . ?
Na1 Se3 Na2 120.7(2) 17_665 . ?
Na2 Se3 Na2 148.84(12) 4_564 . ?
Zn1 Se2 In1 0.00(4) 20_656 20_656 ?
Zn1 Se2 In1 99.90(6) 20_656 . ?
In1 Se2 In1 99.90(6) 20_656 . ?
Zn1 Se2 Na1 157.04(14) 20_656 17_665 ?
In1 Se2 Na1 157.04(14) 20_656 17_665 ?
In1 Se2 Na1 81.99(12) . 17_665 ?
Zn1 Se2 Na2 84.78(9) 20_656 20_656 ?
In1 Se2 Na2 84.78(9) 20_656 20_656 ?
In1 Se2 Na2 146.41(7) . 20_656 ?
Na1 Se2 Na2 81.56(10) 17_665 20_656 ?
Zn1 Se2 Na1 74.88(10) 20_656 27_565 ?
In1 Se2 Na1 74.88(10) 20_656 27_565 ?
In1 Se2 Na1 84.99(17) . 27_565 ?
Na1 Se2 Na1 127.97(14) 17_665 27_565 ?
Na2 Se2 Na1 127.88(15) 20_656 27_565 ?
Zn1 Se2 Na1 108.53(13) 20_656 32 ?
In1 Se2 Na1 108.53(13) 20_656 32 ?
In1 Se2 Na1 125.47(8) . 32 ?
Na1 Se2 Na1 88.0(2) 17_665 32 ?
Na2 Se2 Na1 82.94(10) 20_656 32 ?
Na1 Se2 Na1 60.30(15) 27_565 32 ?
Se1 Na1 Se3 178.6(2) . 17_665 ?
Se1 Na1 Se2 98.64(15) . 17_665 ?
Se3 Na1 Se2 80.31(12) 17_665 17_665 ?
Se1 Na1 Se2 84.94(13) . 20_656 ?
Se3 Na1 Se2 96.06(15) 17_665 20_656 ?
Se2 Na1 Se2 175.0(2) 17_665 20_656 ?
Se1 Na1 Na1 128.87(12) . 5 ?
Se3 Na1 Na1 52.55(11) 17_665 5 ?
Se2 Na1 Na1 116.6(3) 17_665 5 ?
Se2 Na1 Na1 62.82(18) 20_656 5 ?
Se1 Na1 Se2 89.31(19) . 24 ?
Se3 Na1 Se2 91.64(18) 17_665 24 ?
Se2 Na1 Se2 90.3(2) 17_665 24 ?
Se2 Na1 Se2 93.23(17) 20_656 24 ?
Na1 Na1 Se2 56.9(2) 5 24 ?
Se1 Na1 Zn1 45.32(7) . 10_554 ?
Se3 Na1 Zn1 135.91(17) 17_665 10_554 ?
Se2 Na1 Zn1 142.45(17) 17_665 10_554 ?
Se2 Na1 Zn1 41.92(6) 20_656 10_554 ?
Na1 Na1 Zn1 88.68(11) 5 10_554 ?
Se2 Na1 Zn1 80.76(14) 24 10_554 ?
Se1 Na1 In1 45.32(7) . 10_554 ?
Se3 Na1 In1 135.91(17) 17_665 10_554 ?
Se2 Na1 In1 142.45(17) 17_665 10_554 ?
Se2 Na1 In1 41.92(6) 20_656 10_554 ?
Na1 Na1 In1 88.68(11) 5 10_554 ?
Se2 Na1 In1 80.76(14) 24 10_554 ?
Zn1 Na1 In1 0.00(2) 10_554 10_554 ?
Se1 Na1 In1 136.05(16) . 17_665 ?
Se3 Na1 In1 42.62(6) 17_665 17_665 ?
Se2 Na1 In1 41.79(6) 17_665 17_665 ?
Se2 Na1 In1 133.56(18) 20_656 17_665 ?
Na1 Na1 In1 92.52(13) 5 17_665 ?
Se2 Na1 In1 105.51(19) 24 17_665 ?
Zn1 Na1 In1 173.2(3) 10_554 17_665 ?
In1 Na1 In1 173.2(3) 10_554 17_665 ?
Se1 Na1 Na2 128.2(3) . 20_656 ?
Se3 Na1 Na2 51.10(12) 17_665 20_656 ?
Se2 Na1 Na2 92.82(16) 17_665 20_656 ?
Se2 Na1 Na2 82.23(19) 20_656 20_656 ?
Na1 Na1 Na2 87.72(18) 5 20_656 ?
Se2 Na1 Na2 141.25(13) 24 20_656 ?
Zn1 Na1 Na2 116.8(2) 10_554 20_656 ?
In1 Na1 Na2 116.8(2) 10_554 20_656 ?
In1 Na1 Na2 56.58(12) 17_665 20_656 ?
Se1 Na1 Na2 49.53(9) . 4_564 ?
Se3 Na1 Na2 129.31(16) 17_665 4_564 ?
Se2 Na1 Na2 49.50(9) 17_665 4_564 ?
Se2 Na1 Na2 133.51(13) 20_656 4_564 ?
Na1 Na1 Na2 150.6(4) 5 4_564 ?
Se2 Na1 Na2 94.8(2) 24 4_564 ?
Zn1 Na1 Na2 94.71(11) 10_554 4_564 ?
In1 Na1 Na2 94.71(11) 10_554 4_564 ?
In1 Na1 Na2 87.55(11) 17_665 4_564 ?
Na2 Na1 Na2 116.15(16) 20_656 4_564 ?
Se1 Na2 Se1 85.21(17) 5_655 3_645 ?
Se1 Na2 Se2 91.15(7) 5_655 21_665 ?
Se1 Na2 Se2 90.51(7) 3_645 21_665 ?
Se1 Na2 Se2 90.51(7) 5_655 27_565 ?
Se1 Na2 Se2 91.15(7) 3_645 27_565 ?
Se2 Na2 Se2 177.74(19) 21_665 27_565 ?
Se1 Na2 Se3 84.94(10) 5_655 . ?
Se1 Na2 Se3 164.18(10) 3_645 . ?
Se2 Na2 Se3 102.04(8) 21_665 . ?
Se2 Na2 Se3 76.59(5) 27_565 . ?
Se1 Na2 Se3 164.18(10) 5_655 3_645 ?
Se1 Na2 Se3 84.94(10) 3_645 3_645 ?
Se2 Na2 Se3 76.59(5) 21_665 3_645 ?
Se2 Na2 Se3 102.04(8) 27_565 3_645 ?
Se3 Na2 Se3 107.16(18) . 3_645 ?
Se1 Na2 In1 42.98(5) 5_655 5_655 ?
Se1 Na2 In1 127.65(16) 3_645 5_655 ?
Se2 Na2 In1 96.34(2) 21_665 5_655 ?
Se2 Na2 In1 83.85(2) 27_565 5_655 ?
Se3 Na2 In1 42.09(5) . 5_655 ?
Se3 Na2 In1 147.07(16) 3_645 5_655 ?
Se1 Na2 Zn1 42.98(5) 5_655 5_655 ?
Se1 Na2 Zn1 127.65(16) 3_645 5_655 ?
Se2 Na2 Zn1 96.34(2) 21_665 5_655 ?
Se2 Na2 Zn1 83.85(2) 27_565 5_655 ?
Se3 Na2 Zn1 42.09(5) . 5_655 ?
Se3 Na2 Zn1 147.07(16) 3_645 5_655 ?
In1 Na2 Zn1 0.000(3) 5_655 5_655 ?
Se1 Na2 In1 127.65(16) 5_655 3_645 ?
Se1 Na2 In1 42.98(5) 3_645 3_645 ?
Se2 Na2 In1 83.85(2) 21_665 3_645 ?
Se2 Na2 In1 96.34(2) 27_565 3_645 ?
Se3 Na2 In1 147.07(16) . 3_645 ?
Se3 Na2 In1 42.09(5) 3_645 3_645 ?
In1 Na2 In1 170.60(17) 5_655 3_645 ?
Zn1 Na2 In1 170.60(17) 5_655 3_645 ?
Se1 Na2 Zn1 127.65(16) 5_655 3_645 ?
Se1 Na2 Zn1 42.98(5) 3_645 3_645 ?
Se2 Na2 Zn1 83.85(2) 21_665 3_645 ?
Se2 Na2 Zn1 96.34(2) 27_565 3_645 ?
Se3 Na2 Zn1 147.07(16) . 3_645 ?
Se3 Na2 Zn1 42.09(5) 3_645 3_645 ?
In1 Na2 Zn1 170.60(17) 5_655 3_645 ?
Zn1 Na2 Zn1 170.60(17) 5_655 3_645 ?
In1 Na2 Zn1 0.000(17) 3_645 3_645 ?
Se1 Na2 In1 130.15(3) 5_655 8_665 ?
Se1 Na2 In1 101.51(6) 3_645 8_665 ?
Se2 Na2 In1 40.17(4) 21_665 8_665 ?
Se2 Na2 In1 137.86(14) 27_565 8_665 ?
Se3 Na2 In1 94.30(12) . 8_665 ?
Se3 Na2 In1 40.88(4) 3_645 8_665 ?
In1 Na2 In1 116.65(7) 5_655 8_665 ?
Zn1 Na2 In1 116.65(7) 5_655 8_665 ?
In1 Na2 In1 69.24(4) 3_645 8_665 ?
Zn1 Na2 In1 69.24(4) 3_645 8_665 ?
Se1 Na2 Na1 88.30(11) 5_655 21_665 ?
Se1 Na2 Na1 148.07(10) 3_645 21_665 ?
Se2 Na2 Na1 58.36(10) 21_665 21_665 ?
Se2 Na2 Na1 120.18(12) 27_565 21_665 ?
Se3 Na2 Na1 43.73(10) . 21_665 ?
Se3 Na2 Na1 93.56(16) 3_645 21_665 ?
In1 Na2 Na1 56.94(11) 5_655 21_665 ?
Zn1 Na2 Na1 56.94(11) 5_655 21_665 ?
In1 Na2 Na1 129.55(13) 3_645 21_665 ?
Zn1 Na2 Na1 129.55(13) 3_645 21_665 ?
In1 Na2 Na1 60.32(13) 8_665 21_665 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.78
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.207
