# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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 1961715'
loop_
_audit_author_name
_audit_author_address
Wu
;hebei university
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_audit_creation_date             2019-10-06
_chemical_formula_sum            'Li2 S4 Si Sr'
_chemical_formula_weight         257.830
_refine_ls_R_factor_all          0.014
_cell_length_a                   6.469(3)
_cell_length_b                   6.469(3)
_cell_length_c                   7.689(7)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     321.8(4)
_cell_formula_units_Z            2
_symmetry_int_tables_number      121
_symmetry_space_group_name_H-M   'I -4 2 m'
_symmetry_space_group_name_Hall  I_-4_2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 x,-y,-z
6 -x,y,-z
7 -y,-x,z
8 y,x,z
9 1/2+x,1/2+y,1/2+z
10 1/2+y,1/2-x,1/2-z
11 1/2-x,1/2-y,1/2+z
12 1/2-y,1/2+x,1/2-z
13 1/2+x,1/2-y,1/2-z
14 1/2-x,1/2+y,1/2-z
15 1/2-y,1/2-x,1/2+z
16 1/2+y,1/2+x,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sr ? 1.200
S ? 1.200
Si ? 1.200
Li ? 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
Sr1 Sr 1.0000 1.0000 1.0000 1.000 2 a ? d Uani 0.0108(3)
S1 S 0.8094(1) 0.8094(1) 0.6567(1) 1.000 8 i ? d Uani 0.0108(3)
Si1 Si 1.0000 1.0000 0.5000 1.000 2 b ? d Uani 0.0080(4)
Li1 Li 1.0000 0.5000 0.7500 1.000 4 d ? d Uani 0.023(2)



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
Sr1 S1 . 9 3.0767(17) no
Sr1 S1 . 11_665 3.0767(16) no
Sr1 S1 . 10_566 3.0767(16) no
Sr1 S1 . 12_656 3.0767(16) no
Sr1 S1 . 4_757 3.163(2) no
Sr1 S1 . 2_577 3.163(2) no
Sr1 S1 . 3_775 3.163(2) no
Sr1 S1 . . 3.163(2) no
Sr1 Li1 . 14_656 3.7625(16) no
Sr1 Li1 . 6_767 3.7625(16) no
Sr1 Li1 . 9 3.7625(16) no
Sr1 Li1 . 14_756 3.7625(16) no
S1 Si1 . . 2.1192(14) no
S1 Li1 . 14_656 2.4578(11) no
S1 Li1 . . 2.4578(11) 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
S1 Sr1 S1 9 . 11_665 133.88(6) no
S1 Sr1 S1 9 . 10_566 98.82(2) no
S1 Sr1 S1 11_665 . 10_566 98.82(2) no
S1 Sr1 S1 9 . 12_656 98.82(2) no
S1 Sr1 S1 11_665 . 12_656 98.82(2) no
S1 Sr1 S1 10_566 . 12_656 133.88(6) no
S1 Sr1 S1 9 . 4_757 70.92(3) no
S1 Sr1 S1 11_665 . 4_757 70.92(3) no
S1 Sr1 S1 10_566 . 4_757 79.62(5) no
S1 Sr1 S1 12_656 . 4_757 146.50(4) no
S1 Sr1 S1 9 . 2_577 70.92(3) no
S1 Sr1 S1 11_665 . 2_577 70.92(3) no
S1 Sr1 S1 10_566 . 2_577 146.50(4) no
S1 Sr1 S1 12_656 . 2_577 79.62(5) no
S1 Sr1 S1 4_757 . 2_577 66.89(7) no
S1 Sr1 S1 9 . 3_775 79.62(5) no
S1 Sr1 S1 11_665 . 3_775 146.50(4) no
S1 Sr1 S1 10_566 . 3_775 70.92(3) no
S1 Sr1 S1 12_656 . 3_775 70.92(3) no
S1 Sr1 S1 4_757 . 3_775 134.13(4) no
S1 Sr1 S1 2_577 . 3_775 134.13(4) no
S1 Sr1 S1 9 . . 146.50(4) no
S1 Sr1 S1 11_665 . . 79.62(5) no
S1 Sr1 S1 10_566 . . 70.92(3) no
S1 Sr1 S1 12_656 . . 70.92(3) no
S1 Sr1 S1 4_757 . . 134.13(4) no
S1 Sr1 S1 2_577 . . 134.13(4) no
S1 Sr1 S1 3_775 . . 66.89(7) no
S1 Sr1 Li1 9 . 14_656 139.41(1) no
S1 Sr1 Li1 11_665 . 14_656 68.95(4) no
S1 Sr1 Li1 10_566 . 14_656 111.05(4) no
S1 Sr1 Li1 12_656 . 14_656 40.59(1) no
S1 Sr1 Li1 4_757 . 14_656 139.58(1) no
S1 Sr1 Li1 2_577 . 14_656 95.24(5) no
S1 Sr1 Li1 3_775 . 14_656 84.76(5) no
S1 Sr1 Li1 . . 14_656 40.42(1) no
S1 Sr1 Li1 9 . 6_767 40.59(1) no
S1 Sr1 Li1 11_665 . 6_767 111.05(4) no
S1 Sr1 Li1 10_566 . 6_767 139.41(1) no
S1 Sr1 Li1 12_656 . 6_767 68.95(4) no
S1 Sr1 Li1 4_757 . 6_767 84.76(5) no
S1 Sr1 Li1 2_577 . 6_767 40.42(1) no
S1 Sr1 Li1 3_775 . 6_767 95.24(5) no
S1 Sr1 Li1 . . 6_767 139.58(1) no
Li1 Sr1 Li1 14_656 . 6_767 105.13(2) no
S1 Sr1 Li1 9 . 9 40.59(1) no
S1 Sr1 Li1 11_665 . 9 111.05(4) no
S1 Sr1 Li1 10_566 . 9 68.95(4) no
S1 Sr1 Li1 12_656 . 9 139.41(1) no
S1 Sr1 Li1 4_757 . 9 40.42(1) no
S1 Sr1 Li1 2_577 . 9 84.76(5) no
S1 Sr1 Li1 3_775 . 9 95.24(5) no
S1 Sr1 Li1 . . 9 139.58(1) no
Li1 Sr1 Li1 14_656 . 9 180.00 no
Li1 Sr1 Li1 6_767 . 9 74.87(2) no
S1 Sr1 Li1 9 . 14_756 68.95(4) no
S1 Sr1 Li1 11_665 . 14_756 139.41(1) no
S1 Sr1 Li1 10_566 . 14_756 40.59(1) no
S1 Sr1 Li1 12_656 . 14_756 111.05(4) no
S1 Sr1 Li1 4_757 . 14_756 95.24(5) no
S1 Sr1 Li1 2_577 . 14_756 139.58(1) no
S1 Sr1 Li1 3_775 . 14_756 40.42(1) no
S1 Sr1 Li1 . . 14_756 84.76(5) no
Li1 Sr1 Li1 14_656 . 14_756 118.55(5) no
Li1 Sr1 Li1 6_767 . 14_756 105.13(2) no
Li1 Sr1 Li1 9 . 14_756 61.45(5) no
Si1 S1 Li1 . . 14_656 110.36(3) no
Si1 S1 Li1 . . . 110.36(3) no
Li1 S1 Li1 14_656 . . 137.04(5) no
Si1 S1 Sr1 . . 9_444 122.29(6) no
Li1 S1 Sr1 14_656 . 9_444 84.88(3) no
Li1 S1 Sr1 . . 9_444 84.88(3) no
Si1 S1 Sr1 . . . 91.21(6) no
Li1 S1 Sr1 14_656 . . 83.02(3) no
Li1 S1 Sr1 . . . 83.02(3) no
Sr1 S1 Sr1 9_444 . . 146.50(4) no
S1 Si1 S1 . . 3_775 110.69(8) no
S1 Si1 S1 . . 4_756 108.86(4) no
S1 Si1 S1 3_775 . 4_756 108.87(4) no
S1 Si1 S1 . . 2_576 108.86(4) no
S1 Si1 S1 3_775 . 2_576 108.87(4) no
S1 Si1 S1 4_756 . 2_576 110.69(8) no
S1 Li1 S1 10_566 . 12_646 146.07(6) no
S1 Li1 S1 10_566 . 3_765 94.89(2) no
S1 Li1 S1 12_646 . 3_765 94.89(2) no
S1 Li1 S1 10_566 . . 94.89(2) no
S1 Li1 S1 12_646 . . 94.89(2) no
S1 Li1 S1 3_765 . . 146.07(6) no
S1 Li1 Sr1 10_566 . 9_444 148.13(2) no
S1 Li1 Sr1 12_646 . 9_444 56.56(4) no
S1 Li1 Sr1 3_765 . 9_444 106.38(3) no
S1 Li1 Sr1 . . 9_444 54.53(2) no
S1 Li1 Sr1 10_566 . 9_544 56.56(4) no
S1 Li1 Sr1 12_646 . 9_544 148.13(2) no
S1 Li1 Sr1 3_765 . 9_544 54.53(2) no
S1 Li1 Sr1 . . 9_544 106.38(3) no
Sr1 Li1 Sr1 9_444 . 9_544 118.55(5) no
S1 Li1 Sr1 10_566 . 1_545 106.38(3) no
S1 Li1 Sr1 12_646 . 1_545 54.53(2) no
S1 Li1 Sr1 3_765 . 1_545 56.56(4) no
S1 Li1 Sr1 . . 1_545 148.13(2) no
Sr1 Li1 Sr1 9_444 . 1_545 105.13(2) no
Sr1 Li1 Sr1 9_544 . 1_545 105.13(2) no
####################################################################### 
# 
# 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 1961717'
loop_
_audit_author_name
_audit_author_address
Wu
;hebei university
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cu2 S4 Si Sr'
_chemical_formula_weight         371.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   6.0710(3)
_cell_length_b                   6.0710(3)
_cell_length_c                   15.139(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     483.22(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1306
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.825
_exptl_crystal_F_000             522
_exptl_transmission_factor_min   0.5567
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    16.140
_shelx_estimated_absorpt_T_min   0.5567
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3367
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.876
_diffrn_reflns_theta_max         27.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             733
_reflns_number_gt                671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.582
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0069(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.010(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         733
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0372
_refine_ls_wR_factor_gt          0.0364
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_restrained_S_all      0.833
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40672(13) 0.07918(12) 0.07733(5) 0.0174(2) Uani 1 1 d . . . . .
S1 S 0.4796(2) -0.0271(2) 0.22230(8) 0.0085(3) Uani 1 1 d . . . . .
S2 S 0.2349(2) 0.3242(2) 0.32791(9) 0.0088(3) Uani 1 1 d . . . . .
Si1 Si 0.2819(3) 0.000000 0.333333 0.0058(4) Uani 1 2 d S T P . .
Sr1 Sr 0.000000 0.44775(10) 0.166667 0.01064(18) Uani 1 2 d S T P . .


_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
Cu1 S2 2.2898(14) 3_554 ?
Cu1 S1 2.3070(13) 5_665 ?
Cu1 S1 2.3905(14) . ?
Cu1 S2 2.4061(14) 5_655 ?
Cu1 Sr1 3.4278(7) 1_655 ?
Cu1 Sr1 3.6270(8) 1_545 ?
Cu1 Sr1 3.7493(9) 3_554 ?
S1 Si1 2.1192(17) . ?
S1 Sr1 3.1455(13) 1_655 ?
S1 Sr1 3.1730(13) 1_545 ?
S2 Si1 2.1270(16) . ?
S2 Sr1 3.1022(14) . ?
S2 Sr1 3.1224(14) 2_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
S2 Cu1 S1 134.19(5) 3_554 5_665 ?
S2 Cu1 S1 118.02(6) 3_554 . ?
S1 Cu1 S1 95.52(4) 5_665 . ?
S2 Cu1 S2 98.48(3) 3_554 5_655 ?
S1 Cu1 S2 107.34(5) 5_665 5_655 ?
S1 Cu1 S2 97.77(5) . 5_655 ?
S2 Cu1 Sr1 158.66(4) 3_554 1_655 ?
S1 Cu1 Sr1 63.71(3) 5_665 1_655 ?
S1 Cu1 Sr1 62.49(3) . 1_655 ?
S2 Cu1 Sr1 61.32(3) 5_655 1_655 ?
S2 Cu1 Sr1 58.62(4) 3_554 1_545 ?
S1 Cu1 Sr1 138.07(4) 5_665 1_545 ?
S1 Cu1 Sr1 59.50(3) . 1_545 ?
S2 Cu1 Sr1 108.96(3) 5_655 1_545 ?
Sr1 Cu1 Sr1 118.73(2) 1_655 1_545 ?
S2 Cu1 Sr1 55.70(4) 3_554 3_554 ?
S1 Cu1 Sr1 110.78(4) 5_665 3_554 ?
S1 Cu1 Sr1 146.80(4) . 3_554 ?
S2 Cu1 Sr1 55.97(4) 5_655 3_554 ?
Sr1 Cu1 Sr1 110.911(19) 1_655 3_554 ?
Sr1 Cu1 Sr1 106.596(17) 1_545 3_554 ?
Si1 S1 Cu1 106.92(6) . 5_655 ?
Si1 S1 Cu1 121.25(6) . . ?
Cu1 S1 Cu1 125.83(5) 5_655 . ?
Si1 S1 Sr1 119.31(5) . 1_655 ?
Cu1 S1 Sr1 102.91(4) 5_655 1_655 ?
Cu1 S1 Sr1 75.13(4) . 1_655 ?
Si1 S1 Sr1 91.02(5) . 1_545 ?
Cu1 S1 Sr1 75.60(4) 5_655 1_545 ?
Cu1 S1 Sr1 80.03(4) . 1_545 ?
Sr1 S1 Sr1 147.82(4) 1_655 1_545 ?
Si1 S2 Cu1 118.99(7) . 2 ?
Si1 S2 Cu1 110.47(6) . 5_665 ?
Cu1 S2 Cu1 129.12(5) 2 5_665 ?
Si1 S2 Sr1 123.00(6) . . ?
Cu1 S2 Sr1 86.73(4) 2 . ?
Cu1 S2 Sr1 75.80(4) 5_665 . ?
Si1 S2 Sr1 92.26(5) . 2_665 ?
Cu1 S2 Sr1 82.62(4) 2 2_665 ?
Cu1 S2 Sr1 84.34(4) 5_665 2_665 ?
Sr1 S2 Sr1 143.68(4) . 2_665 ?
S1 Si1 S1 105.50(10) . 6 ?
S1 Si1 S2 109.75(5) . 6 ?
S1 Si1 S2 112.62(5) 6 6 ?
S1 Si1 S2 112.62(5) . . ?
S1 Si1 S2 109.75(5) 6 . ?
S2 Si1 S2 106.71(11) 6 . ?
S2 Sr1 S2 123.73(5) 5 . ?
S2 Sr1 S2 147.86(3) 5 6_565 ?
S2 Sr1 S2 69.72(2) . 6_565 ?
S2 Sr1 S2 69.72(2) 5 3_564 ?
S2 Sr1 S2 147.86(3) . 3_564 ?
S2 Sr1 S2 115.96(5) 6_565 3_564 ?
S2 Sr1 S1 86.57(3) 5 5_665 ?
S2 Sr1 S1 70.68(3) . 5_665 ?
S2 Sr1 S1 125.03(3) 6_565 5_665 ?
S2 Sr1 S1 82.26(3) 3_564 5_665 ?
S2 Sr1 S1 70.68(3) 5 1_455 ?
S2 Sr1 S1 86.57(3) . 1_455 ?
S2 Sr1 S1 82.26(3) 6_565 1_455 ?
S2 Sr1 S1 125.03(3) 3_564 1_455 ?
S1 Sr1 S1 131.05(4) 5_665 1_455 ?
S2 Sr1 S1 74.47(3) 5 5_565 ?
S2 Sr1 S1 141.50(3) . 5_565 ?
S2 Sr1 S1 79.19(3) 6_565 5_565 ?
S2 Sr1 S1 66.96(3) 3_564 5_565 ?
S1 Sr1 S1 147.82(4) 5_665 5_565 ?
S1 Sr1 S1 66.798(19) 1_455 5_565 ?
S2 Sr1 S1 141.50(3) 5 1_565 ?
S2 Sr1 S1 74.47(3) . 1_565 ?
S2 Sr1 S1 66.96(3) 6_565 1_565 ?
S2 Sr1 S1 79.19(3) 3_564 1_565 ?
S1 Sr1 S1 66.798(19) 5_665 1_565 ?
S1 Sr1 S1 147.82(4) 1_455 1_565 ?
S1 Sr1 S1 113.82(4) 5_565 1_565 ?
S2 Sr1 Cu1 42.88(2) 5 1_455 ?
S2 Sr1 Cu1 127.78(3) . 1_455 ?
S2 Sr1 Cu1 105.06(2) 6_565 1_455 ?
S2 Sr1 Cu1 82.84(2) 3_564 1_455 ?
S1 Sr1 Cu1 129.28(3) 5_665 1_455 ?
S1 Sr1 Cu1 42.38(3) 1_455 1_455 ?
S1 Sr1 Cu1 40.68(2) 5_565 1_455 ?
S1 Sr1 Cu1 153.82(3) 1_565 1_455 ?
S2 Sr1 Cu1 127.78(3) 5 5_665 ?
S2 Sr1 Cu1 42.88(2) . 5_665 ?
S2 Sr1 Cu1 82.83(2) 6_565 5_665 ?
S2 Sr1 Cu1 105.06(2) 3_564 5_665 ?
S1 Sr1 Cu1 42.38(3) 5_665 5_665 ?
S1 Sr1 Cu1 129.28(3) 1_455 5_665 ?
S1 Sr1 Cu1 153.82(3) 5_565 5_665 ?
S1 Sr1 Cu1 40.68(2) 1_565 5_665 ?
Cu1 Sr1 Cu1 165.36(3) 1_455 5_665 ?
S2 Sr1 Cu1 106.21(3) 5 1_565 ?
S2 Sr1 Cu1 113.37(2) . 1_565 ?
S2 Sr1 Cu1 91.14(3) 6_565 1_565 ?
S2 Sr1 Cu1 38.76(2) 3_564 1_565 ?
S1 Sr1 Cu1 71.59(2) 5_665 1_565 ?
S1 Sr1 Cu1 155.44(3) 1_455 1_565 ?
S1 Sr1 Cu1 88.76(3) 5_565 1_565 ?
S1 Sr1 Cu1 40.48(3) 1_565 1_565 ?
Cu1 Sr1 Cu1 118.73(2) 1_455 1_565 ?
Cu1 Sr1 Cu1 72.657(14) 5_665 1_565 ?
S2 Sr1 Cu1 113.37(2) 5 5_565 ?
S2 Sr1 Cu1 106.21(3) . 5_565 ?
S2 Sr1 Cu1 38.76(2) 6_565 5_565 ?
S2 Sr1 Cu1 91.14(3) 3_564 5_565 ?
S1 Sr1 Cu1 155.44(3) 5_665 5_565 ?
S1 Sr1 Cu1 71.59(2) 1_455 5_565 ?
S1 Sr1 Cu1 40.48(3) 5_565 5_565 ?
S1 Sr1 Cu1 88.76(3) 1_565 5_565 ?
Cu1 Sr1 Cu1 72.657(14) 1_455 5_565 ?
Cu1 Sr1 Cu1 118.73(2) 5_665 5_565 ?
Cu1 Sr1 Cu1 88.47(2) 1_565 5_565 ?


_refine_diff_density_max         0.545
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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 1961716'
loop_
_audit_author_name
_audit_author_address
Wu
;hebei university
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na2 S4 Si Sr'
_chemical_formula_weight         289.93

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.486(3)
_cell_length_b                   23.486(3)
_cell_length_c                   6.8764(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3284.7(13)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1867
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_F_000             2484
_exptl_transmission_factor_min   0.5732
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    8.697
_shelx_estimated_absorpt_T_min   0.5732
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7153
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         27.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1650
_reflns_number_gt                1429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+9.4368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 601 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1650
_refine_ls_number_parameters     73
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.47108(5) 0.65755(5) -0.05790(19) 0.0197(3) Uani 1 1 d . . . . .
Si1 Si 0.52303(13) 0.66652(14) 0.4385(5) 0.0075(5) Uani 1 1 d . . . . .
S1 S 0.58174(15) 0.66872(16) -0.3204(4) 0.0185(6) Uani 1 1 d . . . . .
S2 S 0.43915(14) 0.67360(14) -0.4721(5) 0.0191(6) Uani 1 1 d . . . . .
S3 S 0.48354(14) 0.57728(14) 0.2785(4) 0.0185(7) Uani 1 1 d . . . . .
S4 S 0.58216(17) 0.74181(16) 0.2360(5) 0.0297(8) Uani 1 1 d . . . . .
Na1 Na 0.6615(2) 0.7945(2) -0.1038(7) 0.0213(11) Uani 1 1 d . . . . .
Na2 Na 0.6890(4) 0.7301(4) 0.4052(13) 0.068(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
Sr1 S2 3.017(4) . ?
Sr1 S2 3.041(3) 6_565 ?
Sr1 S2 3.055(3) 4_665 ?
Sr1 S1 3.066(3) . ?
Sr1 S3 3.089(3) . ?
Sr1 S4 3.105(4) . ?
Sr1 S3 3.126(3) 4_664 ?
Sr1 Si1 3.643(4) 1_554 ?
Sr1 Na2 3.651(8) 14_654 ?
Sr1 Sr1 4.5768(16) 4_665 ?
Sr1 Sr1 4.5768(16) 4_664 ?
Si1 S3 2.126(4) . ?
Si1 S4 2.130(4) . ?
Si1 S1 2.141(4) 1_556 ?
Si1 S2 2.148(4) 1_556 ?
Si1 Na1 3.430(6) 14_655 ?
S1 Na2 2.890(8) 1_554 ?
S1 Na1 2.920(6) 14_654 ?
S1 Na1 2.987(6) . ?
S1 Na2 3.011(9) 14_654 ?
S1 Na2 3.308(9) 9_564 ?
S3 Na1 2.809(5) 14_655 ?
S3 Na2 2.833(9) 14_654 ?
S3 Na1 2.949(6) 17_544 ?
S4 Na1 2.802(6) 6_565 ?
S4 Na1 2.856(6) . ?
S4 Na2 2.901(10) . ?
S4 Na2 3.213(9) 14_654 ?
Na1 Na2 3.582(10) 6_564 ?
Na1 Na2 3.694(9) 14_654 ?
Na1 Na1 3.836(4) 6_564 ?
Na1 Na1 3.836(4) 6_565 ?
Na1 Na2 3.884(9) 1_554 ?
Na2 Na2 3.223(11) 14_654 ?
Na2 Na2 3.223(10) 9_565 ?

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 Sr1 S2 84.17(7) . 6_565 ?
S2 Sr1 S2 91.24(8) . 4_665 ?
S2 Sr1 S2 86.33(11) 6_565 4_665 ?
S2 Sr1 S1 71.73(8) . . ?
S2 Sr1 S1 126.51(9) 6_565 . ?
S2 Sr1 S1 139.24(9) 4_665 . ?
S2 Sr1 S3 152.71(9) . . ?
S2 Sr1 S3 120.13(9) 6_565 . ?
S2 Sr1 S3 79.13(8) 4_665 . ?
S1 Sr1 S3 99.10(9) . . ?
S2 Sr1 S4 135.80(9) . . ?
S2 Sr1 S4 79.70(10) 6_565 . ?
S2 Sr1 S4 128.01(10) 4_665 . ?
S1 Sr1 S4 85.55(10) . . ?
S3 Sr1 S4 66.16(8) . . ?
S2 Sr1 S3 79.14(8) . 4_664 ?
S2 Sr1 S3 147.52(9) 6_565 4_664 ?
S2 Sr1 S3 66.54(8) 4_665 4_664 ?
S1 Sr1 S3 73.86(8) . 4_664 ?
S3 Sr1 S3 73.60(7) . 4_664 ?
S4 Sr1 S3 130.83(10) . 4_664 ?
S2 Sr1 Si1 36.11(7) . 1_554 ?
S2 Sr1 Si1 110.57(8) 6_565 1_554 ?
S2 Sr1 Si1 116.26(9) 4_665 1_554 ?
S1 Sr1 Si1 35.93(7) . 1_554 ?
S3 Sr1 Si1 128.03(8) . 1_554 ?
S4 Sr1 Si1 115.56(8) . 1_554 ?
S3 Sr1 Si1 69.69(7) 4_664 1_554 ?
S2 Sr1 Na2 123.13(15) . 14_654 ?
S2 Sr1 Na2 135.55(16) 6_565 14_654 ?
S2 Sr1 Na2 122.96(15) 4_665 14_654 ?
S1 Sr1 Na2 52.39(15) . 14_654 ?
S3 Sr1 Na2 48.83(14) . 14_654 ?
S4 Sr1 Na2 56.10(16) . 14_654 ?
S3 Sr1 Na2 76.44(16) 4_664 14_654 ?
Si1 Sr1 Na2 87.11(15) 1_554 14_654 ?
S2 Sr1 Sr1 131.95(7) . 4_665 ?
S2 Sr1 Sr1 92.76(6) 6_565 4_665 ?
S2 Sr1 Sr1 40.77(7) 4_665 4_665 ?
S1 Sr1 Sr1 138.61(6) . 4_665 ?
S3 Sr1 Sr1 42.89(6) . 4_665 ?
S4 Sr1 Sr1 89.92(6) . 4_665 ?
S3 Sr1 Sr1 78.49(6) 4_664 4_665 ?
Si1 Sr1 Sr1 147.55(6) 1_554 4_665 ?
Na2 Sr1 Sr1 91.67(13) 14_654 4_665 ?
S2 Sr1 Sr1 41.40(6) . 4_664 ?
S2 Sr1 Sr1 109.85(6) 6_565 4_664 ?
S2 Sr1 Sr1 62.14(7) 4_665 4_664 ?
S1 Sr1 Sr1 82.29(6) . 4_664 ?
S3 Sr1 Sr1 113.11(7) . 4_664 ?
S4 Sr1 Sr1 167.54(8) . 4_664 ?
S3 Sr1 Sr1 42.27(6) 4_664 4_664 ?
Si1 Sr1 Sr1 54.23(5) 1_554 4_664 ?
Na2 Sr1 Sr1 113.35(15) 14_654 4_664 ?
Sr1 Sr1 Sr1 97.39(4) 4_665 4_664 ?
S3 Si1 S4 105.20(19) . . ?
S3 Si1 S1 112.51(17) . 1_556 ?
S4 Si1 S1 109.98(18) . 1_556 ?
S3 Si1 S2 105.04(17) . 1_556 ?
S4 Si1 S2 111.42(18) . 1_556 ?
S1 Si1 S2 112.40(18) 1_556 1_556 ?
S3 Si1 Na1 54.85(13) . 14_655 ?
S4 Si1 Na1 126.59(18) . 14_655 ?
S1 Si1 Na1 57.83(13) 1_556 14_655 ?
S2 Si1 Na1 121.31(17) 1_556 14_655 ?
S3 Si1 Sr1 117.80(14) . 1_556 ?
S4 Si1 Sr1 136.88(16) . 1_556 ?
S1 Si1 Sr1 57.18(11) 1_556 1_556 ?
S2 Si1 Sr1 55.86(11) 1_556 1_556 ?
Na1 Si1 Sr1 84.02(11) 14_655 1_556 ?
Si1 S1 Na2 84.1(2) 1_554 1_554 ?
Si1 S1 Na1 83.82(16) 1_554 14_654 ?
Na2 S1 Na1 95.9(2) 1_554 14_654 ?
Si1 S1 Na1 119.20(17) 1_554 . ?
Na2 S1 Na1 82.7(2) 1_554 . ?
Na1 S1 Na1 156.48(18) 14_654 . ?
Si1 S1 Na2 154.2(2) 1_554 14_654 ?
Na2 S1 Na2 120.1(2) 1_554 14_654 ?
Na1 S1 Na2 84.6(2) 14_654 14_654 ?
Na1 S1 Na2 76.0(2) . 14_654 ?
Si1 S1 Sr1 86.89(13) 1_554 . ?
Na2 S1 Sr1 156.5(2) 1_554 . ?
Na1 S1 Sr1 104.56(14) 14_654 . ?
Na1 S1 Sr1 82.91(12) . . ?
Na2 S1 Sr1 73.84(17) 14_654 . ?
Si1 S1 Na2 135.4(2) 1_554 9_564 ?
Na2 S1 Na2 62.24(12) 1_554 9_564 ?
Na1 S1 Na2 72.46(17) 14_654 9_564 ?
Na1 S1 Na2 86.41(18) . 9_564 ?
Na2 S1 Na2 61.11(16) 14_654 9_564 ?
Sr1 S1 Na2 135.0(2) . 9_564 ?
Si1 S2 Sr1 88.03(13) 1_554 . ?
Si1 S2 Sr1 106.74(14) 1_554 6_564 ?
Sr1 S2 Sr1 112.08(10) . 6_564 ?
Si1 S2 Sr1 93.39(13) 1_554 4_664 ?
Sr1 S2 Sr1 97.83(9) . 4_664 ?
Sr1 S2 Sr1 144.00(12) 6_564 4_664 ?
Si1 S3 Na1 86.92(16) . 14_655 ?
Si1 S3 Na2 90.5(2) . 14_654 ?
Na1 S3 Na2 87.0(2) 14_655 14_654 ?
Si1 S3 Na1 164.23(18) . 17_544 ?
Na1 S3 Na1 83.53(15) 14_655 17_544 ?
Na2 S3 Na1 76.5(2) 14_654 17_544 ?
Si1 S3 Sr1 85.04(13) . . ?
Na1 S3 Sr1 161.10(15) 14_655 . ?
Na2 S3 Sr1 75.98(17) 14_654 . ?
Na1 S3 Sr1 100.17(13) 17_544 . ?
Si1 S3 Sr1 91.88(13) . 4_665 ?
Na1 S3 Sr1 102.49(14) 14_655 4_665 ?
Na2 S3 Sr1 170.3(2) 14_654 4_665 ?
Na1 S3 Sr1 102.41(13) 17_544 4_665 ?
Sr1 S3 Sr1 94.85(8) . 4_665 ?
Si1 S4 Na1 115.4(2) . 6_565 ?
Si1 S4 Na1 155.2(2) . . ?
Na1 S4 Na1 85.37(15) 6_565 . ?
Si1 S4 Na2 84.0(2) . . ?
Na1 S4 Na2 77.8(2) 6_565 . ?
Na1 S4 Na2 87.8(2) . . ?
Si1 S4 Sr1 84.56(14) . . ?
Na1 S4 Sr1 146.16(17) 6_565 . ?
Na1 S4 Sr1 84.38(14) . . ?
Na2 S4 Sr1 133.7(2) . . ?
Si1 S4 Na2 80.7(2) . 14_654 ?
Na1 S4 Na2 136.5(2) 6_565 14_654 ?
Na1 S4 Na2 74.7(2) . 14_654 ?
Na2 S4 Na2 63.4(3) . 14_654 ?
Sr1 S4 Na2 70.57(17) . 14_654 ?
S4 Na1 S3 95.97(17) 6_564 9_564 ?
S4 Na1 S4 94.19(19) 6_564 . ?
S3 Na1 S4 168.3(2) 9_564 . ?
S4 Na1 S1 172.2(2) 6_564 9_565 ?
S3 Na1 S1 76.50(14) 9_564 9_565 ?
S4 Na1 S1 93.48(17) . 9_565 ?
S4 Na1 S3 102.15(18) 6_564 11_554 ?
S3 Na1 S3 80.55(14) 9_564 11_554 ?
S4 Na1 S3 91.77(17) . 11_554 ?
S1 Na1 S3 78.68(15) 9_565 11_554 ?
S4 Na1 S1 88.59(17) 6_564 . ?
S3 Na1 S1 94.29(16) 9_564 . ?
S4 Na1 S1 91.63(16) . . ?
S1 Na1 S1 90.11(16) 9_565 . ?
S3 Na1 S1 168.5(2) 11_554 . ?
S4 Na1 Si1 134.19(18) 6_564 9_564 ?
S3 Na1 Si1 38.23(10) 9_564 9_564 ?
S4 Na1 Si1 131.22(18) . 9_564 ?
S1 Na1 Si1 38.35(10) 9_565 9_564 ?
S3 Na1 Si1 74.74(13) 11_554 9_564 ?
S1 Na1 Si1 94.79(15) . 9_564 ?
S4 Na1 Na2 52.33(17) 6_564 6_564 ?
S3 Na1 Na2 81.50(18) 9_564 6_564 ?
S4 Na1 Na2 100.4(2) . 6_564 ?
S1 Na1 Na2 127.0(2) 9_565 6_564 ?
S3 Na1 Na2 50.26(17) 11_554 6_564 ?
S1 Na1 Na2 139.5(2) . 6_564 ?
Si1 Na1 Na2 105.23(18) 9_564 6_564 ?
S4 Na1 Na2 125.5(2) 6_564 14_654 ?
S3 Na1 Na2 120.0(2) 9_564 14_654 ?
S4 Na1 Na2 57.04(17) . 14_654 ?
S1 Na1 Na2 58.63(16) 9_565 14_654 ?
S3 Na1 Na2 121.7(2) 11_554 14_654 ?
S1 Na1 Na2 52.28(17) . 14_654 ?
Si1 Na1 Na2 90.44(17) 9_564 14_654 ?
Na2 Na1 Na2 157.3(3) 6_564 14_654 ?
S4 Na1 Na1 47.91(14) 6_564 6_564 ?
S3 Na1 Na1 49.80(10) 9_564 6_564 ?
S4 Na1 Na1 141.34(16) . 6_564 ?
S1 Na1 Na1 124.33(13) 9_565 6_564 ?
S3 Na1 Na1 102.44(17) 11_554 6_564 ?
S1 Na1 Na1 81.54(11) . 6_564 ?
Si1 Na1 Na1 87.38(9) 9_564 6_564 ?
Na2 Na1 Na1 65.0(2) 6_564 6_564 ?
Na2 Na1 Na1 133.4(2) 14_654 6_564 ?
S4 Na1 Na1 91.98(19) 6_564 6_565 ?
S3 Na1 Na1 127.04(15) 9_564 6_565 ?
S4 Na1 Na1 46.71(10) . 6_565 ?
S1 Na1 Na1 94.07(12) 9_565 6_565 ?
S3 Na1 Na1 46.67(12) 11_554 6_565 ?
S1 Na1 Na1 138.28(13) . 6_565 ?
Si1 Na1 Na1 113.66(9) 9_564 6_565 ?
Na2 Na1 Na1 63.0(2) 6_564 6_565 ?
Na2 Na1 Na1 95.81(18) 14_654 6_565 ?
Na1 Na1 Na1 127.3(3) 6_564 6_565 ?
S4 Na1 Na2 94.6(2) 6_564 1_554 ?
S3 Na1 Na2 46.74(15) 9_564 1_554 ?
S4 Na1 Na2 137.9(2) . 1_554 ?
S1 Na1 Na2 78.94(18) 9_565 1_554 ?
S3 Na1 Na2 126.16(19) 11_554 1_554 ?
S1 Na1 Na2 47.57(15) . 1_554 ?
Si1 Na1 Na2 57.78(14) 9_564 1_554 ?
Na2 Na1 Na2 117.4(3) 6_564 1_554 ?
Na2 Na1 Na2 84.83(18) 14_654 1_554 ?
Na1 Na1 Na2 55.29(16) 6_564 1_554 ?
Na1 Na1 Na2 171.43(14) 6_565 1_554 ?
S3 Na2 S1 95.9(3) 9_565 1_556 ?
S3 Na2 S4 102.6(3) 9_565 . ?
S1 Na2 S4 74.3(2) 1_556 . ?
S3 Na2 S1 106.5(3) 9_565 9_565 ?
S1 Na2 S1 155.4(3) 1_556 9_565 ?
S4 Na2 S1 90.7(3) . 9_565 ?
S3 Na2 S4 67.67(19) 9_565 9_565 ?
S1 Na2 S4 113.9(3) 1_556 9_565 ?
S4 Na2 S4 167.2(3) . 9_565 ?
S1 Na2 S4 84.6(2) 9_565 9_565 ?
S3 Na2 Na2 161.3(4) 9_565 14_654 ?
S1 Na2 Na2 91.6(3) 1_556 14_654 ?
S4 Na2 Na2 63.0(3) . 14_654 ?
S1 Na2 Na2 63.99(11) 9_565 14_654 ?
S4 Na2 Na2 124.3(3) 9_565 14_654 ?
S3 Na2 Na2 93.7(3) 9_565 9_565 ?
S1 Na2 Na2 65.26(13) 1_556 9_565 ?
S4 Na2 Na2 137.7(3) . 9_565 ?
S1 Na2 Na2 121.8(4) 9_565 9_565 ?
S4 Na2 Na2 53.6(3) 9_565 9_565 ?
Na2 Na2 Na2 105.0(3) 14_654 9_565 ?
S3 Na2 S1 145.3(3) 9_565 14_655 ?
S1 Na2 S1 84.6(2) 1_556 14_655 ?
S4 Na2 S1 110.9(3) . 14_655 ?
S1 Na2 S1 82.7(2) 9_565 14_655 ?
S4 Na2 S1 80.3(2) 9_565 14_655 ?
Na2 Na2 S1 52.5(2) 14_654 14_655 ?
Na2 Na2 S1 54.9(2) 9_565 14_655 ?
S3 Na2 Na1 53.18(18) 9_565 6_565 ?
S1 Na2 Na1 87.5(2) 1_556 6_565 ?
S4 Na2 Na1 49.86(17) . 6_565 ?
S1 Na2 Na1 97.8(3) 9_565 6_565 ?
S4 Na2 Na1 119.0(3) 9_565 6_565 ?
Na2 Na2 Na1 110.3(3) 14_654 6_565 ?
Na2 Na2 Na1 135.7(2) 9_565 6_565 ?
S1 Na2 Na1 160.6(3) 14_655 6_565 ?
S3 Na2 Sr1 55.19(15) 9_565 9_565 ?
S1 Na2 Sr1 150.5(3) 1_556 9_565 ?
S4 Na2 Sr1 114.6(3) . 9_565 ?
S1 Na2 Sr1 53.76(13) 9_565 9_565 ?
S4 Na2 Sr1 53.34(13) 9_565 9_565 ?
Na2 Na2 Sr1 117.75(19) 14_654 9_565 ?
Na2 Na2 Sr1 106.8(4) 9_565 9_565 ?
S1 Na2 Sr1 115.0(2) 14_655 9_565 ?
Na1 Na2 Sr1 79.6(2) 6_565 9_565 ?
S3 Na2 Na1 110.8(2) 9_565 9_565 ?
S1 Na2 Na1 128.9(3) 1_556 9_565 ?
S4 Na2 Na1 134.9(3) . 9_565 ?
S1 Na2 Na1 51.69(15) 9_565 9_565 ?
S4 Na2 Na1 48.23(15) 9_565 9_565 ?
Na2 Na2 Na1 76.87(19) 14_654 9_565 ?
Na2 Na2 Na1 70.1(3) 9_565 9_565 ?
S1 Na2 Na1 48.91(15) 14_655 9_565 ?
Na1 Na2 Na1 143.4(2) 6_565 9_565 ?
Sr1 Na2 Na1 66.14(15) 9_565 9_565 ?
S3 Na2 Na1 46.23(16) 9_565 1_556 ?
S1 Na2 Na1 49.72(16) 1_556 1_556 ?
S4 Na2 Na1 89.5(2) . 1_556 ?
S1 Na2 Na1 151.8(3) 9_565 1_556 ?
S4 Na2 Na1 89.1(2) 9_565 1_556 ?
Na2 Na2 Na1 138.8(3) 14_654 1_556 ?
Na2 Na2 Na1 74.13(14) 9_565 1_556 ?
S1 Na2 Na1 123.3(3) 14_655 1_556 ?
Na1 Na2 Na1 61.67(15) 6_565 1_556 ?
Sr1 Na2 Na1 101.0(2) 9_565 1_556 ?
Na1 Na2 Na1 135.5(3) 9_565 1_556 ?

_refine_diff_density_max         1.727
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.191

