# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2179769'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Ag4 K1.4 Na0.6 P2 S8)'
_chemical_formula_sum            'Ag2 K0.70 Na0.30 P S4'
_chemical_formula_weight         409.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'
loop_
_space_group_symop_operation_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                   6.5992(3)
_cell_length_b                   6.5992(3)
_cell_length_c                   8.1499(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     354.92(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      3.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.231
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0640 before and 0.0354 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.830
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             379
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            932
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.132
_diffrn_reflns_theta_min         3.973
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                278
_reflns_number_total             280
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.081(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.4727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Na1, K1}
2. Uiso/Uaniso restraints and constraints
Uanis(Na1) = Uanis(K1)
3. Others
 Sof(K1)=0.125*(1-FVAR(2))
 Sof(Na1)=0.125*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.5000 1.0000 0.7500 0.0396(4) Uani 1 4 d S T P . .
P1 P 0.0000 1.0000 0.5000 0.0114(5) Uani 1 8 d S T P . .
Na1 Na 0.5000 0.5000 0.5000 0.0277(16) Uani 0.30(5) 8 d S T P . .
K1 K 0.5000 0.5000 0.5000 0.0277(16) Uani 0.70(5) 8 d S T P . .
S1 S 0.18229(18) 0.81771(18) 0.63931(18) 0.0215(5) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0247(4) 0.0247(4) 0.0694(7) 0.000 0.000 0.000
P1 0.0104(7) 0.0104(7) 0.0135(10) 0.000 0.000 0.000
Na1 0.0278(17) 0.0278(17) 0.027(2) 0.000 0.000 0.000
K1 0.0278(17) 0.0278(17) 0.027(2) 0.000 0.000 0.000
S1 0.0171(5) 0.0171(5) 0.0302(7) 0.0088(4) -0.0088(4) -0.0022(6)

_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
Ag1 K1 3.87797(17) 1_565 ?
Ag1 K1 3.87797(18) 9_455 ?
Ag1 K1 3.87797(17) 9 ?
Ag1 S1 2.5801(6) . ?
Ag1 S1 2.5801(6) 12_656 ?
Ag1 S1 2.5801(6) 2_675 ?
Ag1 S1 2.5801(6) 11_466 ?
P1 S1 2.0453(15) . ?
P1 S1 2.0453(14) 2_575 ?
P1 S1 2.0453(15) 4_666 ?
P1 S1 2.0453(15) 3_466 ?
Na1 S1 3.1750(18) . ?
Na1 S1 3.1750(18) 4_656 ?
Na1 S1 3.1750(18) 3_566 ?
Na1 S1 3.1750(18) 2_665 ?
S1 Ag1 2.5801(6) 13_546 ?
S1 K1 3.3964(17) 9_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
K1 Ag1 K1 116.610(6) 9 9_455 ?
K1 Ag1 K1 106.024(3) 1_565 9_455 ?
K1 Ag1 K1 106.024(3) 9 1_565 ?
S1 Ag1 K1 54.52(4) 2_675 1_565 ?
S1 Ag1 K1 59.49(4) . 9_455 ?
S1 Ag1 K1 102.30(3) 12_656 9_455 ?
S1 Ag1 K1 59.49(4) 2_675 9 ?
S1 Ag1 K1 102.30(3) . 1_565 ?
S1 Ag1 K1 54.52(4) 12_656 9 ?
S1 Ag1 K1 102.30(3) 11_466 9 ?
S1 Ag1 K1 54.52(4) 11_466 9_455 ?
S1 Ag1 K1 59.49(4) 11_466 1_565 ?
S1 Ag1 K1 151.06(3) . 9 ?
S1 Ag1 K1 151.06(3) 2_675 9_455 ?
S1 Ag1 K1 151.06(3) 12_656 1_565 ?
S1 Ag1 S1 139.07(6) 11_466 12_656 ?
S1 Ag1 S1 97.02(2) 12_656 . ?
S1 Ag1 S1 97.02(2) 2_675 12_656 ?
S1 Ag1 S1 97.02(2) 11_466 . ?
S1 Ag1 S1 139.07(6) 2_675 . ?
S1 Ag1 S1 97.02(2) 2_675 11_466 ?
S1 P1 S1 107.95(5) . 3_466 ?
S1 P1 S1 107.95(5) . 4_666 ?
S1 P1 S1 112.57(10) 3_466 4_666 ?
S1 P1 S1 112.57(10) . 2_575 ?
S1 P1 S1 107.95(5) 3_466 2_575 ?
S1 P1 S1 107.95(5) 4_666 2_575 ?
S1 Na1 S1 97.347(17) . 4_656 ?
S1 Na1 S1 97.347(17) . 3_566 ?
S1 Na1 S1 138.10(5) . 2_665 ?
S1 Na1 S1 97.347(17) 3_566 2_665 ?
S1 Na1 S1 138.10(5) 4_656 3_566 ?
S1 Na1 S1 97.347(17) 4_656 2_665 ?
Ag1 S1 Ag1 129.46(5) . 13_546 ?
Ag1 S1 Na1 84.05(4) 13_546 . ?
Ag1 S1 Na1 84.05(4) . . ?
Ag1 S1 K1 79.63(4) 13_546 9_455 ?
Ag1 S1 K1 79.63(4) . 9_455 ?
P1 S1 Ag1 113.44(3) . . ?
P1 S1 Ag1 113.44(3) . 13_546 ?
P1 S1 Na1 125.33(7) . . ?
P1 S1 K1 93.66(6) . 9_455 ?
Na1 S1 K1 141.0 . 9_455 ?

_shelx_res_file                  
;
    a.res created by SHELXL-2014/7

TITL a_b.res in I-42m
REM Old TITL a in I-42m
REM SHELXT solution in I-42m
REM R1 0.164, Rweak 0.023, Alpha 0.006, Orientation as input
REM Flack x = 0.257 ( 0.036 ) from Parsons' quotients
REM Formula found by SHELXT: Na P S4 Ag2
CELL 0.71073 6.5992 6.5992 8.1499 90 90 90
ZERR 2 0.0003 0.0003 0.0009 0 0 0
LATT -2
SYMM -X,-Y,+Z
SYMM +Y,-X,-Z
SYMM -Y,+X,-Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM -Y,-X,+Z
SYMM +Y,+X,+Z
SFAC Ag K Na P S
UNIT 4 1.41 0.59 2 8
EADP Na1 K1
EXYZ Na1 K1

L.S. 20
PLAN  4
TEMP 0
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.040000    1.472700
EXTI    0.081325
FVAR       0.88685   0.30112
AG1   1    0.500000    1.000000    0.750000    10.25000    0.02468    0.02468 =
         0.06936    0.00000    0.00000    0.00000
P1    4    0.000000    1.000000    0.500000    10.12500    0.01040    0.01040 =
         0.01349    0.00000    0.00000    0.00000
NA1   3    0.500000    0.500000    0.500000    20.12500    0.02782    0.02782 =
         0.02745    0.00000    0.00000    0.00000
K1    2    0.500000    0.500000    0.500000   -20.12500    0.02782    0.02782 =
         0.02745    0.00000    0.00000    0.00000
S1    5    0.182293    0.817707    0.639306    10.50000    0.01714    0.01714 =
         0.03018    0.00882   -0.00882   -0.00218
HKLF 4

REM  a_b.res in I-42m
REM R1 =  0.0223 for     278 Fo > 4sig(Fo)  and  0.0225 for all     280 data
REM     15 parameters refined using      0 restraints

END

WGHT      0.0000      1.5406

REM Highest difference peak  0.500,  deepest hole -0.681,  1-sigma level  0.129
Q1    1   0.4802  1.0744  0.6993  11.00000  0.05    0.50
Q2    1   0.1204  0.8796  0.7024  10.50000  0.05    0.48
Q3    1   0.1188  1.1188  0.6908  10.50000  0.05    0.37
Q4    1   0.3414  0.8423  0.7450  11.00000  0.05    0.36
;
_shelx_res_checksum              18669
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2179770'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Ag4 K2 P2 S8)'
_chemical_formula_sum            'Ag2 K P S4'
_chemical_formula_weight         414.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'
loop_
_space_group_symop_operation_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                   6.5985(3)
_cell_length_b                   6.5985(3)
_cell_length_c                   8.1549(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     355.07(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      3.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.383
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0342 after correction.
The Ratio of minimum to maximum transmission is 0.8602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    3.873
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BULK
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            852
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.972
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                218
_reflns_number_total             220
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Flack x determined using 84 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.094(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.9981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.0000 0.5000 0.2500 0.0408(6) Uani 1 4 d S T P . .
P1 P 0.0000 1.0000 0.5000 0.0089(7) Uani 1 8 d S T P . .
K1 K 0.5000 0.5000 0.5000 0.0259(8) Uani 1 8 d S T P . .
S1 S 0.1819(2) 0.8181(2) 0.3602(2) 0.0181(6) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0262(5) 0.0262(5) 0.0701(10) 0.000 0.000 0.000
P1 0.0075(10) 0.0075(10) 0.0116(15) 0.000 0.000 0.000
K1 0.0251(12) 0.0251(12) 0.0274(18) 0.000 0.000 0.000
S1 0.0147(7) 0.0147(7) 0.0251(9) -0.0057(6) 0.0057(6) 0.0000(9)

_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
Ag1 K1 3.87833(17) 9_444 ?
Ag1 K1 3.87833(17) 9_454 ?
Ag1 K1 3.87833(17) 1_455 ?
Ag1 K1 3.87833(17) . ?
Ag1 S1 2.5797(8) 2_565 ?
Ag1 S1 2.5797(8) 11_455 ?
Ag1 S1 2.5797(8) . ?
Ag1 S1 2.5797(8) 12 ?
P1 S1 2.0445(19) . ?
P1 S1 2.0445(19) 2_575 ?
P1 S1 2.0445(19) 3_466 ?
P1 S1 2.0445(19) 4_666 ?
K1 Ag1 3.87833(18) 13_545 ?
K1 Ag1 3.87833(17) 5_656 ?
K1 Ag1 3.87833(17) 9 ?
K1 S1 3.393(2) 11_455 ?
K1 S1 3.180(2) . ?
K1 S1 3.180(2) 3_566 ?
K1 S1 3.180(2) 4_656 ?
K1 S1 3.393(2) 10_565 ?
K1 S1 3.393(2) 12_655 ?
K1 S1 3.180(2) 2_665 ?
K1 S1 3.393(2) 9_545 ?
S1 Ag1 2.5797(8) 13 ?
S1 K1 3.393(2) 9_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K1 Ag1 K1 106.041(3) 9_444 . ?
K1 Ag1 K1 106.041(3) . 9_454 ?
K1 Ag1 K1 116.573(6) 9_444 9_454 ?
K1 Ag1 K1 116.573(6) . 1_455 ?
K1 Ag1 K1 106.041(3) 9_444 1_455 ?
K1 Ag1 K1 106.041(3) 9_454 1_455 ?
S1 Ag1 K1 102.27(4) . 1_455 ?
S1 Ag1 K1 54.62(5) 12 9_454 ?
S1 Ag1 K1 151.09(4) 11_455 1_455 ?
S1 Ag1 K1 102.27(4) 11_455 9_454 ?
S1 Ag1 K1 54.62(5) 11_455 9_444 ?
S1 Ag1 K1 54.62(5) 2_565 1_455 ?
S1 Ag1 K1 151.09(4) . 9_444 ?
S1 Ag1 K1 59.40(5) 2_565 9_444 ?
S1 Ag1 K1 102.27(4) 2_565 . ?
S1 Ag1 K1 151.09(4) 2_565 9_454 ?
S1 Ag1 K1 151.09(4) 12 . ?
S1 Ag1 K1 59.40(5) 12 1_455 ?
S1 Ag1 K1 54.62(5) . . ?
S1 Ag1 K1 102.27(4) 12 9_444 ?
S1 Ag1 K1 59.40(5) . 9_454 ?
S1 Ag1 K1 59.40(5) 11_455 . ?
S1 Ag1 S1 139.21(8) 12 11_455 ?
S1 Ag1 S1 139.21(8) 2_565 . ?
S1 Ag1 S1 96.98(3) 2_565 12 ?
S1 Ag1 S1 96.98(3) 11_455 . ?
S1 Ag1 S1 96.98(3) 12 . ?
S1 Ag1 S1 96.98(3) 2_565 11_455 ?
S1 P1 S1 112.24(12) . 2_575 ?
S1 P1 S1 112.24(12) 4_666 3_466 ?
S1 P1 S1 108.10(6) . 3_466 ?
S1 P1 S1 108.10(6) . 4_666 ?
S1 P1 S1 108.10(6) 4_666 2_575 ?
S1 P1 S1 108.10(6) 2_575 3_466 ?
Ag1 K1 Ag1 180.0 13_545 9 ?
Ag1 K1 Ag1 106.041(3) 9 . ?
Ag1 K1 Ag1 180.0 5_656 . ?
Ag1 K1 Ag1 106.041(3) 13_545 5_656 ?
Ag1 K1 Ag1 73.959(3) 13_545 . ?
Ag1 K1 Ag1 73.959(3) 9 5_656 ?
S1 K1 Ag1 98.87(3) 9_545 13_545 ?
S1 K1 Ag1 98.87(3) 12_655 9 ?
S1 K1 Ag1 41.412(14) 2_665 13_545 ?
S1 K1 Ag1 40.879(13) 9_545 5_656 ?
S1 K1 Ag1 41.412(13) 3_566 5_656 ?
S1 K1 Ag1 40.879(13) 11_455 . ?
S1 K1 Ag1 111.91(2) 4_656 5_656 ?
S1 K1 Ag1 81.13(3) 12_655 13_545 ?
S1 K1 Ag1 138.588(14) 3_566 13_545 ?
S1 K1 Ag1 138.588(13) 3_566 . ?
S1 K1 Ag1 68.09(2) 4_656 13_545 ?
S1 K1 Ag1 41.412(14) 3_566 9 ?
S1 K1 Ag1 138.588(14) . 5_656 ?
S1 K1 Ag1 139.121(13) 10_565 13_545 ?
S1 K1 Ag1 111.91(2) 4_656 9 ?
S1 K1 Ag1 138.588(14) 2_665 9 ?
S1 K1 Ag1 40.879(13) 11_455 13_545 ?
S1 K1 Ag1 111.91(3) . 13_545 ?
S1 K1 Ag1 68.09(2) 4_656 . ?
S1 K1 Ag1 68.09(3) . 9 ?
S1 K1 Ag1 41.412(14) . . ?
S1 K1 Ag1 111.91(3) 2_665 . ?
S1 K1 Ag1 98.87(3) 10_565 . ?
S1 K1 Ag1 139.121(13) 11_455 9 ?
S1 K1 Ag1 81.13(3) 12_655 . ?
S1 K1 Ag1 139.121(13) 9_545 . ?
S1 K1 Ag1 139.121(13) 11_455 5_656 ?
S1 K1 Ag1 40.879(13) 10_565 9 ?
S1 K1 Ag1 68.09(3) 2_665 5_656 ?
S1 K1 Ag1 81.13(3) 9_545 9 ?
S1 K1 Ag1 98.87(3) 12_655 5_656 ?
S1 K1 Ag1 81.13(3) 10_565 5_656 ?
S1 K1 S1 71.92(2) . 11_455 ?
S1 K1 S1 138.57(4) 10_565 12_655 ?
S1 K1 S1 80.98(3) 3_566 12_655 ?
S1 K1 S1 60.04(6) 11_455 12_655 ?
S1 K1 S1 138.57(4) 11_455 9_545 ?
S1 K1 S1 141.02(6) 3_566 11_455 ?
S1 K1 S1 71.92(2) . 12_655 ?
S1 K1 S1 71.92(2) 3_566 10_565 ?
S1 K1 S1 141.02(6) . 9_545 ?
S1 K1 S1 97.38(2) 4_656 2_665 ?
S1 K1 S1 60.04(6) 10_565 9_545 ?
S1 K1 S1 71.92(2) 4_656 10_565 ?
S1 K1 S1 138.57(4) 9_545 12_655 ?
S1 K1 S1 71.92(2) 2_665 12_655 ?
S1 K1 S1 71.92(2) 4_656 9_545 ?
S1 K1 S1 141.02(6) 2_665 10_565 ?
S1 K1 S1 80.98(3) 2_665 9_545 ?
S1 K1 S1 137.99(6) 3_566 4_656 ?
S1 K1 S1 97.38(2) 3_566 . ?
S1 K1 S1 80.98(3) . 10_565 ?
S1 K1 S1 137.99(6) 2_665 . ?
S1 K1 S1 97.38(2) 4_656 . ?
S1 K1 S1 80.98(3) 4_656 11_455 ?
S1 K1 S1 138.57(4) 11_455 10_565 ?
S1 K1 S1 141.02(6) 4_656 12_655 ?
S1 K1 S1 71.92(2) 2_665 11_455 ?
S1 K1 S1 71.92(2) 3_566 9_545 ?
S1 K1 S1 97.38(2) 3_566 2_665 ?
Ag1 S1 Ag1 129.47(7) . 13 ?
Ag1 S1 K1 79.72(5) 13 9_454 ?
Ag1 S1 K1 83.97(5) 13 . ?
Ag1 S1 K1 79.72(5) . 9_454 ?
Ag1 S1 K1 83.97(5) . . ?
P1 S1 Ag1 113.50(4) . 13 ?
P1 S1 Ag1 113.50(4) . . ?
P1 S1 K1 125.12(8) . . ?
P1 S1 K1 93.86(7) . 9_454 ?
K1 S1 K1 141.02(6) . 9_454 ?

_shelx_res_file                  
;
    a.res created by SHELXL-2014/7

TITL a_b.res in I-42m
REM Old TITL a_b.res in I-42m
REM SHELXT solution in I-42m
REM R1 0.157, Rweak 0.034, Alpha 0.005, Orientation as input
REM Flack x = 0.175 ( 0.041 ) from Parsons' quotients
REM Formula found by SHELXT: Ag2 P S4 Na
CELL 0.71073 6.5985 6.5985 8.1549 90 90 90
ZERR 2 0.0003 0.0003 0.0009 0 0 0
LATT -2
SYMM -X,-Y,+Z
SYMM +Y,-X,-Z
SYMM -Y,+X,-Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM -Y,-X,+Z
SYMM +Y,+X,+Z
SFAC Ag K P S
UNIT 4 2 2 8

L.S. 20
PLAN  4
TEMP 0
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.030000    2.998100
EXTI    0.094476
FVAR       0.79926
AG1   1    0.000000    0.500000    0.250000    10.25000    0.02617    0.02617 =
         0.07006    0.00000    0.00000    0.00000
P1    3    0.000000    1.000000    0.500000    10.12500    0.00750    0.00750 =
         0.01163    0.00000    0.00000    0.00000
K1    2    0.500000    0.500000    0.500000    10.12500    0.02514    0.02514 =
         0.02742    0.00000    0.00000    0.00000
S1    4    0.181894    0.818106    0.360246    10.50000    0.01468    0.01468 =
         0.02508   -0.00572    0.00572   -0.00005
HKLF 4

REM  a_b.res in I-42m
REM R1 =  0.0238 for     218 Fo > 4sig(Fo)  and  0.0241 for all     220 data
REM     14 parameters refined using      0 restraints

END

WGHT      0.0000      3.0911

REM Highest difference peak  0.786,  deepest hole -0.671,  1-sigma level  0.123
Q1    1   0.1033  0.4900  0.3210  11.00000  0.05    0.42
Q2    1   0.1916  0.8084  0.1367  10.50000  0.05    0.35
Q3    1   0.3183  0.9740  0.4428  11.00000  0.05    0.30
Q4    1   0.1340  1.1340  0.3244  10.50000  0.05    0.29
;
_shelx_res_checksum              41384
_olex2_submission_special_instructions 'No special instructions were received'
