# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1040642'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 Ge S4'
_chemical_formula_weight         475.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   8.983(11)
_cell_length_b                   6.875(9)
_cell_length_c                   12.221(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     754.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1575
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      27.16

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.185
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    15.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0442
_exptl_absorpt_correction_T_max  0.0604
_exptl_absorpt_process_details   ?

_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            4226
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         27.28
_reflns_number_total             913
_reflns_number_gt                813
_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)+(0.0189P)²+0.0000P] 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       0.00047(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         913
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Ba1 Ba 0.48109(4) 0.2500 0.67149(3) 0.02041(13) Uani 1 2 d S . .
Ba2 Ba 0.12905(4) 0.2500 0.41132(4) 0.03238(15) Uani 1 2 d S . .
Ge1 Ge 0.72848(7) 0.2500 0.42465(5) 0.01406(16) Uani 1 2 d S . .
S1 S 0.48617(18) 0.2500 0.40514(15) 0.0282(4) Uani 1 2 d S . .
S2 S 0.17556(14) 0.01059(17) 0.64817(12) 0.0333(3) Uani 1 1 d . . .
S3 S 0.81187(19) 0.2500 0.59371(14) 0.0316(4) 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
Ba1 S3 3.120(4) . ?
Ba1 S2 3.213(3) . ?
Ba1 S2 3.213(3) 7_565 ?
Ba1 S3 3.247(4) 6_557 ?
Ba1 S1 3.255(5) . ?
Ba1 S2 3.258(3) 4_556 ?
Ba1 S2 3.258(3) 6_657 ?
Ba1 S1 3.575(4) 5_656 ?
Ba1 S1 3.575(4) 5_666 ?
Ba1 Ba2 4.624(4) 2_565 ?
Ba1 Ba2 4.624(4) 2 ?
Ba2 S1 3.209(4) . ?
Ba2 S2 3.350(3) 5_556 ?
Ba2 S2 3.350(3) 3_556 ?
Ba2 S2 3.356(4) 7_565 ?
Ba2 S2 3.356(4) . ?
Ba2 S3 3.479(4) 5_666 ?
Ba2 S3 3.479(4) 5_656 ?
Ba2 Ge1 3.602(5) 1_455 ?
Ba2 S3 3.617(4) 1_455 ?
Ba2 Ba1 4.624(4) 2_554 ?
Ba2 Ba1 4.624(4) 2_564 ?
Ba2 Ba2 4.679(4) 5_556 ?
Ge1 S2 2.178(2) 5_656 ?
Ge1 S2 2.178(2) 3_656 ?
Ge1 S1 2.190(3) . ?
Ge1 S3 2.198(3) . ?
Ge1 Ba2 3.602(5) 1_655 ?
S1 Ba1 3.575(4) 5_656 ?
S1 Ba1 3.575(4) 5_666 ?
S2 Ge1 2.178(2) 5_656 ?
S2 Ba1 3.258(3) 6_557 ?
S2 Ba2 3.350(3) 5_556 ?
S3 Ba1 3.247(4) 6_657 ?
S3 Ba2 3.479(4) 5_666 ?
S3 Ba2 3.479(4) 5_656 ?
S3 Ba2 3.617(4) 1_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
S3 Ba1 S2 141.87(6) . . ?
S3 Ba1 S2 141.87(6) . 7_565 ?
S2 Ba1 S2 61.63(10) . 7_565 ?
S3 Ba1 S3 135.65(4) . 6_557 ?
S2 Ba1 S3 71.25(6) . 6_557 ?
S2 Ba1 S3 71.25(6) 7_565 6_557 ?
S3 Ba1 S1 71.46(5) . . ?
S2 Ba1 S1 85.60(4) . . ?
S2 Ba1 S1 85.60(4) 7_565 . ?
S3 Ba1 S1 152.89(6) 6_557 . ?
S3 Ba1 S2 72.27(8) . 4_556 ?
S2 Ba1 S2 140.96(4) . 4_556 ?
S2 Ba1 S2 105.02(8) 7_565 4_556 ?
S3 Ba1 S2 69.71(9) 6_557 4_556 ?
S1 Ba1 S2 131.97(6) . 4_556 ?
S3 Ba1 S2 72.27(8) . 6_657 ?
S2 Ba1 S2 105.02(8) . 6_657 ?
S2 Ba1 S2 140.96(4) 7_565 6_657 ?
S3 Ba1 S2 69.71(9) 6_557 6_657 ?
S1 Ba1 S2 131.97(6) . 6_657 ?
S2 Ba1 S2 60.68(9) 4_556 6_657 ?
S3 Ba1 S1 80.90(3) . 5_656 ?
S2 Ba1 S1 63.54(6) . 5_656 ?
S2 Ba1 S1 122.66(5) 7_565 5_656 ?
S3 Ba1 S1 105.67(4) 6_557 5_656 ?
S1 Ba1 S1 74.75(4) . 5_656 ?
S2 Ba1 S1 128.23(5) 4_556 5_656 ?
S2 Ba1 S1 69.35(7) 6_657 5_656 ?
S3 Ba1 S1 80.90(3) . 5_666 ?
S2 Ba1 S1 122.66(5) . 5_666 ?
S2 Ba1 S1 63.54(6) 7_565 5_666 ?
S3 Ba1 S1 105.67(4) 6_557 5_666 ?
S1 Ba1 S1 74.75(4) . 5_666 ?
S2 Ba1 S1 69.35(7) 4_556 5_666 ?
S2 Ba1 S1 128.23(5) 6_657 5_666 ?
S1 Ba1 S1 148.12(8) 5_656 5_666 ?
S3 Ba1 Ba2 113.38(3) . 2_565 ?
S2 Ba1 Ba2 104.73(6) . 2_565 ?
S2 Ba1 Ba2 59.51(5) 7_565 2_565 ?
S3 Ba1 Ba2 48.68(5) 6_557 2_565 ?
S1 Ba1 Ba2 129.55(5) . 2_565 ?
S2 Ba1 Ba2 46.41(6) 4_556 2_565 ?
S2 Ba1 Ba2 93.52(9) 6_657 2_565 ?
S1 Ba1 Ba2 153.95(4) 5_656 2_565 ?
S1 Ba1 Ba2 57.92(8) 5_666 2_565 ?
S3 Ba1 Ba2 113.38(3) . 2 ?
S2 Ba1 Ba2 59.51(5) . 2 ?
S2 Ba1 Ba2 104.73(6) 7_565 2 ?
S3 Ba1 Ba2 48.68(5) 6_557 2 ?
S1 Ba1 Ba2 129.55(5) . 2 ?
S2 Ba1 Ba2 93.52(9) 4_556 2 ?
S2 Ba1 Ba2 46.41(6) 6_657 2 ?
S1 Ba1 Ba2 57.92(8) 5_656 2 ?
S1 Ba1 Ba2 153.95(4) 5_666 2 ?
Ba2 Ba1 Ba2 96.03(10) 2_565 2 ?
S1 Ba2 S2 144.23(5) . 5_556 ?
S1 Ba2 S2 144.23(5) . 3_556 ?
S2 Ba2 S2 64.65(10) 5_556 3_556 ?
S1 Ba2 S2 84.02(4) . 7_565 ?
S2 Ba2 S2 123.44(4) 5_556 7_565 ?
S2 Ba2 S2 91.52(6) 3_556 7_565 ?
S1 Ba2 S2 84.02(4) . . ?
S2 Ba2 S2 91.52(6) 5_556 . ?
S2 Ba2 S2 123.44(4) 3_556 . ?
S2 Ba2 S2 58.74(10) 7_565 . ?
S1 Ba2 S3 81.20(3) . 5_666 ?
S2 Ba2 S3 130.48(5) 5_556 5_666 ?
S2 Ba2 S3 65.94(7) 3_556 5_666 ?
S2 Ba2 S3 60.76(6) 7_565 5_666 ?
S2 Ba2 S3 118.74(6) . 5_666 ?
S1 Ba2 S3 81.20(3) . 5_656 ?
S2 Ba2 S3 65.94(7) 5_556 5_656 ?
S2 Ba2 S3 130.48(5) 3_556 5_656 ?
S2 Ba2 S3 118.74(6) 7_565 5_656 ?
S2 Ba2 S3 60.76(6) . 5_656 ?
S3 Ba2 S3 162.33(7) 5_666 5_656 ?
S1 Ba2 Ge1 178.76(4) . 1_455 ?
S2 Ba2 Ge1 36.29(5) 5_556 1_455 ?
S2 Ba2 Ge1 36.29(5) 3_556 1_455 ?
S2 Ba2 Ge1 94.90(3) 7_565 1_455 ?
S2 Ba2 Ge1 94.90(3) . 1_455 ?
S3 Ba2 Ge1 98.81(3) 5_666 1_455 ?
S3 Ba2 Ge1 98.81(3) 5_656 1_455 ?
S1 Ba2 S3 143.31(6) . 1_455 ?
S2 Ba2 S3 59.37(7) 5_556 1_455 ?
S2 Ba2 S3 59.37(7) 3_556 1_455 ?
S2 Ba2 S3 64.32(7) 7_565 1_455 ?
S2 Ba2 S3 64.32(7) . 1_455 ?
S3 Ba2 S3 97.53(3) 5_666 1_455 ?
S3 Ba2 S3 97.53(3) 5_656 1_455 ?
Ge1 Ba2 S3 35.45(5) 1_455 1_455 ?
S1 Ba2 Ba1 101.48(3) . 2_554 ?
S2 Ba2 Ba1 44.79(3) 5_556 2_554 ?
S2 Ba2 Ba1 94.89(7) 3_556 2_554 ?
S2 Ba2 Ba1 159.70(2) 7_565 2_554 ?
S2 Ba2 Ba1 102.05(9) . 2_554 ?
S3 Ba2 Ba1 139.11(6) 5_666 2_554 ?
S3 Ba2 Ba1 44.51(6) 5_656 2_554 ?
Ge1 Ba2 Ba1 79.34(2) 1_455 2_554 ?
S3 Ba2 Ba1 102.83(6) 1_455 2_554 ?
S1 Ba2 Ba1 101.48(3) . 2_564 ?
S2 Ba2 Ba1 94.89(7) 5_556 2_564 ?
S2 Ba2 Ba1 44.79(3) 3_556 2_564 ?
S2 Ba2 Ba1 102.05(9) 7_565 2_564 ?
S2 Ba2 Ba1 159.70(2) . 2_564 ?
S3 Ba2 Ba1 44.51(6) 5_666 2_564 ?
S3 Ba2 Ba1 139.11(6) 5_656 2_564 ?
Ge1 Ba2 Ba1 79.34(2) 1_455 2_564 ?
S3 Ba2 Ba1 102.83(6) 1_455 2_564 ?
Ba1 Ba2 Ba1 96.03(10) 2_554 2_564 ?
S1 Ba2 Ba2 120.42(4) . 5_556 ?
S2 Ba2 Ba2 45.81(5) 5_556 5_556 ?
S2 Ba2 Ba2 95.09(9) 3_556 5_556 ?
S2 Ba2 Ba2 91.29(8) 7_565 5_556 ?
S2 Ba2 Ba2 45.71(4) . 5_556 ?
S3 Ba2 Ba2 144.07(5) 5_666 5_556 ?
S3 Ba2 Ba2 50.04(6) 5_656 5_556 ?
Ge1 Ba2 Ba2 58.94(4) 1_455 5_556 ?
S3 Ba2 Ba2 47.49(4) 1_455 5_556 ?
Ba1 Ba2 Ba2 68.99(8) 2_554 5_556 ?
Ba1 Ba2 Ba2 137.20(6) 2_564 5_556 ?
S2 Ge1 S2 110.67(11) 5_656 3_656 ?
S2 Ge1 S1 110.42(6) 5_656 . ?
S2 Ge1 S1 110.42(6) 3_656 . ?
S2 Ge1 S3 104.43(7) 5_656 . ?
S2 Ge1 S3 104.43(7) 3_656 . ?
S1 Ge1 S3 116.18(8) . . ?
S2 Ge1 Ba2 65.55(5) 5_656 1_655 ?
S2 Ge1 Ba2 65.55(5) 3_656 1_655 ?
S1 Ge1 Ba2 171.16(6) . 1_655 ?
S3 Ge1 Ba2 72.66(6) . 1_655 ?
Ge1 S1 Ba2 172.40(8) . . ?
Ge1 S1 Ba1 84.55(6) . . ?
Ba2 S1 Ba1 87.85(5) . . ?
Ge1 S1 Ba1 86.95(3) . 5_656 ?
Ba2 S1 Ba1 95.07(3) . 5_656 ?
Ba1 S1 Ba1 105.25(4) . 5_656 ?
Ge1 S1 Ba1 86.95(3) . 5_666 ?
Ba2 S1 Ba1 95.07(3) . 5_666 ?
Ba1 S1 Ba1 105.25(4) . 5_666 ?
Ba1 S1 Ba1 148.12(8) 5_656 5_666 ?
Ge1 S2 Ba1 96.86(9) 5_656 . ?
Ge1 S2 Ba1 154.68(6) 5_656 6_557 ?
Ba1 S2 Ba1 98.00(8) . 6_557 ?
Ge1 S2 Ba2 78.16(9) 5_656 5_556 ?
Ba1 S2 Ba2 172.23(5) . 5_556 ?
Ba1 S2 Ba2 88.80(8) 6_557 5_556 ?
Ge1 S2 Ba2 95.76(9) 5_656 . ?
Ba1 S2 Ba2 86.08(5) . . ?
Ba1 S2 Ba2 105.60(9) 6_557 . ?
Ba2 S2 Ba2 88.48(6) 5_556 . ?
Ge1 S3 Ba1 87.81(8) . . ?
Ge1 S3 Ba1 172.02(8) . 6_657 ?
Ba1 S3 Ba1 100.17(9) . 6_657 ?
Ge1 S3 Ba2 92.03(3) . 5_666 ?
Ba1 S3 Ba2 98.67(3) . 5_666 ?
Ba1 S3 Ba2 86.80(3) 6_657 5_666 ?
Ge1 S3 Ba2 92.03(3) . 5_656 ?
Ba1 S3 Ba2 98.67(3) . 5_656 ?
Ba1 S3 Ba2 86.80(3) 6_657 5_656 ?
Ba2 S3 Ba2 162.33(6) 5_666 5_656 ?
Ge1 S3 Ba2 71.89(10) . 1_655 ?
Ba1 S3 Ba2 159.70(6) . 1_655 ?
Ba1 S3 Ba2 100.13(10) 6_657 1_655 ?
Ba2 S3 Ba2 82.47(3) 5_666 1_655 ?
Ba2 S3 Ba2 82.47(3) 5_656 1_655 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.174
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1040643'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_audit_creation_date             2014-11-21
_chemical_formula_sum            'Mg2 S4 Sn'
_chemical_formula_weight         295.550
_refine_ls_R_factor_all          0.018
_cell_length_a                   12.967(9)
_cell_length_b                   7.511(5)
_cell_length_c                   6.226(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     606.4(7)
_cell_formula_units_Z            4
_symmetry_int_tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  -P_2ac_2n

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sn ? 1.200
S ? 1.200
Mg ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Sn1 Sn 0.090() 0.2500 0.4245(0) 1.000 4 c ? d Uani 0.01002(13)
S1 S 0.1682(0) 0.0042(1) 0.2428(1) 1.000 8 d ? d Uani 0.01186(18)
S2 S -0.0750(1) 0.2500 0.2492(2) 1.000 4 c ? d Uani 0.0112(2)
S3 S 0.0923(1) 0.2500 0.8020(2) 1.000 4 c ? d Uani 0.0104(2)
Mg1 Mg 0.2698(1) 0.2500 0.9988(2) 1.000 4 c ? d Uani 0.0127(3)
Mg2 Mg 0.0000 0.0000 0.0000 1.000 4 a ? d Uani 0.0137(3)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 S3 . . 2.3506(19) no
Sn1 S1 . . 2.3905(13) no
Sn1 S1 . 8 2.3905(13) no
Sn1 S2 . . 2.4023(16) no
Sn1 Mg2 . 4 3.4459(16) no
S1 Mg1 . 2_554 2.6135(17) no
S1 Mg2 . . 2.6542(15) no
S1 Mg1 . 1_554 2.7299(17) no
S2 Mg1 . 6_456 2.552(2) no
S2 Mg2 . . 2.6228(13) no
S2 Mg2 . 4 2.6228(13) no
S3 Mg2 . 4_556 2.5450(13) no
S3 Mg2 . 1_556 2.5450(13) no
S3 Mg1 . . 2.608(2) no
Mg1 S2 . 6_556 2.552(2) no
Mg1 S1 . 2 2.6135(17) no
Mg1 S1 . 7 2.6135(17) no
Mg1 S1 . 8_556 2.7299(17) no
Mg1 S1 . 1_556 2.7299(17) no
Mg2 S3 . 1_554 2.5450(13) no
Mg2 S3 . 5_556 2.5450(13) no
Mg2 S2 . 5 2.6228(13) no
Mg2 S1 . 5 2.6542(15) no
Mg2 Sn1 . 5 3.4459(16) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S3 Sn1 S1 . . . 117.90(3) no
S3 Sn1 S1 . . 8 117.90(3) no
S1 Sn1 S1 . . 8 101.11(6) no
S3 Sn1 S2 . . . 117.71(4) no
S1 Sn1 S2 . . . 99.37(4) no
S1 Sn1 S2 8 . . 99.37(4) no
S3 Sn1 Mg2 . . 4 140.45(3) no
S1 Sn1 Mg2 . . 4 101.63(5) no
S1 Sn1 Mg2 8 . 4 50.21(3) no
S2 Sn1 Mg2 . . 4 49.44(2) no
Sn1 S1 Mg1 . . 2_554 113.96(6) no
Sn1 S1 Mg2 . . . 86.00(4) no
Mg1 S1 Mg2 2_554 . . 126.25(4) no
Sn1 S1 Mg1 . . 1_554 86.89(6) no
Mg1 S1 Mg1 2_554 . 1_554 133.24(4) no
Mg2 S1 Mg1 . . 1_554 95.02(5) no
Sn1 S2 Mg1 . . 6_456 115.04(7) no
Sn1 S2 Mg2 . . . 86.47(4) no
Mg1 S2 Mg2 6_456 . . 131.01(3) no
Sn1 S2 Mg2 . . 4 86.47(4) no
Mg1 S2 Mg2 6_456 . 4 131.01(3) no
Mg2 S2 Mg2 . . 4 91.44(6) no
Sn1 S3 Mg2 . . 4_556 118.60(3) no
Sn1 S3 Mg2 . . 1_556 118.60(3) no
Mg2 S3 Mg2 4_556 . 1_556 95.09(6) no
Sn1 S3 Mg1 . . . 118.72(5) no
Mg2 S3 Mg1 4_556 . . 100.80(5) no
Mg2 S3 Mg1 1_556 . . 100.80(5) no
S2 Mg1 S3 6_556 . . 170.08(7) no
S2 Mg1 S1 6_556 . 2 97.61(5) no
S3 Mg1 S1 . . 2 89.14(5) no
S2 Mg1 S1 6_556 . 7 97.61(5) no
S3 Mg1 S1 . . 7 89.14(5) no
S1 Mg1 S1 2 . 7 93.87(7) no
S2 Mg1 S1 6_556 . 8_556 92.19(6) no
S3 Mg1 S1 . . 8_556 80.53(5) no
S1 Mg1 S1 2 . 8_556 169.05(6) no
S1 Mg1 S1 7 . 8_556 89.64(5) no
S2 Mg1 S1 6_556 . 1_556 92.19(6) no
S3 Mg1 S1 . . 1_556 80.53(5) no
S1 Mg1 S1 2 . 1_556 89.64(5) no
S1 Mg1 S1 7 . 1_556 169.05(6) no
S1 Mg1 S1 8_556 . 1_556 85.10(7) no
S3 Mg2 S3 1_554 . 5_556 180.00(5) no
S3 Mg2 S2 1_554 . . 86.14(5) no
S3 Mg2 S2 5_556 . . 93.86(5) no
S3 Mg2 S2 1_554 . 5 93.86(5) no
S3 Mg2 S2 5_556 . 5 86.14(5) no
S2 Mg2 S2 . . 5 180.00(3) no
S3 Mg2 S1 1_554 . . 83.16(4) no
S3 Mg2 S1 5_556 . . 96.84(4) no
S2 Mg2 S1 . . . 87.66(4) no
S2 Mg2 S1 5 . . 92.34(4) no
S3 Mg2 S1 1_554 . 5 96.84(4) no
S3 Mg2 S1 5_556 . 5 83.16(4) no
S2 Mg2 S1 . . 5 92.34(4) no
S2 Mg2 S1 5 . 5 87.66(4) no
S1 Mg2 S1 . . 5 180.00(3) no
S3 Mg2 Sn1 1_554 . 5 100.94(5) no
S3 Mg2 Sn1 5_556 . 5 79.06(5) no
S2 Mg2 Sn1 . . 5 135.91(4) no
S2 Mg2 Sn1 5 . 5 44.09(4) no
S1 Mg2 Sn1 . . 5 136.21(2) no
S1 Mg2 Sn1 5 . 5 43.79(2) no
