# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1888057'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ge Na2 S4 Sr'
_chemical_formula_weight         334.43

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   23.5427(14)
_cell_length_b                   23.5427(14)
_cell_length_c                   6.9458(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3334.0(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3599
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
_exptl_absorpt_coefficient_mu    12.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4775
_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            6493
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1669
_reflns_number_gt                1590
_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)+(0.0450P)²+29.2915P] 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       0.00076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(12)
_refine_ls_number_reflns         1669
_refine_ls_number_parameters     74
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Ge1 Ge 0.47828(3) 0.14412(3) 0.15180(11) 0.01180(19) Uani 1 1 d . . .
Sr1 Sr 0.67535(3) 0.19453(3) 0.15332(11) 0.01653(19) Uani 1 1 d . . .
S1 S 0.57123(8) 0.23115(9) 0.2473(3) 0.0155(4) Uani 1 1 d . . .
S2 S 0.42735(9) 0.18489(9) -0.0151(3) 0.0160(4) Uani 1 1 d . . .
S3 S 0.41853(9) 0.08291(9) 0.3967(3) 0.0150(4) Uani 1 1 d . . .
S4 S 0.49596(13) 0.08472(11) -0.0566(3) 0.0282(5) Uani 1 1 d . . .
Na1 Na 0.53929(15) 0.00429(14) 0.1052(4) 0.0166(6) Uani 1 1 d . . .
Na2 Na 0.3544(3) 0.0636(3) 0.7805(9) 0.0722(17) 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
Ge1 S4 2.192(2) . ?
Ge1 S2 2.2034(19) . ?
Ge1 S3 2.2186(19) . ?
Ge1 S1 2.2233(18) . ?
Ge1 Na2 3.411(5) 9_554 ?
Ge1 Na1 3.437(3) 16_554 ?
Ge1 Sr1 3.6306(11) 5_654 ?
Ge1 Sr1 3.6507(11) 5_655 ?
Ge1 Sr1 3.8600(10) 3_665 ?
Sr1 S1 3.023(2) 5_654 ?
Sr1 S1 3.048(2) . ?
Sr1 S3 3.077(2) 5_654 ?
Sr1 S1 3.078(2) 2_655 ?
Sr1 S2 3.0885(19) 5_655 ?
Sr1 S4 3.103(2) 5_655 ?
Sr1 S2 3.1234(19) 2_655 ?
Sr1 Ge1 3.6306(11) 5_655 ?
Sr1 Ge1 3.6507(11) 5_654 ?
Sr1 Na2 3.656(5) 5_654 ?
Sr1 Ge1 3.8600(10) 2_655 ?
Sr1 Na1 4.011(3) . ?
S1 Sr1 3.023(2) 5_655 ?
S1 Sr1 3.078(2) 3_665 ?
S2 Na1 2.833(3) 16_554 ?
S2 Na2 2.866(6) 1_554 ?
S2 Na1 2.935(3) 14_544 ?
S2 Sr1 3.0885(19) 5_654 ?
S2 Sr1 3.1234(19) 3_665 ?
S3 Na2 2.899(6) 9_554 ?
S3 Na1 2.914(4) 16_554 ?
S3 Na1 2.957(4) 5_655 ?
S3 Na2 2.984(6) . ?
S3 Sr1 3.077(2) 5_655 ?
S3 Na2 3.282(7) 14_544 ?
S4 Na1 2.796(4) . ?
S4 Na1 2.873(3) 5_654 ?
S4 Na2 2.925(7) 9_554 ?
S4 Sr1 3.103(2) 5_654 ?
S4 Na2 3.313(7) 1_554 ?
Na1 S2 2.833(3) 10_554 ?
Na1 S4 2.873(3) 5_655 ?
Na1 S3 2.914(4) 10_554 ?
Na1 S2 2.935(3) 9 ?
Na1 S3 2.957(4) 5_654 ?
Na1 Ge1 3.437(3) 10_554 ?
Na1 Na2 3.587(7) 9_554 ?
Na1 Na2 3.721(6) 5_654 ?
Na1 Na1 3.888(3) 5_654 ?
Na1 Na1 3.888(3) 5_655 ?
Na1 Na2 3.892(6) 10_553 ?
Na2 S2 2.866(6) 1_556 ?
Na2 S3 2.899(6) 14_545 ?
Na2 S4 2.925(7) 14_545 ?
Na2 Na2 3.256(8) 9 ?
Na2 Na2 3.256(8) 14_544 ?
Na2 S3 3.282(7) 9 ?
Na2 S4 3.313(7) 1_556 ?
Na2 Ge1 3.411(5) 14_545 ?
Na2 Na1 3.586(7) 14_545 ?
Na2 Sr1 3.656(5) 5_655 ?
Na2 Na1 3.721(6) 5_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
S4 Ge1 S2 104.40(8) . . ?
S4 Ge1 S3 110.67(8) . . ?
S2 Ge1 S3 112.33(8) . . ?
S4 Ge1 S1 111.81(9) . . ?
S2 Ge1 S1 104.76(7) . . ?
S3 Ge1 S1 112.46(8) . . ?
S4 Ge1 Na2 58.20(14) . 9_554 ?
S2 Ge1 Na2 103.16(11) . 9_554 ?
S3 Ge1 Na2 57.41(13) . 9_554 ?
S1 Ge1 Na2 151.99(12) . 9_554 ?
S4 Ge1 Na1 126.61(9) . 16_554 ?
S2 Ge1 Na1 55.23(7) . 16_554 ?
S3 Ge1 Na1 57.29(7) . 16_554 ?
S1 Ge1 Na1 120.80(8) . 16_554 ?
Na2 Ge1 Na1 77.80(13) 9_554 16_554 ?
S4 Ge1 Sr1 58.33(6) . 5_654 ?
S2 Ge1 Sr1 57.92(5) . 5_654 ?
S3 Ge1 Sr1 157.21(6) . 5_654 ?
S1 Ge1 Sr1 90.31(5) . 5_654 ?
Na2 Ge1 Sr1 102.70(12) 9_554 5_654 ?
Na1 Ge1 Sr1 110.96(5) 16_554 5_654 ?
S4 Ge1 Sr1 137.23(7) . 5_655 ?
S2 Ge1 Sr1 118.23(6) . 5_655 ?
S3 Ge1 Sr1 57.18(5) . 5_655 ?
S1 Ge1 Sr1 55.78(5) . 5_655 ?
Na2 Ge1 Sr1 111.45(11) 9_554 5_655 ?
Na1 Ge1 Sr1 83.92(5) 16_554 5_655 ?
Sr1 Ge1 Sr1 145.08(3) 5_654 5_655 ?
S4 Ge1 Sr1 132.98(6) . 3_665 ?
S2 Ge1 Sr1 54.00(5) . 3_665 ?
S3 Ge1 Sr1 116.18(6) . 3_665 ?
S1 Ge1 Sr1 52.83(5) . 3_665 ?
Na2 Ge1 Sr1 154.26(11) 9_554 3_665 ?
Na1 Ge1 Sr1 78.66(5) 16_554 3_665 ?
Sr1 Ge1 Sr1 76.306(19) 5_654 3_665 ?
Sr1 Ge1 Sr1 76.08(2) 5_655 3_665 ?
S1 Sr1 S1 83.73(4) 5_654 . ?
S1 Sr1 S3 74.49(5) 5_654 5_654 ?
S1 Sr1 S3 129.02(5) . 5_654 ?
S1 Sr1 S1 90.08(5) 5_654 2_655 ?
S1 Sr1 S1 82.43(6) . 2_655 ?
S3 Sr1 S1 141.41(5) 5_654 2_655 ?
S1 Sr1 S2 152.31(5) 5_654 5_655 ?
S1 Sr1 S2 118.89(5) . 5_655 ?
S3 Sr1 S2 99.05(5) 5_654 5_655 ?
S1 Sr1 S2 78.35(5) 2_655 5_655 ?
S1 Sr1 S4 136.10(6) 5_654 5_655 ?
S1 Sr1 S4 79.07(6) . 5_655 ?
S3 Sr1 S4 85.69(6) 5_654 5_655 ?
S1 Sr1 S4 126.60(6) 2_655 5_655 ?
S2 Sr1 S4 68.25(5) 5_655 5_655 ?
S1 Sr1 S2 78.62(5) 5_654 2_655 ?
S1 Sr1 S2 145.99(5) . 2_655 ?
S3 Sr1 S2 73.44(5) 5_654 2_655 ?
S1 Sr1 S2 68.86(5) 2_655 2_655 ?
S2 Sr1 S2 73.76(4) 5_655 2_655 ?
S4 Sr1 S2 132.75(6) 5_655 2_655 ?
S1 Sr1 Ge1 170.46(4) 5_654 5_655 ?
S1 Sr1 Ge1 87.78(4) . 5_655 ?
S3 Sr1 Ge1 107.94(4) 5_654 5_655 ?
S1 Sr1 Ge1 93.13(4) 2_655 5_655 ?
S2 Sr1 Ge1 37.19(4) 5_655 5_655 ?
S4 Sr1 Ge1 36.96(4) 5_655 5_655 ?
S2 Sr1 Ge1 110.92(4) 2_655 5_655 ?
S1 Sr1 Ge1 37.45(4) 5_654 5_654 ?
S1 Sr1 Ge1 111.66(4) . 5_654 ?
S3 Sr1 Ge1 37.29(3) 5_654 5_654 ?
S1 Sr1 Ge1 117.25(4) 2_655 5_654 ?
S2 Sr1 Ge1 128.79(4) 5_655 5_654 ?
S4 Sr1 Ge1 116.15(5) 5_655 5_654 ?
S2 Sr1 Ge1 69.04(4) 2_655 5_654 ?
Ge1 Sr1 Ge1 145.08(3) 5_655 5_654 ?
S1 Sr1 Na2 125.00(11) 5_654 5_654 ?
S1 Sr1 Na2 137.02(12) . 5_654 ?
S3 Sr1 Na2 51.74(10) 5_654 5_654 ?
S1 Sr1 Na2 123.45(10) 2_655 5_654 ?
S2 Sr1 Na2 49.40(10) 5_655 5_654 ?
S4 Sr1 Na2 58.01(13) 5_655 5_654 ?
S2 Sr1 Na2 76.16(12) 2_655 5_654 ?
Ge1 Sr1 Na2 59.86(11) 5_655 5_654 ?
Ge1 Sr1 Na2 87.73(10) 5_654 5_654 ?
S1 Sr1 Ge1 89.59(4) 5_654 2_655 ?
S1 Sr1 Ge1 117.29(4) . 2_655 ?
S3 Sr1 Ge1 108.19(4) 5_654 2_655 ?
S1 Sr1 Ge1 35.14(3) 2_655 2_655 ?
S2 Sr1 Ge1 66.49(4) 5_655 2_655 ?
S4 Sr1 Ge1 134.13(4) 5_655 2_655 ?
S2 Sr1 Ge1 34.80(3) 2_655 2_655 ?
Ge1 Sr1 Ge1 98.20(2) 5_655 2_655 ?
Ge1 Sr1 Ge1 97.86(2) 5_654 2_655 ?
Na2 Sr1 Ge1 96.16(11) 5_654 2_655 ?
S1 Sr1 Na1 95.61(6) 5_654 . ?
S1 Sr1 Na1 91.57(6) . . ?
S3 Sr1 Na1 47.07(5) 5_654 . ?
S1 Sr1 Na1 171.25(6) 2_655 . ?
S2 Sr1 Na1 99.21(5) 5_655 . ?
S4 Sr1 Na1 45.46(6) 5_655 . ?
S2 Sr1 Na1 118.76(6) 2_655 . ?
Ge1 Sr1 Na1 80.22(4) 5_655 . ?
Ge1 Sr1 Na1 70.88(4) 5_654 . ?
Na2 Sr1 Na1 57.85(11) 5_654 . ?
Ge1 Sr1 Na1 151.09(5) 2_655 . ?
Ge1 S1 Sr1 86.77(6) . 5_655 ?
Ge1 S1 Sr1 103.63(7) . . ?
Sr1 S1 Sr1 112.81(6) 5_655 . ?
Ge1 S1 Sr1 92.03(6) . 3_665 ?
Sr1 S1 Sr1 98.76(6) 5_655 3_665 ?
Sr1 S1 Sr1 145.18(7) . 3_665 ?
Ge1 S2 Na1 85.07(9) . 16_554 ?
Ge1 S2 Na2 90.69(16) . 1_554 ?
Na1 S2 Na2 86.16(13) 16_554 1_554 ?
Ge1 S2 Na1 164.02(10) . 14_544 ?
Na1 S2 Na1 84.74(9) 16_554 14_544 ?
Na2 S2 Na1 76.37(16) 1_554 14_544 ?
Ge1 S2 Sr1 84.89(6) . 5_654 ?
Na1 S2 Sr1 159.09(9) 16_554 5_654 ?
Na2 S2 Sr1 75.67(11) 1_554 5_654 ?
Na1 S2 Sr1 100.62(7) 14_544 5_654 ?
Ge1 S2 Sr1 91.20(6) . 3_665 ?
Na1 S2 Sr1 102.10(8) 16_554 3_665 ?
Na2 S2 Sr1 171.65(13) 1_554 3_665 ?
Na1 S2 Sr1 102.96(8) 14_544 3_665 ?
Sr1 S2 Sr1 96.40(5) 5_654 3_665 ?
Ge1 S3 Na2 82.44(15) . 9_554 ?
Ge1 S3 Na1 82.87(8) . 16_554 ?
Na2 S3 Na1 95.41(14) 9_554 16_554 ?
Ge1 S3 Na1 117.98(9) . 5_655 ?
Na2 S3 Na1 83.32(14) 9_554 5_655 ?
Na1 S3 Na1 158.56(11) 16_554 5_655 ?
Ge1 S3 Na2 153.12(15) . . ?
Na2 S3 Na2 122.79(18) 9_554 . ?
Na1 S3 Na2 85.36(15) 16_554 . ?
Na1 S3 Na2 77.57(15) 5_655 . ?
Ge1 S3 Sr1 85.53(6) . 5_655 ?
Na2 S3 Sr1 155.15(15) 9_554 5_655 ?
Na1 S3 Sr1 104.59(8) 16_554 5_655 ?
Na1 S3 Sr1 83.28(7) 5_655 5_655 ?
Na2 S3 Sr1 74.18(12) . 5_655 ?
Ge1 S3 Na2 135.34(14) . 14_544 ?
Na2 S3 Na2 63.21(8) 9_554 14_544 ?
Na1 S3 Na2 73.55(11) 16_554 14_544 ?
Na1 S3 Na2 86.97(11) 5_655 14_544 ?
Na2 S3 Na2 62.39(12) . 14_544 ?
Sr1 S3 Na2 136.57(14) 5_655 14_544 ?
Ge1 S4 Na1 114.61(10) . . ?
Ge1 S4 Na1 153.35(13) . 5_654 ?
Na1 S4 Na1 86.59(9) . 5_654 ?
Ge1 S4 Na2 82.24(14) . 9_554 ?
Na1 S4 Na2 77.60(14) . 9_554 ?
Na1 S4 Na2 87.20(14) 5_654 9_554 ?
Ge1 S4 Sr1 84.71(7) . 5_654 ?
Na1 S4 Sr1 148.55(11) . 5_654 ?
Na1 S4 Sr1 84.21(8) 5_654 5_654 ?
Na2 S4 Sr1 131.67(15) 9_554 5_654 ?
Ge1 S4 Na2 79.84(12) . 1_554 ?
Na1 S4 Na2 135.71(16) . 1_554 ?
Na1 S4 Na2 73.58(13) 5_654 1_554 ?
Na2 S4 Na2 62.56(19) 9_554 1_554 ?
Sr1 S4 Na2 69.40(12) 5_654 1_554 ?
S4 Na1 S2 94.78(10) . 10_554 ?
S4 Na1 S4 92.71(11) . 5_655 ?
S2 Na1 S4 169.77(13) 10_554 5_655 ?
S4 Na1 S3 173.53(12) . 10_554 ?
S2 Na1 S3 79.43(9) 10_554 10_554 ?
S4 Na1 S3 93.40(10) 5_655 10_554 ?
S4 Na1 S2 103.36(11) . 9 ?
S2 Na1 S2 80.50(9) 10_554 9 ?
S4 Na1 S2 91.01(10) 5_655 9 ?
S3 Na1 S2 78.67(9) 10_554 9 ?
S4 Na1 S3 88.03(10) . 5_654 ?
S2 Na1 S3 94.96(10) 10_554 5_654 ?
S4 Na1 S3 92.25(10) 5_655 5_654 ?
S3 Na1 S3 89.59(10) 10_554 5_654 ?
S2 Na1 S3 167.99(12) 9 5_654 ?
S4 Na1 Ge1 134.48(11) . 10_554 ?
S2 Na1 Ge1 39.70(5) 10_554 10_554 ?
S4 Na1 Ge1 132.34(11) 5_655 10_554 ?
S3 Na1 Ge1 39.83(5) 10_554 10_554 ?
S2 Na1 Ge1 74.18(7) 9 10_554 ?
S3 Na1 Ge1 95.18(9) 5_654 10_554 ?
S4 Na1 Na2 52.81(12) . 9_554 ?
S2 Na1 Na2 80.85(12) 10_554 9_554 ?
S4 Na1 Na2 98.26(13) 5_655 9_554 ?
S3 Na1 Na2 128.15(14) 10_554 9_554 ?
S2 Na1 Na2 50.94(12) 9 9_554 ?
S3 Na1 Na2 139.66(14) 5_654 9_554 ?
Ge1 Na1 Na2 105.58(11) 10_554 9_554 ?
S4 Na1 Na2 124.40(14) . 5_654 ?
S2 Na1 Na2 121.45(14) 10_554 5_654 ?
S4 Na1 Na2 58.64(12) 5_655 5_654 ?
S3 Na1 Na2 57.77(11) 10_554 5_654 ?
S2 Na1 Na2 121.74(14) 9 5_654 ?
S3 Na1 Na2 51.54(12) 5_654 5_654 ?
Ge1 Na1 Na2 90.88(11) 10_554 5_654 ?
Na2 Na1 Na2 156.81(19) 9_554 5_654 ?
S4 Na1 Na1 47.53(8) . 5_654 ?
S2 Na1 Na1 48.74(6) 10_554 5_654 ?
S4 Na1 Na1 139.85(10) 5_655 5_654 ?
S3 Na1 Na1 126.16(8) 10_554 5_654 ?
S2 Na1 Na1 102.27(11) 9 5_654 ?
S3 Na1 Na1 82.52(7) 5_654 5_654 ?
Ge1 Na1 Na1 87.80(5) 10_554 5_654 ?
Na2 Na1 Na1 64.54(14) 9_554 5_654 ?
Na2 Na1 Na1 133.74(14) 5_654 5_654 ?
S4 Na1 Na1 92.44(11) . 5_655 ?
S2 Na1 Na1 126.66(10) 10_554 5_655 ?
S4 Na1 Na1 45.88(6) 5_655 5_655 ?
S3 Na1 Na1 93.34(7) 10_554 5_655 ?
S2 Na1 Na1 46.52(7) 9 5_655 ?
S3 Na1 Na1 138.11(8) 5_654 5_655 ?
Ge1 Na1 Na1 113.26(5) 10_554 5_655 ?
Na2 Na1 Na1 62.61(14) 9_554 5_655 ?
Na2 Na1 Na1 96.12(13) 5_654 5_655 ?
Na1 Na1 Na1 126.55(16) 5_654 5_655 ?
S4 Na1 Na2 92.91(13) . 10_553 ?
S2 Na1 Na2 47.27(10) 10_554 10_553 ?
S4 Na1 Na2 139.25(14) 5_655 10_553 ?
S3 Na1 Na2 81.05(13) 10_554 10_553 ?
S2 Na1 Na2 126.56(12) 9 10_553 ?
S3 Na1 Na2 47.71(10) 5_654 10_553 ?
Ge1 Na1 Na2 59.09(10) 10_554 10_553 ?
Na2 Na1 Na2 116.94(19) 9_554 10_553 ?
Na2 Na1 Na2 85.41(12) 5_654 10_553 ?
Na1 Na1 Na2 54.89(12) 5_654 10_553 ?
Na1 Na1 Na2 172.28(9) 5_655 10_553 ?
S2 Na2 S3 95.55(18) 1_556 14_545 ?
S2 Na2 S4 101.9(2) 1_556 14_545 ?
S3 Na2 S4 77.05(14) 14_545 14_545 ?
S2 Na2 S3 106.59(18) 1_556 . ?
S3 Na2 S3 156.7(2) 14_545 . ?
S4 Na2 S3 90.9(2) 14_545 . ?
S2 Na2 Na2 93.4(2) 1_556 9 ?
S3 Na2 Na2 64.15(8) 14_545 9 ?
S4 Na2 Na2 139.5(2) 14_545 9 ?
S3 Na2 Na2 120.5(3) . 9 ?
S2 Na2 Na2 161.6(3) 1_556 14_544 ?
S3 Na2 Na2 93.4(2) 14_545 14_544 ?
S4 Na2 Na2 64.6(2) 14_545 14_544 ?
S3 Na2 Na2 63.30(7) . 14_544 ?
Na2 Na2 Na2 105.0(2) 9 14_544 ?
S2 Na2 S3 144.4(3) 1_556 9 ?
S3 Na2 S3 83.77(16) 14_545 9 ?
S4 Na2 S3 112.42(19) 14_545 9 ?
S3 Na2 S3 82.48(14) . 9 ?
Na2 Na2 S3 54.31(18) 9 9 ?
Na2 Na2 S3 52.64(14) 14_544 9 ?
S2 Na2 S4 67.97(14) 1_556 1_556 ?
S3 Na2 S4 112.3(2) 14_545 1_556 ?
S4 Na2 S4 166.3(2) 14_545 1_556 ?
S3 Na2 S4 83.56(13) . 1_556 ?
Na2 Na2 S4 52.9(2) 9 1_556 ?
Na2 Na2 S4 122.8(2) 14_544 1_556 ?
S3 Na2 S4 79.38(16) 9 1_556 ?
S2 Na2 Ge1 112.26(17) 1_556 14_545 ?
S3 Na2 Ge1 40.15(7) 14_545 14_545 ?
S4 Na2 Ge1 39.56(8) 14_545 14_545 ?
S3 Na2 Ge1 121.0(2) . 14_545 ?
Na2 Na2 Ge1 99.90(14) 9 14_545 ?
Na2 Na2 Ge1 66.1(2) 14_544 14_545 ?
S3 Na2 Ge1 89.96(14) 9 14_545 ?
S4 Na2 Ge1 151.9(2) 1_556 14_545 ?
S2 Na2 Na1 52.69(12) 1_556 14_545 ?
S3 Na2 Na1 88.91(15) 14_545 14_545 ?
S4 Na2 Na1 49.59(12) 14_545 14_545 ?
S3 Na2 Na1 98.5(2) . 14_545 ?
Na2 Na2 Na1 135.57(17) 9 14_545 ?
Na2 Na2 Na1 111.6(2) 14_544 14_545 ?
S3 Na2 Na1 161.9(2) 9 14_545 ?
S4 Na2 Na1 118.73(17) 1_556 14_545 ?
Ge1 Na2 Na1 73.95(13) 14_545 14_545 ?
S2 Na2 Sr1 54.92(10) 1_556 5_655 ?
S3 Na2 Sr1 149.2(2) 14_545 5_655 ?
S4 Na2 Sr1 114.3(2) 14_545 5_655 ?
S3 Na2 Sr1 54.07(9) . 5_655 ?
Na2 Na2 Sr1 105.3(3) 9 5_655 ?
Na2 Na2 Sr1 117.37(13) 14_544 5_655 ?
S3 Na2 Sr1 114.52(16) 9 5_655 ?
S4 Na2 Sr1 52.60(9) 1_556 5_655 ?
Ge1 Na2 Sr1 152.0(2) 14_545 5_655 ?
Na1 Na2 Sr1 79.59(14) 14_545 5_655 ?
S2 Na2 Na1 110.67(17) 1_556 5_655 ?
S3 Na2 Na1 127.6(2) 14_545 5_655 ?
S4 Na2 Na1 134.9(2) 14_545 5_655 ?
S3 Na2 Na1 50.89(10) . 5_655 ?
Na2 Na2 Na1 69.6(2) 9 5_655 ?
Na2 Na2 Na1 75.76(12) 14_544 5_655 ?
S3 Na2 Na1 48.68(10) 9 5_655 ?
S4 Na2 Na1 47.78(10) 1_556 5_655 ?
Ge1 Na2 Na1 136.28(18) 14_545 5_655 ?
Na1 Na2 Na1 143.07(17) 14_545 5_655 ?
Sr1 Na2 Na1 65.85(10) 5_655 5_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.204
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1888059'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ge Li2 S4 Sr'
_chemical_formula_weight         302.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42m

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

_cell_length_a                   6.5420(15)
_cell_length_b                   6.5420(15)
_cell_length_c                   7.751(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     331.73(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    795
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_exptl_absorpt_coefficient_mu    13.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5230
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            818
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         24.86
_reflns_number_total             166
_reflns_number_gt                164
_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)+(0.0251P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_number_reflns         166
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.295
_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
Ge1 Ge 0.0000 1.0000 0.5000 0.0064(4) Uani 1 8 d S . .
S1 S 0.19565(18) 0.80435(18) 0.33770(18) 0.0093(4) Uani 1 2 d S . .
Sr1 Sr 0.0000 1.0000 0.0000 0.0097(4) Uani 1 8 d S . .
Li1 Li 0.0000 0.5000 0.2500 0.024(4) Uani 1 4 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
Ge1 S1 2.2043(16) 4_666 ?
Ge1 S1 2.2043(16) 3_575 ?
Ge1 S1 2.2043(16) 2_466 ?
Ge1 S1 2.2043(16) . ?
S1 Li1 2.4627(7) . ?
S1 Li1 2.4627(7) 13_565 ?
S1 Sr1 3.0840(17) 9_545 ?
S1 Sr1 3.1824(17) . ?
Sr1 S1 3.0840(17) 10_465 ?
Sr1 S1 3.0840(17) 12 ?
Sr1 S1 3.0840(17) 11_564 ?
Sr1 S1 3.0840(17) 9_454 ?
Sr1 S1 3.1824(17) 2_465 ?
Sr1 S1 3.1824(17) 3_575 ?
Sr1 S1 3.1824(17) 4_665 ?
Sr1 Li1 3.8019(8) 13_565 ?
Sr1 Li1 3.8019(8) 5_565 ?
Sr1 Li1 3.8019(8) 1_565 ?
Sr1 Li1 3.8019(7) 9_454 ?
Li1 S1 2.4627(7) 3_565 ?
Li1 S1 2.4627(7) 12 ?
Li1 S1 2.4627(7) 10_455 ?
Li1 Sr1 3.8019(8) 9_545 ?
Li1 Sr1 3.8019(8) 1_545 ?
Li1 Sr1 3.8019(7) 9_445 ?

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 Ge1 S1 109.01(4) 4_666 3_575 ?
S1 Ge1 S1 110.40(8) 4_666 2_466 ?
S1 Ge1 S1 109.01(4) 3_575 2_466 ?
S1 Ge1 S1 109.01(4) 4_666 . ?
S1 Ge1 S1 110.40(8) 3_575 . ?
S1 Ge1 S1 109.01(4) 2_466 . ?
Ge1 S1 Li1 108.98(4) . . ?
Ge1 S1 Li1 108.98(4) . 13_565 ?
Li1 S1 Li1 139.84(6) . 13_565 ?
Ge1 S1 Sr1 121.13(6) . 9_545 ?
Li1 S1 Sr1 85.77(4) . 9_545 ?
Li1 S1 Sr1 85.77(4) 13_565 9_545 ?
Ge1 S1 Sr1 90.13(6) . . ?
Li1 S1 Sr1 83.63(4) . . ?
Li1 S1 Sr1 83.63(4) 13_565 . ?
Sr1 S1 Sr1 148.74(5) 9_545 . ?
S1 Sr1 S1 131.85(6) 10_465 12 ?
S1 Sr1 S1 99.58(2) 10_465 11_564 ?
S1 Sr1 S1 99.58(2) 12 11_564 ?
S1 Sr1 S1 99.58(2) 10_465 9_454 ?
S1 Sr1 S1 99.58(2) 12 9_454 ?
S1 Sr1 S1 131.85(6) 11_564 9_454 ?
S1 Sr1 S1 148.74(5) 10_465 2_465 ?
S1 Sr1 S1 79.41(3) 12 2_465 ?
S1 Sr1 S1 70.397(19) 11_564 2_465 ?
S1 Sr1 S1 70.397(19) 9_454 2_465 ?
S1 Sr1 S1 70.397(19) 10_465 3_575 ?
S1 Sr1 S1 70.397(19) 12 3_575 ?
S1 Sr1 S1 148.74(5) 11_564 3_575 ?
S1 Sr1 S1 79.41(3) 9_454 3_575 ?
S1 Sr1 S1 132.57(4) 2_465 3_575 ?
S1 Sr1 S1 70.397(19) 10_465 . ?
S1 Sr1 S1 70.397(19) 12 . ?
S1 Sr1 S1 79.41(3) 11_564 . ?
S1 Sr1 S1 148.74(5) 9_454 . ?
S1 Sr1 S1 132.57(4) 2_465 . ?
S1 Sr1 S1 69.33(6) 3_575 . ?
S1 Sr1 S1 79.41(3) 10_465 4_665 ?
S1 Sr1 S1 148.74(5) 12 4_665 ?
S1 Sr1 S1 70.397(19) 11_564 4_665 ?
S1 Sr1 S1 70.397(19) 9_454 4_665 ?
S1 Sr1 S1 69.33(6) 2_465 4_665 ?
S1 Sr1 S1 132.57(4) 3_575 4_665 ?
S1 Sr1 S1 132.57(4) . 4_665 ?
S1 Sr1 Li1 40.239(10) 10_465 13_565 ?
S1 Sr1 Li1 110.34(3) 12 13_565 ?
S1 Sr1 Li1 69.66(3) 11_564 13_565 ?
S1 Sr1 Li1 139.761(10) 9_454 13_565 ?
S1 Sr1 Li1 139.928(10) 2_465 13_565 ?
S1 Sr1 Li1 85.80(3) 3_575 13_565 ?
S1 Sr1 Li1 40.072(10) . 13_565 ?
S1 Sr1 Li1 94.20(3) 4_665 13_565 ?
S1 Sr1 Li1 139.761(10) 10_465 5_565 ?
S1 Sr1 Li1 69.66(3) 12 5_565 ?
S1 Sr1 Li1 40.239(10) 11_564 5_565 ?
S1 Sr1 Li1 110.34(3) 9_454 5_565 ?
S1 Sr1 Li1 40.072(10) 2_465 5_565 ?
S1 Sr1 Li1 139.928(10) 3_575 5_565 ?
S1 Sr1 Li1 94.20(3) . 5_565 ?
S1 Sr1 Li1 85.80(3) 4_665 5_565 ?
Li1 Sr1 Li1 105.057(10) 13_565 5_565 ?
S1 Sr1 Li1 40.239(10) 10_465 1_565 ?
S1 Sr1 Li1 110.34(3) 12 1_565 ?
S1 Sr1 Li1 139.761(10) 11_564 1_565 ?
S1 Sr1 Li1 69.66(3) 9_454 1_565 ?
S1 Sr1 Li1 139.928(10) 2_465 1_565 ?
S1 Sr1 Li1 40.072(10) 3_575 1_565 ?
S1 Sr1 Li1 85.80(3) . 1_565 ?
S1 Sr1 Li1 94.20(3) 4_665 1_565 ?
Li1 Sr1 Li1 74.943(10) 13_565 1_565 ?
Li1 Sr1 Li1 180.0 5_565 1_565 ?
S1 Sr1 Li1 139.761(10) 10_465 9_454 ?
S1 Sr1 Li1 69.66(3) 12 9_454 ?
S1 Sr1 Li1 110.34(3) 11_564 9_454 ?
S1 Sr1 Li1 40.239(10) 9_454 9_454 ?
S1 Sr1 Li1 40.072(10) 2_465 9_454 ?
S1 Sr1 Li1 94.20(3) 3_575 9_454 ?
S1 Sr1 Li1 139.928(10) . 9_454 ?
S1 Sr1 Li1 85.80(3) 4_665 9_454 ?
Li1 Sr1 Li1 180.0 13_565 9_454 ?
Li1 Sr1 Li1 74.943(10) 5_565 9_454 ?
Li1 Sr1 Li1 105.057(10) 1_565 9_454 ?
S1 Li1 S1 147.95(6) . 3_565 ?
S1 Li1 S1 94.370(17) . 12 ?
S1 Li1 S1 94.370(17) 3_565 12 ?
S1 Li1 S1 94.370(17) . 10_455 ?
S1 Li1 S1 94.370(17) 3_565 10_455 ?
S1 Li1 S1 147.95(6) 12 10_455 ?
S1 Li1 Sr1 54.00(4) . 9_545 ?
S1 Li1 Sr1 107.85(3) 3_565 9_545 ?
S1 Li1 Sr1 146.75(3) 12 9_545 ?
S1 Li1 Sr1 56.30(4) 10_455 9_545 ?
S1 Li1 Sr1 146.75(3) . 1_545 ?
S1 Li1 Sr1 56.30(4) 3_565 1_545 ?
S1 Li1 Sr1 107.85(3) 12 1_545 ?
S1 Li1 Sr1 54.00(4) 10_455 1_545 ?
Sr1 Li1 Sr1 105.057(10) 9_545 1_545 ?
S1 Li1 Sr1 56.30(4) . . ?
S1 Li1 Sr1 146.75(3) 3_565 . ?
S1 Li1 Sr1 54.00(4) 12 . ?
S1 Li1 Sr1 107.85(3) 10_455 . ?
Sr1 Li1 Sr1 105.057(10) 9_545 . ?
Sr1 Li1 Sr1 118.71(2) 1_545 . ?
S1 Li1 Sr1 107.85(3) . 9_445 ?
S1 Li1 Sr1 54.00(4) 3_565 9_445 ?
S1 Li1 Sr1 56.30(4) 12 9_445 ?
S1 Li1 Sr1 146.75(3) 10_455 9_445 ?
Sr1 Li1 Sr1 118.71(2) 9_545 9_445 ?
Sr1 Li1 Sr1 105.057(10) 1_545 9_445 ?
Sr1 Li1 Sr1 105.057(10) . 9_445 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Ge1 S1 Li1 156.98(8) 4_666 . . . ?
S1 Ge1 S1 Li1 -83.31(5) 3_575 . . . ?
S1 Ge1 S1 Li1 36.40(3) 2_466 . . . ?
S1 Ge1 S1 Li1 -36.40(3) 4_666 . . 13_565 ?
S1 Ge1 S1 Li1 83.31(5) 3_575 . . 13_565 ?
S1 Ge1 S1 Li1 -156.98(8) 2_466 . . 13_565 ?
S1 Ge1 S1 Sr1 60.29(3) 4_666 . . 9_545 ?
S1 Ge1 S1 Sr1 180.0 3_575 . . 9_545 ?
S1 Ge1 S1 Sr1 -60.29(3) 2_466 . . 9_545 ?
S1 Ge1 S1 Sr1 -119.71(3) 4_666 . . . ?
S1 Ge1 S1 Sr1 0.0 3_575 . . . ?
S1 Ge1 S1 Sr1 119.71(3) 2_466 . . . ?
Ge1 S1 Sr1 S1 75.74(3) . . . 10_465 ?
Li1 S1 Sr1 S1 -175.17(6) . . . 10_465 ?
Li1 S1 Sr1 S1 -33.342(13) 13_565 . . 10_465 ?
Sr1 S1 Sr1 S1 -104.26(3) 9_545 . . 10_465 ?
Ge1 S1 Sr1 S1 -75.74(3) . . . 12 ?
Li1 S1 Sr1 S1 33.342(13) . . . 12 ?
Li1 S1 Sr1 S1 175.17(6) 13_565 . . 12 ?
Sr1 S1 Sr1 S1 104.26(3) 9_545 . . 12 ?
Ge1 S1 Sr1 S1 180.0 . . . 11_564 ?
Li1 S1 Sr1 S1 -70.92(3) . . . 11_564 ?
Li1 S1 Sr1 S1 70.92(3) 13_565 . . 11_564 ?
Sr1 S1 Sr1 S1 0.0 9_545 . . 11_564 ?
Ge1 S1 Sr1 S1 0.0 . . . 9_454 ?
Li1 S1 Sr1 S1 109.08(3) . . . 9_454 ?
Li1 S1 Sr1 S1 -109.08(3) 13_565 . . 9_454 ?
Sr1 S1 Sr1 S1 180.0 9_545 . . 9_454 ?
Ge1 S1 Sr1 S1 -129.437(10) . . . 2_465 ?
Li1 S1 Sr1 S1 -20.35(2) . . . 2_465 ?
Li1 S1 Sr1 S1 121.48(4) 13_565 . . 2_465 ?
Sr1 S1 Sr1 S1 50.56(10) 9_545 . . 2_465 ?
Ge1 S1 Sr1 S1 0.0 . . . 3_575 ?
Li1 S1 Sr1 S1 109.08(3) . . . 3_575 ?
Li1 S1 Sr1 S1 -109.08(3) 13_565 . . 3_575 ?
Sr1 S1 Sr1 S1 180.0 9_545 . . 3_575 ?
Ge1 S1 Sr1 S1 129.437(10) . . . 4_665 ?
Li1 S1 Sr1 S1 -121.48(4) . . . 4_665 ?
Li1 S1 Sr1 S1 20.35(2) 13_565 . . 4_665 ?
Sr1 S1 Sr1 S1 -50.56(10) 9_545 . . 4_665 ?
Ge1 S1 Sr1 Li1 109.08(3) . . . 13_565 ?
Li1 S1 Sr1 Li1 -141.83(6) . . . 13_565 ?
Sr1 S1 Sr1 Li1 -70.92(3) 9_545 . . 13_565 ?
Ge1 S1 Sr1 Li1 -142.41(3) . . . 5_565 ?
Li1 S1 Sr1 Li1 -33.33(3) . . . 5_565 ?
Li1 S1 Sr1 Li1 108.51(3) 13_565 . . 5_565 ?
Sr1 S1 Sr1 Li1 37.59(8) 9_545 . . 5_565 ?
Ge1 S1 Sr1 Li1 37.59(3) . . . 1_565 ?
Li1 S1 Sr1 Li1 146.67(3) . . . 1_565 ?
Li1 S1 Sr1 Li1 -71.49(3) 13_565 . . 1_565 ?
Sr1 S1 Sr1 Li1 -142.41(8) 9_545 . . 1_565 ?
Ge1 S1 Sr1 Li1 -70.92(3) . . . 9_454 ?
Li1 S1 Sr1 Li1 38.17(6) . . . 9_454 ?
Li1 S1 Sr1 Li1 180.0 13_565 . . 9_454 ?
Sr1 S1 Sr1 Li1 109.08(3) 9_545 . . 9_454 ?
Ge1 S1 Li1 S1 -58.05(5) . . . 3_565 ?
Li1 S1 Li1 S1 141.78(11) 13_565 . . 3_565 ?
Sr1 S1 Li1 S1 63.46(2) 9_545 . . 3_565 ?
Sr1 S1 Li1 S1 -146.00(3) . . . 3_565 ?
Ge1 S1 Li1 S1 47.38(3) . . . 12 ?
Li1 S1 Li1 S1 -112.79(13) 13_565 . . 12 ?
Sr1 S1 Li1 S1 168.89(5) 9_545 . . 12 ?
Sr1 S1 Li1 S1 -40.57(4) . . . 12 ?
Ge1 S1 Li1 S1 -163.49(7) . . . 10_455 ?
Li1 S1 Li1 S1 36.34(10) 13_565 . . 10_455 ?
Sr1 S1 Li1 S1 -41.971(18) 9_545 . . 10_455 ?
Sr1 S1 Li1 S1 108.57(5) . . . 10_455 ?
Ge1 S1 Li1 Sr1 -121.51(7) . . . 9_545 ?
Li1 S1 Li1 Sr1 78.32(10) 13_565 . . 9_545 ?
Sr1 S1 Li1 Sr1 150.54(4) . . . 9_545 ?
Ge1 S1 Li1 Sr1 180.0 . . . 1_545 ?
Li1 S1 Li1 Sr1 19.83(15) 13_565 . . 1_545 ?
Sr1 S1 Li1 Sr1 -58.49(7) 9_545 . . 1_545 ?
Sr1 S1 Li1 Sr1 92.06(7) . . . 1_545 ?
Ge1 S1 Li1 Sr1 87.94(6) . . . . ?
Li1 S1 Li1 Sr1 -72.23(10) 13_565 . . . ?
Sr1 S1 Li1 Sr1 -150.54(4) 9_545 . . . ?
Ge1 S1 Li1 Sr1 -8.56(7) . . . 9_445 ?
Li1 S1 Li1 Sr1 -168.73(9) 13_565 . . 9_445 ?
Sr1 S1 Li1 Sr1 112.95(3) 9_545 . . 9_445 ?
Sr1 S1 Li1 Sr1 -96.50(3) . . . 9_445 ?
S1 Sr1 Li1 S1 4.85(6) 10_465 . . . ?
S1 Sr1 Li1 S1 -126.72(2) 12 . . . ?
S1 Sr1 Li1 S1 97.82(3) 11_564 . . . ?
S1 Sr1 Li1 S1 -130.61(8) 9_454 . . . ?
S1 Sr1 Li1 S1 165.12(2) 2_465 . . . ?
S1 Sr1 Li1 S1 -62.45(6) 3_575 . . . ?
S1 Sr1 Li1 S1 102.67(8) 4_665 . . . ?
Li1 Sr1 Li1 S1 24.33(4) 13_565 . . . ?
Li1 Sr1 Li1 S1 141.34(4) 5_565 . . . ?
Li1 Sr1 Li1 S1 -38.66(4) 1_565 . . . ?
Li1 Sr1 Li1 S1 -155.67(4) 9_454 . . . ?
S1 Sr1 Li1 S1 152.08(6) 10_465 . . 3_565 ?
S1 Sr1 Li1 S1 20.51(9) 12 . . 3_565 ?
S1 Sr1 Li1 S1 -114.95(7) 11_564 . . 3_565 ?
S1 Sr1 Li1 S1 16.63(6) 9_454 . . 3_565 ?
S1 Sr1 Li1 S1 -47.65(6) 2_465 . . 3_565 ?
S1 Sr1 Li1 S1 84.79(7) 3_575 . . 3_565 ?
S1 Sr1 Li1 S1 147.23(7) . . . 3_565 ?
S1 Sr1 Li1 S1 -110.10(8) 4_665 . . 3_565 ?
Li1 Sr1 Li1 S1 171.56(6) 13_565 . . 3_565 ?
Li1 Sr1 Li1 S1 -71.43(6) 5_565 . . 3_565 ?
Li1 Sr1 Li1 S1 108.57(6) 1_565 . . 3_565 ?
Li1 Sr1 Li1 S1 -8.44(6) 9_454 . . 3_565 ?
S1 Sr1 Li1 S1 131.57(6) 10_465 . . 12 ?
S1 Sr1 Li1 S1 -135.46(2) 11_564 . . 12 ?
S1 Sr1 Li1 S1 -3.88(8) 9_454 . . 12 ?
S1 Sr1 Li1 S1 -68.16(3) 2_465 . . 12 ?
S1 Sr1 Li1 S1 64.28(5) 3_575 . . 12 ?
S1 Sr1 Li1 S1 126.72(2) . . . 12 ?
S1 Sr1 Li1 S1 -130.61(8) 4_665 . . 12 ?
Li1 Sr1 Li1 S1 151.05(4) 13_565 . . 12 ?
Li1 Sr1 Li1 S1 -91.94(4) 5_565 . . 12 ?
Li1 Sr1 Li1 S1 88.06(4) 1_565 . . 12 ?
Li1 Sr1 Li1 S1 -28.95(4) 9_454 . . 12 ?
S1 Sr1 Li1 S1 -78.34(4) 10_465 . . 10_455 ?
S1 Sr1 Li1 S1 150.09(6) 12 . . 10_455 ?
S1 Sr1 Li1 S1 14.63(5) 11_564 . . 10_455 ?
S1 Sr1 Li1 S1 146.20(5) 9_454 . . 10_455 ?
S1 Sr1 Li1 S1 81.93(4) 2_465 . . 10_455 ?
S1 Sr1 Li1 S1 -145.64(5) 3_575 . . 10_455 ?
S1 Sr1 Li1 S1 -83.19(5) . . . 10_455 ?
S1 Sr1 Li1 S1 19.48(6) 4_665 . . 10_455 ?
Li1 Sr1 Li1 S1 -58.86(4) 13_565 . . 10_455 ?
Li1 Sr1 Li1 S1 58.14(4) 5_565 . . 10_455 ?
Li1 Sr1 Li1 S1 -121.86(4) 1_565 . . 10_455 ?
Li1 Sr1 Li1 S1 121.14(4) 9_454 . . 10_455 ?
S1 Sr1 Li1 Sr1 -19.479(18) 10_465 . . 9_545 ?
S1 Sr1 Li1 Sr1 -151.05(4) 12 . . 9_545 ?
S1 Sr1 Li1 Sr1 73.49(3) 11_564 . . 9_545 ?
S1 Sr1 Li1 Sr1 -154.93(4) 9_454 . . 9_545 ?
S1 Sr1 Li1 Sr1 140.790(17) 2_465 . . 9_545 ?
S1 Sr1 Li1 Sr1 -86.78(2) 3_575 . . 9_545 ?
S1 Sr1 Li1 Sr1 -24.33(4) . . . 9_545 ?
S1 Sr1 Li1 Sr1 78.34(4) 4_665 . . 9_545 ?
Li1 Sr1 Li1 Sr1 0.0 13_565 . . 9_545 ?
Li1 Sr1 Li1 Sr1 117.007(8) 5_565 . . 9_545 ?
Li1 Sr1 Li1 Sr1 -62.993(8) 1_565 . . 9_545 ?
Li1 Sr1 Li1 Sr1 180.0 9_454 . . 9_545 ?
S1 Sr1 Li1 Sr1 -136.49(2) 10_465 . . 1_545 ?
S1 Sr1 Li1 Sr1 91.94(4) 12 . . 1_545 ?
S1 Sr1 Li1 Sr1 -43.51(2) 11_564 . . 1_545 ?
S1 Sr1 Li1 Sr1 88.06(4) 9_454 . . 1_545 ?
S1 Sr1 Li1 Sr1 23.783(18) 2_465 . . 1_545 ?
S1 Sr1 Li1 Sr1 156.217(18) 3_575 . . 1_545 ?
S1 Sr1 Li1 Sr1 -141.34(4) . . . 1_545 ?
S1 Sr1 Li1 Sr1 -38.66(4) 4_665 . . 1_545 ?
Li1 Sr1 Li1 Sr1 -117.007(8) 13_565 . . 1_545 ?
Li1 Sr1 Li1 Sr1 0.0 5_565 . . 1_545 ?
Li1 Sr1 Li1 Sr1 180.0 1_565 . . 1_545 ?
Li1 Sr1 Li1 Sr1 62.993(8) 9_454 . . 1_545 ?
S1 Sr1 Li1 Sr1 106.51(3) 10_465 . . 9_445 ?
S1 Sr1 Li1 Sr1 -25.07(4) 12 . . 9_445 ?
S1 Sr1 Li1 Sr1 -160.521(18) 11_564 . . 9_445 ?
S1 Sr1 Li1 Sr1 -28.95(4) 9_454 . . 9_445 ?
S1 Sr1 Li1 Sr1 -93.22(2) 2_465 . . 9_445 ?
S1 Sr1 Li1 Sr1 39.210(17) 3_575 . . 9_445 ?
S1 Sr1 Li1 Sr1 101.66(4) . . . 9_445 ?
S1 Sr1 Li1 Sr1 -155.67(4) 4_665 . . 9_445 ?
Li1 Sr1 Li1 Sr1 125.986(16) 13_565 . . 9_445 ?
Li1 Sr1 Li1 Sr1 -117.007(8) 5_565 . . 9_445 ?
Li1 Sr1 Li1 Sr1 62.993(8) 1_565 . . 9_445 ?
Li1 Sr1 Li1 Sr1 -54.014(15) 9_454 . . 9_445 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.86
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.198
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1888060'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na2 S4 Sn Sr'
_chemical_formula_weight         380.53

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   23.838(4)
_cell_length_b                   23.838(4)
_cell_length_c                   7.115(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3501.7(13)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3222
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3132
_exptl_absorpt_coefficient_mu    11.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5204
_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            5690
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1164
_reflns_number_gt                1135
_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)+(0.0467P)²+142.0973P] 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       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(19)
_refine_ls_number_reflns         1164
_refine_ls_number_parameters     74
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_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
Sn1 Sn 0.00380(4) 0.19000(4) 0.11747(12) 0.0136(3) Uani 1 1 d . . .
Sr1 Sr -0.13978(6) 0.00948(6) 0.1190(2) 0.0200(3) Uani 1 1 d . . .
S1 S 0.00759(15) 0.09700(14) 0.0091(5) 0.0169(7) Uani 1 1 d . . .
S2 S 0.00307(15) 0.25484(15) -0.1346(4) 0.0177(6) Uani 1 1 d . . .
S3 S -0.09308(15) 0.14562(16) 0.2988(5) 0.0188(7) Uani 1 1 d . . .
S4 S 0.08284(17) 0.25011(18) 0.3456(5) 0.0299(8) Uani 1 1 d . . .
Na1 Na 0.1271(3) 0.3307(3) -0.3258(8) 0.0249(11) Uani 1 1 d . . .
Na2 Na -0.0414(6) 0.2695(5) 0.4944(16) 0.085(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
Sn1 S4 2.353(4) . ?
Sn1 S2 2.374(3) . ?
Sn1 S3 2.382(3) . ?
Sn1 S1 2.391(3) . ?
Sn1 Na2 3.479(9) 14_554 ?
Sn1 Na1 3.482(5) 9_455 ?
Sn1 Sr1 3.706(2) 4_554 ?
Sn1 Sr1 3.727(2) 4 ?
Sn1 Na2 3.740(11) . ?
Sn1 Sr1 3.9376(16) . ?
Sr1 S1 3.054(4) 4 ?
Sr1 S3 3.075(3) 4_554 ?
Sr1 S1 3.100(3) 2 ?
Sr1 S4 3.124(4) 4_554 ?
Sr1 S3 3.130(3) . ?
Sr1 S2 3.141(3) 4 ?
Sr1 S1 3.158(3) . ?
Sr1 Na2 3.644(9) 4_554 ?
Sr1 Sn1 3.706(2) 4 ?
Sr1 Sn1 3.727(2) 4_554 ?
Sr1 Na1 4.080(5) 4 ?
S1 Sr1 3.054(4) 4_554 ?
S1 Sr1 3.100(3) 3 ?
S2 Na1 2.917(6) . ?
S2 Na2 2.930(11) 1_554 ?
S2 Na1 2.952(6) 9_455 ?
S2 Na2 2.971(10) 14_554 ?
S2 Sr1 3.141(3) 4_554 ?
S2 Na2 3.217(12) 9_454 ?
S3 Na1 2.900(6) 9_455 ?
S3 Na2 2.922(11) . ?
S3 Na1 2.934(6) 12_455 ?
S3 Sr1 3.075(3) 4 ?
S4 Na1 2.817(7) 5 ?
S4 Na1 2.872(7) 1_556 ?
S4 Na2 3.068(13) 14_554 ?
S4 Sr1 3.124(4) 4 ?
S4 Na2 3.388(12) . ?
Na1 S4 2.817(7) 5_554 ?
Na1 S4 2.872(7) 1_554 ?
Na1 S3 2.899(6) 14_554 ?
Na1 S3 2.934(6) 18_553 ?
Na1 S2 2.952(6) 14_554 ?
Na1 Sn1 3.482(5) 14_554 ?
Na1 Na2 3.669(13) 18_553 ?
Na1 Na2 3.747(12) 1_554 ?
Na1 Na2 3.940(12) 14_554 ?
Na1 Na1 3.999(5) 5 ?
Na1 Na1 3.999(5) 5_554 ?
Na2 S2 2.930(11) 1_556 ?
Na2 S2 2.971(10) 9_455 ?
Na2 S4 3.068(13) 9_455 ?
Na2 S2 3.217(12) 14 ?
Na2 Na2 3.316(14) 14_554 ?
Na2 Na2 3.316(13) 9_455 ?
Na2 Sn1 3.479(9) 9_455 ?
Na2 Sr1 3.644(9) 4 ?
Na2 Na1 3.669(13) 12_455 ?

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
S4 Sn1 S2 112.89(13) . . ?
S4 Sn1 S3 101.55(13) . . ?
S2 Sn1 S3 112.17(11) . . ?
S4 Sn1 S1 113.39(14) . . ?
S2 Sn1 S1 112.09(12) . . ?
S3 Sn1 S1 103.92(12) . . ?
S4 Sn1 Na2 59.8(2) . 14_554 ?
S2 Sn1 Na2 57.4(2) . 14_554 ?
S3 Sn1 Na2 102.31(19) . 14_554 ?
S1 Sn1 Na2 153.76(19) . 14_554 ?
S4 Sn1 Na1 125.81(14) . 9_455 ?
S2 Sn1 Na1 56.84(12) . 9_455 ?
S3 Sn1 Na1 55.52(12) . 9_455 ?
S1 Sn1 Na1 119.42(12) . 9_455 ?
Na2 Sn1 Na1 76.9(2) 14_554 9_455 ?
S4 Sn1 Sr1 140.34(10) . 4_554 ?
S2 Sn1 Sr1 57.30(8) . 4_554 ?
S3 Sn1 Sr1 117.88(9) . 4_554 ?
S1 Sn1 Sr1 55.16(8) . 4_554 ?
Na2 Sn1 Sr1 111.9(2) 14_554 4_554 ?
Na1 Sn1 Sr1 83.44(10) 9_455 4_554 ?
S4 Sn1 Sr1 56.55(9) . 4 ?
S2 Sn1 Sr1 154.92(8) . 4 ?
S3 Sn1 Sr1 55.32(8) . 4 ?
S1 Sn1 Sr1 92.72(8) . 4 ?
Na2 Sn1 Sr1 101.5(2) 14_554 4 ?
Na1 Sn1 Sr1 108.38(10) 9_455 4 ?
Sr1 Sn1 Sr1 146.39(4) 4_554 4 ?
S4 Sn1 Na2 62.79(19) . . ?
S2 Sn1 Na2 96.56(17) . . ?
S3 Sn1 Na2 51.4(2) . . ?
S1 Sn1 Na2 148.75(19) . . ?
Na2 Sn1 Na2 54.5(3) 14_554 . ?
Na1 Sn1 Na2 66.02(17) 9_455 . ?
Sr1 Sn1 Na2 148.24(14) 4_554 . ?
Sr1 Sn1 Na2 58.42(15) 4 . ?
S4 Sn1 Sr1 131.11(10) . . ?
S2 Sn1 Sr1 115.36(9) . . ?
S3 Sn1 Sr1 52.64(8) . . ?
S1 Sn1 Sr1 53.33(8) . . ?
Na2 Sn1 Sr1 151.67(19) 14_554 . ?
Na1 Sn1 Sr1 77.23(9) 9_455 . ?
Sr1 Sn1 Sr1 76.25(3) 4_554 . ?
Sr1 Sn1 Sr1 76.03(3) 4 . ?
Na2 Sn1 Sr1 103.80(19) . . ?
S1 Sr1 S3 152.38(10) 4 4_554 ?
S1 Sr1 S1 82.48(7) 4 2 ?
S3 Sr1 S1 116.40(10) 4_554 2 ?
S1 Sr1 S4 133.78(10) 4 4_554 ?
S3 Sr1 S4 72.55(9) 4_554 4_554 ?
S1 Sr1 S4 77.79(10) 2 4_554 ?
S1 Sr1 S3 78.30(9) 4 . ?
S3 Sr1 S3 74.86(7) 4_554 . ?
S1 Sr1 S3 144.07(9) 2 . ?
S4 Sr1 S3 136.29(10) 4_554 . ?
S1 Sr1 S2 79.27(9) 4 4 ?
S3 Sr1 S2 98.91(9) 4_554 4 ?
S1 Sr1 S2 132.21(9) 2 4 ?
S4 Sr1 S2 83.86(10) 4_554 4 ?
S3 Sr1 S2 73.23(8) . 4 ?
S1 Sr1 S1 88.72(8) 4 . ?
S3 Sr1 S1 77.55(9) 4_554 . ?
S1 Sr1 S1 76.10(11) 2 . ?
S4 Sr1 S1 125.30(10) 4_554 . ?
S3 Sr1 S1 73.42(8) . . ?
S2 Sr1 S1 146.20(9) 4 . ?
S1 Sr1 Na2 128.6(2) 4 4_554 ?
S3 Sr1 Na2 50.68(18) 4_554 4_554 ?
S1 Sr1 Na2 137.2(2) 2 4_554 ?
S4 Sr1 Na2 59.5(2) 4_554 4_554 ?
S3 Sr1 Na2 77.4(2) . 4_554 ?
S2 Sr1 Na2 50.50(18) 4 4_554 ?
S1 Sr1 Na2 125.56(18) . 4_554 ?
S1 Sr1 Sn1 39.98(6) 4 4 ?
S3 Sr1 Sn1 130.32(7) 4_554 4 ?
S1 Sr1 Sn1 113.04(7) 2 4 ?
S4 Sr1 Sn1 114.43(8) 4_554 4 ?
S3 Sr1 Sn1 68.26(7) . 4 ?
S2 Sr1 Sn1 39.49(6) 4 4 ?
S1 Sr1 Sn1 119.89(7) . 4 ?
Na2 Sr1 Sn1 88.80(18) 4_554 4 ?
S1 Sr1 Sn1 166.79(7) 4 4_554 ?
S3 Sr1 Sn1 39.56(6) 4_554 4_554 ?
S1 Sr1 Sn1 84.71(7) 2 4_554 ?
S4 Sr1 Sn1 38.94(7) 4_554 4_554 ?
S3 Sr1 Sn1 114.34(7) . 4_554 ?
S2 Sr1 Sn1 107.35(7) 4 4_554 ?
S1 Sr1 Sn1 91.33(7) . 4_554 ?
Na2 Sr1 Sn1 60.97(19) 4_554 4_554 ?
Sn1 Sr1 Sn1 146.39(4) 4 4_554 ?
S1 Sr1 Sn1 88.99(7) 4 . ?
S3 Sr1 Sn1 65.55(6) 4_554 . ?
S1 Sr1 Sn1 113.18(6) 2 . ?
S4 Sr1 Sn1 137.21(8) 4_554 . ?
S3 Sr1 Sn1 37.22(6) . . ?
S2 Sr1 Sn1 110.25(7) 4 . ?
S1 Sr1 Sn1 37.39(6) . . ?
Na2 Sr1 Sn1 97.80(19) 4_554 . ?
Sn1 Sr1 Sn1 99.39(4) 4 . ?
Sn1 Sr1 Sn1 99.04(4) 4_554 . ?
S1 Sr1 Na1 96.87(11) 4 4 ?
S3 Sr1 Na1 101.21(10) 4_554 4 ?
S1 Sr1 Na1 94.45(10) 2 4 ?
S4 Sr1 Na1 44.57(11) 4_554 4 ?
S3 Sr1 Na1 117.67(10) . 4 ?
S2 Sr1 Na1 45.38(10) 4 4 ?
S1 Sr1 Na1 168.35(11) . 4 ?
Na2 Sr1 Na1 57.70(19) 4_554 4 ?
Sn1 Sr1 Na1 69.87(8) 4 4 ?
Sn1 Sr1 Na1 80.89(8) 4_554 4 ?
Sn1 Sr1 Na1 152.30(8) . 4 ?
Sn1 S1 Sr1 84.86(10) . 4_554 ?
Sn1 S1 Sr1 98.84(10) . 3 ?
Sr1 S1 Sr1 115.11(11) 4_554 3 ?
Sn1 S1 Sr1 89.28(10) . . ?
Sr1 S1 Sr1 98.95(9) 4_554 . ?
Sr1 S1 Sr1 145.47(12) 3 . ?
Sn1 S2 Na1 114.89(16) . . ?
Sn1 S2 Na2 151.6(3) . 1_554 ?
Na1 S2 Na2 79.7(3) . 1_554 ?
Sn1 S2 Na1 80.85(14) . 9_455 ?
Na1 S2 Na1 163.34(19) . 9_455 ?
Na2 S2 Na1 88.5(3) 1_554 9_455 ?
Sn1 S2 Na2 80.4(3) . 14_554 ?
Na1 S2 Na2 84.0(2) . 14_554 ?
Na2 S2 Na2 126.9(3) 1_554 14_554 ?
Na1 S2 Na2 93.9(3) 9_455 14_554 ?
Sn1 S2 Sr1 83.21(9) . 4_554 ?
Na1 S2 Sr1 84.59(13) . 4_554 ?
Na2 S2 Sr1 73.7(2) 1_554 4_554 ?
Na1 S2 Sr1 103.50(14) 9_455 4_554 ?
Na2 S2 Sr1 153.8(3) 14_554 4_554 ?
Sn1 S2 Na2 135.0(2) . 9_454 ?
Na1 S2 Na2 89.62(19) . 9_454 ?
Na2 S2 Na2 65.1(2) 1_554 9_454 ?
Na1 S2 Na2 74.6(2) 9_455 9_454 ?
Na2 S2 Na2 64.65(16) 14_554 9_454 ?
Sr1 S2 Na2 138.7(2) 4_554 9_454 ?
Sn1 S3 Na1 81.85(15) . 9_455 ?
Sn1 S3 Na2 89.1(3) . . ?
Na1 S3 Na2 85.2(2) 9_455 . ?
Sn1 S3 Na1 163.03(17) . 12_455 ?
Na1 S3 Na1 86.55(17) 9_455 12_455 ?
Na2 S3 Na1 77.6(3) . 12_455 ?
Sn1 S3 Sr1 85.13(10) . 4 ?
Na1 S3 Sr1 156.26(16) 9_455 4 ?
Na2 S3 Sr1 74.8(2) . 4 ?
Na1 S3 Sr1 101.18(15) 12_455 4 ?
Sn1 S3 Sr1 90.14(10) . . ?
Na1 S3 Sr1 100.67(15) 9_455 . ?
Na2 S3 Sr1 173.9(2) . . ?
Na1 S3 Sr1 104.21(14) 12_455 . ?
Sr1 S3 Sr1 99.12(9) 4 . ?
Sn1 S4 Na1 110.55(18) . 5 ?
Sn1 S4 Na1 152.1(2) . 1_556 ?
Na1 S4 Na1 89.31(18) 5 1_556 ?
Sn1 S4 Na2 78.6(2) . 14_554 ?
Na1 S4 Na2 77.0(2) 5 14_554 ?
Na1 S4 Na2 87.4(2) 1_556 14_554 ?
Sn1 S4 Sr1 84.51(10) . 4 ?
Na1 S4 Sr1 153.28(19) 5 4 ?
Na1 S4 Sr1 85.67(15) 1_556 4 ?
Na2 S4 Sr1 128.8(2) 14_554 4 ?
Sn1 S4 Na2 79.1(2) . . ?
Na1 S4 Na2 135.0(3) 5 . ?
Na1 S4 Na2 73.0(2) 1_556 . ?
Na2 S4 Na2 61.6(3) 14_554 . ?
Sr1 S4 Na2 67.9(2) 4 . ?
S4 Na1 S4 91.9(2) 5_554 1_554 ?
S4 Na1 S3 91.86(19) 5_554 14_554 ?
S4 Na1 S3 170.6(2) 1_554 14_554 ?
S4 Na1 S2 87.73(19) 5_554 . ?
S4 Na1 S2 92.62(18) 1_554 . ?
S3 Na1 S2 96.21(19) 14_554 . ?
S4 Na1 S3 105.4(2) 5_554 18_553 ?
S4 Na1 S3 90.07(19) 1_554 18_553 ?
S3 Na1 S3 80.57(16) 14_554 18_553 ?
S2 Na1 S3 166.5(2) . 18_553 ?
S4 Na1 S2 174.1(2) 5_554 14_554 ?
S4 Na1 S2 92.18(19) 1_554 14_554 ?
S3 Na1 S2 84.82(16) 14_554 14_554 ?
S2 Na1 S2 87.77(18) . 14_554 ?
S3 Na1 S2 78.91(16) 18_553 14_554 ?
S4 Na1 Sn1 134.5(2) 5_554 14_554 ?
S4 Na1 Sn1 133.2(2) 1_554 14_554 ?
S3 Na1 Sn1 42.63(10) 14_554 14_554 ?
S2 Na1 Sn1 95.15(16) . 14_554 ?
S3 Na1 Sn1 73.54(13) 18_553 14_554 ?
S2 Na1 Sn1 42.31(9) 14_554 14_554 ?
S4 Na1 Na2 54.6(2) 5_554 18_553 ?
S4 Na1 Na2 95.3(2) 1_554 18_553 ?
S3 Na1 Na2 79.8(2) 14_554 18_553 ?
S2 Na1 Na2 141.6(3) . 18_553 ?
S3 Na1 Na2 51.1(2) 18_553 18_553 ?
S2 Na1 Na2 129.3(2) 14_554 18_553 ?
Sn1 Na1 Na2 106.12(19) 14_554 18_553 ?
S4 Na1 Na2 123.1(2) 5_554 1_554 ?
S4 Na1 Na2 59.9(2) 1_554 1_554 ?
S3 Na1 Na2 124.4(2) 14_554 1_554 ?
S2 Na1 Na2 50.3(2) . 1_554 ?
S3 Na1 Na2 121.2(3) 18_553 1_554 ?
S2 Na1 Na2 55.90(19) 14_554 1_554 ?
Sn1 Na1 Na2 91.39(19) 14_554 1_554 ?
Na2 Na1 Na2 155.1(4) 18_553 1_554 ?
S4 Na1 Na2 90.5(2) 5_554 14_554 ?
S4 Na1 Na2 141.0(2) 1_554 14_554 ?
S3 Na1 Na2 47.63(17) 14_554 14_554 ?
S2 Na1 Na2 48.58(17) . 14_554 ?
S3 Na1 Na2 126.6(2) 18_553 14_554 ?
S2 Na1 Na2 83.6(2) 14_554 14_554 ?
Sn1 Na1 Na2 60.14(16) 14_554 14_554 ?
Na2 Na1 Na2 117.2(3) 18_553 14_554 ?
Na2 Na1 Na2 86.7(2) 1_554 14_554 ?
S4 Na1 Na1 45.90(16) 5_554 5 ?
S4 Na1 Na1 137.69(19) 1_554 5 ?
S3 Na1 Na1 47.08(11) 14_554 5 ?
S2 Na1 Na1 84.62(13) . 5 ?
S3 Na1 Na1 102.2(2) 18_553 5 ?
S2 Na1 Na1 129.73(15) 14_554 5 ?
Sn1 Na1 Na1 89.05(9) 14_554 5 ?
Na2 Na1 Na1 64.6(3) 18_553 5 ?
Na2 Na1 Na1 134.8(3) 1_554 5 ?
Na2 Na1 Na1 55.0(2) 14_554 5 ?
S4 Na1 Na1 94.2(2) 5_554 5_554 ?
S4 Na1 Na1 44.79(11) 1_554 5_554 ?
S3 Na1 Na1 126.20(18) 14_554 5_554 ?
S2 Na1 Na1 137.37(16) . 5_554 ?
S3 Na1 Na1 46.37(13) 18_553 5_554 ?
S2 Na1 Na1 91.68(14) 14_554 5_554 ?
Sn1 Na1 Na1 112.52(9) 14_554 5_554 ?
Na2 Na1 Na1 61.7(2) 18_553 5_554 ?
Na2 Na1 Na1 95.5(2) 1_554 5_554 ?
Na2 Na1 Na1 172.45(15) 14_554 5_554 ?
Na1 Na1 Na1 125.7(3) 5 5_554 ?
S3 Na2 S2 107.7(3) . 1_556 ?
S3 Na2 S2 94.6(3) . 9_455 ?
S2 Na2 S2 156.9(4) 1_556 9_455 ?
S3 Na2 S4 99.6(4) . 9_455 ?
S2 Na2 S4 88.8(4) 1_556 9_455 ?
S2 Na2 S4 81.4(2) 9_455 9_455 ?
S3 Na2 S2 145.8(5) . 14 ?
S2 Na2 S2 82.7(3) 1_556 14 ?
S2 Na2 S2 82.1(3) 9_455 14 ?
S4 Na2 S2 113.4(3) 9_455 14 ?
S3 Na2 Na2 95.3(3) . 14_554 ?
S2 Na2 Na2 120.8(5) 1_556 14_554 ?
S2 Na2 Na2 61.27(13) 9_455 14_554 ?
S4 Na2 Na2 140.8(3) 9_455 14_554 ?
S2 Na2 Na2 53.3(3) 14 14_554 ?
S3 Na2 Na2 159.2(5) . 9_455 ?
S2 Na2 Na2 61.65(12) 1_556 9_455 ?
S2 Na2 Na2 95.3(4) 9_455 9_455 ?
S4 Na2 Na2 64.0(3) 9_455 9_455 ?
S2 Na2 Na2 54.1(3) 14 9_455 ?
Na2 Na2 Na2 105.5(4) 14_554 9_455 ?
S3 Na2 S4 70.7(2) . . ?
S2 Na2 S4 82.7(2) 1_556 . ?
S2 Na2 S4 111.2(4) 9_455 . ?
S4 Na2 S4 164.2(4) 9_455 . ?
S2 Na2 S4 78.8(3) 14 . ?
Na2 Na2 S4 54.5(4) 14_554 . ?
Na2 Na2 S4 121.9(4) 9_455 . ?
S3 Na2 Sn1 110.3(3) . 9_455 ?
S2 Na2 Sn1 120.6(4) 1_556 9_455 ?
S2 Na2 Sn1 42.27(13) 9_455 9_455 ?
S4 Na2 Sn1 41.54(14) 9_455 9_455 ?
S2 Na2 Sn1 90.0(2) 14 9_455 ?
Na2 Na2 Sn1 99.2(2) 14_554 9_455 ?
Na2 Na2 Sn1 66.7(3) 9_455 9_455 ?
S4 Na2 Sn1 153.0(4) . 9_455 ?
S3 Na2 Sr1 54.53(16) . 4 ?
S2 Na2 Sr1 55.82(16) 1_556 4 ?
S2 Na2 Sr1 147.2(4) 9_455 4 ?
S4 Na2 Sr1 111.6(4) 9_455 4 ?
S2 Na2 Sr1 116.4(3) 14 4 ?
Na2 Na2 Sr1 106.6(5) 14_554 4 ?
Na2 Na2 Sr1 117.4(2) 9_455 4 ?
S4 Na2 Sr1 52.59(14) . 4 ?
Sn1 Na2 Sr1 150.7(4) 9_455 4 ?
S3 Na2 Na1 51.4(2) . 12_455 ?
S2 Na2 Na1 99.0(4) 1_556 12_455 ?
S2 Na2 Na1 90.1(3) 9_455 12_455 ?
S4 Na2 Na1 48.4(2) 9_455 12_455 ?
S2 Na2 Na1 161.4(3) 14 12_455 ?
Na2 Na2 Na1 135.8(3) 14_554 12_455 ?
Na2 Na2 Na1 110.4(4) 9_455 12_455 ?
S4 Na2 Na1 119.8(3) . 12_455 ?
Sn1 Na2 Na1 73.1(2) 9_455 12_455 ?
Sr1 Na2 Na1 78.8(2) 4 12_455 ?
S3 Na2 Sn1 39.55(15) . . ?
S2 Na2 Sn1 111.9(3) 1_556 . ?
S2 Na2 Sn1 89.1(3) 9_455 . ?
S4 Na2 Sn1 137.3(4) 9_455 . ?
S2 Na2 Sn1 106.2(3) 14 . ?
Na2 Na2 Sn1 58.7(3) 14_554 . ?
Na2 Na2 Sn1 158.7(5) 9_455 . ?
S4 Na2 Sn1 38.15(13) . . ?
Sn1 Na2 Sn1 126.6(3) 9_455 . ?
Sr1 Na2 Sn1 60.60(15) 4 . ?
Na1 Na2 Sn1 90.4(2) 12_455 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.229
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1888058'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;hebei university
China
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li2 S4 Sn Sr'
_chemical_formula_weight         348.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42m

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

_cell_length_a                   6.659(5)
_cell_length_b                   6.659(5)
_cell_length_c                   7.918(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     351.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    793
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    12.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5419
_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            754
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         24.99
_reflns_number_total             173
_reflns_number_gt                171
_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+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       0.0286(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(16)
_refine_ls_number_reflns         173
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0100
_refine_ls_R_factor_gt           0.0099
_refine_ls_wR_factor_ref         0.0224
_refine_ls_wR_factor_gt          0.0224
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.802
_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
Sn1 Sn 0.0000 0.0000 1.0000 0.00841(19) Uani 1 8 d S . .
Sr1 Sr 0.0000 0.0000 0.5000 0.01232(19) Uani 1 8 d S . .
Li1 Li 0.0000 0.5000 0.7500 0.0223(19) Uani 1 4 d S . .
S1 S 0.20660(12) 0.20660(12) 0.82866(12) 0.0116(2) 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
Sn1 S1 2.3718(19) 2 ?
Sn1 S1 2.3718(19) 3_557 ?
Sn1 S1 2.3718(19) . ?
Sn1 S1 2.3718(19) 4_557 ?
Sn1 Sr1 3.959(6) 1_556 ?
Sr1 S1 3.078(2) 9_444 ?
Sr1 S1 3.078(2) 11_456 ?
Sr1 S1 3.078(2) 10_554 ?
Sr1 S1 3.078(2) 12_546 ?
Sr1 S1 3.249(3) . ?
Sr1 S1 3.249(3) 3_556 ?
Sr1 S1 3.249(3) 4_556 ?
Sr1 S1 3.249(3) 2 ?
Sr1 Li1 3.873(3) 9_444 ?
Sr1 Li1 3.873(3) 5_546 ?
Sr1 Li1 3.873(3) 13_546 ?
Sr1 Li1 3.873(3) 5_556 ?
Li1 S1 2.4692(17) 11_456 ?
Li1 S1 2.4692(17) 12_556 ?
Li1 S1 2.4692(17) . ?
Li1 S1 2.4692(17) 2_565 ?
Li1 Sr1 3.873(3) 9 ?
Li1 Sr1 3.873(3) 1_565 ?
Li1 Sr1 3.873(3) 9_455 ?
S1 Li1 2.4692(17) 13_546 ?
S1 Sr1 3.078(2) 9 ?

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 Sn1 S1 109.10(5) 2 3_557 ?
S1 Sn1 S1 110.22(10) 2 . ?
S1 Sn1 S1 109.10(5) 3_557 . ?
S1 Sn1 S1 109.10(5) 2 4_557 ?
S1 Sn1 S1 110.22(10) 3_557 4_557 ?
S1 Sn1 S1 109.10(5) . 4_557 ?
S1 Sn1 Sr1 124.89(5) 2 1_556 ?
S1 Sn1 Sr1 55.11(5) 3_557 1_556 ?
S1 Sn1 Sr1 124.89(5) . 1_556 ?
S1 Sn1 Sr1 55.11(5) 4_557 1_556 ?
S1 Sr1 S1 101.20(3) 9_444 11_456 ?
S1 Sr1 S1 127.69(8) 9_444 10_554 ?
S1 Sr1 S1 101.20(3) 11_456 10_554 ?
S1 Sr1 S1 101.20(3) 9_444 12_546 ?
S1 Sr1 S1 127.69(8) 11_456 12_546 ?
S1 Sr1 S1 101.20(3) 10_554 12_546 ?
S1 Sr1 S1 152.93(4) 9_444 . ?
S1 Sr1 S1 69.33(4) 11_456 . ?
S1 Sr1 S1 79.37(8) 10_554 . ?
S1 Sr1 S1 69.33(4) 12_546 . ?
S1 Sr1 S1 69.33(4) 9_444 3_556 ?
S1 Sr1 S1 152.93(4) 11_456 3_556 ?
S1 Sr1 S1 69.33(4) 10_554 3_556 ?
S1 Sr1 S1 79.37(8) 12_546 3_556 ?
S1 Sr1 S1 129.91(6) . 3_556 ?
S1 Sr1 S1 69.33(4) 9_444 4_556 ?
S1 Sr1 S1 79.37(8) 11_456 4_556 ?
S1 Sr1 S1 69.33(4) 10_554 4_556 ?
S1 Sr1 S1 152.93(4) 12_546 4_556 ?
S1 Sr1 S1 129.91(6) . 4_556 ?
S1 Sr1 S1 73.56(10) 3_556 4_556 ?
S1 Sr1 S1 79.37(8) 9_444 2 ?
S1 Sr1 S1 69.33(4) 11_456 2 ?
S1 Sr1 S1 152.93(4) 10_554 2 ?
S1 Sr1 S1 69.33(4) 12_546 2 ?
S1 Sr1 S1 73.56(10) . 2 ?
S1 Sr1 S1 129.91(6) 3_556 2 ?
S1 Sr1 S1 129.91(6) 4_556 2 ?
S1 Sr1 Li1 39.572(16) 9_444 9_444 ?
S1 Sr1 Li1 71.32(6) 11_456 9_444 ?
S1 Sr1 Li1 108.68(6) 10_554 9_444 ?
S1 Sr1 Li1 140.428(16) 12_546 9_444 ?
S1 Sr1 Li1 140.647(19) . 9_444 ?
S1 Sr1 Li1 87.39(8) 3_556 9_444 ?
S1 Sr1 Li1 39.353(19) 4_556 9_444 ?
S1 Sr1 Li1 92.61(8) 2 9_444 ?
S1 Sr1 Li1 39.572(16) 9_444 5_546 ?
S1 Sr1 Li1 140.428(16) 11_456 5_546 ?
S1 Sr1 Li1 108.68(6) 10_554 5_546 ?
S1 Sr1 Li1 71.32(6) 12_546 5_546 ?
S1 Sr1 Li1 140.647(19) . 5_546 ?
S1 Sr1 Li1 39.353(19) 3_556 5_546 ?
S1 Sr1 Li1 87.39(7) 4_556 5_546 ?
S1 Sr1 Li1 92.61(7) 2 5_546 ?
Li1 Sr1 Li1 74.86(4) 9_444 5_546 ?
S1 Sr1 Li1 140.428(16) 9_444 13_546 ?
S1 Sr1 Li1 108.68(6) 11_456 13_546 ?
S1 Sr1 Li1 71.32(6) 10_554 13_546 ?
S1 Sr1 Li1 39.572(16) 12_546 13_546 ?
S1 Sr1 Li1 39.353(19) . 13_546 ?
S1 Sr1 Li1 92.61(8) 3_556 13_546 ?
S1 Sr1 Li1 140.647(19) 4_556 13_546 ?
S1 Sr1 Li1 87.39(7) 2 13_546 ?
Li1 Sr1 Li1 180.0 9_444 13_546 ?
Li1 Sr1 Li1 105.14(4) 5_546 13_546 ?
S1 Sr1 Li1 108.68(6) 9_444 5_556 ?
S1 Sr1 Li1 71.32(6) 11_456 5_556 ?
S1 Sr1 Li1 39.572(16) 10_554 5_556 ?
S1 Sr1 Li1 140.428(16) 12_546 5_556 ?
S1 Sr1 Li1 92.61(8) . 5_556 ?
S1 Sr1 Li1 87.39(8) 3_556 5_556 ?
S1 Sr1 Li1 39.353(19) 4_556 5_556 ?
S1 Sr1 Li1 140.647(19) 2 5_556 ?
Li1 Sr1 Li1 74.86(4) 9_444 5_556 ?
Li1 Sr1 Li1 118.53(8) 5_546 5_556 ?
Li1 Sr1 Li1 105.14(4) 13_546 5_556 ?
S1 Li1 S1 150.78(6) 11_456 12_556 ?
S1 Li1 S1 93.648(16) 11_456 . ?
S1 Li1 S1 93.648(16) 12_556 . ?
S1 Li1 S1 93.648(16) 11_456 2_565 ?
S1 Li1 S1 93.648(16) 12_556 2_565 ?
S1 Li1 S1 150.78(6) . 2_565 ?
S1 Li1 Sr1 144.00(2) 11_456 9 ?
S1 Li1 Sr1 56.56(6) 12_556 9 ?
S1 Li1 Sr1 52.57(3) . 9 ?
S1 Li1 Sr1 110.48(4) 2_565 9 ?
S1 Li1 Sr1 110.48(4) 11_456 1_565 ?
S1 Li1 Sr1 52.57(3) 12_556 1_565 ?
S1 Li1 Sr1 144.00(2) . 1_565 ?
S1 Li1 Sr1 56.56(6) 2_565 1_565 ?
Sr1 Li1 Sr1 105.14(4) 9 1_565 ?
S1 Li1 Sr1 56.56(6) 11_456 9_455 ?
S1 Li1 Sr1 144.00(2) 12_556 9_455 ?
S1 Li1 Sr1 110.48(4) . 9_455 ?
S1 Li1 Sr1 52.57(3) 2_565 9_455 ?
Sr1 Li1 Sr1 118.53(8) 9 9_455 ?
Sr1 Li1 Sr1 105.14(4) 1_565 9_455 ?
Sn1 S1 Li1 106.26(3) . 13_546 ?
Sn1 S1 Li1 106.26(3) . . ?
Li1 S1 Li1 144.88(6) 13_546 . ?
Sn1 S1 Sr1 118.95(9) . 9 ?
Li1 S1 Sr1 87.86(3) 13_546 9 ?
Li1 S1 Sr1 87.86(3) . 9 ?
Sn1 S1 Sr1 88.11(2) . . ?
Li1 S1 Sr1 84.09(4) 13_546 . ?
Li1 S1 Sr1 84.09(4) . . ?
Sr1 S1 Sr1 152.93(4) 9 . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.064
