# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_LiSrPS4
_database_code_depnum_ccdc_archive 'CCDC 2167484'
loop_
_audit_author_name
_audit_author_address
'Yi Huang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Li P S4 Sr'
_chemical_formula_sum            'Li P S4 Sr'
_chemical_formula_weight         253.77
_chemical_melting_point          ?
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'
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'
Sr Sr -1.5307 3.2498 '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           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   11.5042(6)
_cell_length_b                   11.5042(6)
_cell_length_c                   19.9690(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2642.8(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.407
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    9.529
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.115
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8954
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                536
_reflns_number_total             748
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.002
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0710
_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
Sr2 Sr 0.500000 0.750000 0.625000 0.0183(2) Uani 1 4 d S T P . .
Sr1 Sr 0.000000 0.750000 0.625000 0.0196(2) Uani 1 4 d S T P . .
P1 P 0.250000 0.71546(9) 0.500000 0.0143(2) Uani 1 2 d S T P . .
S1 S 0.10315(6) 0.61568(7) 0.49747(4) 0.0191(2) Uani 1 1 d . . . . .
S2 S 0.24719(7) 0.81655(6) 0.58371(4) 0.0211(2) Uani 1 1 d . . . . .
Li1 Li 0.250000 0.9668(9) 0.500000 0.040(2) 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
Sr2 S1 3.1267(8) 5_556 ?
Sr2 S1 3.1267(8) 3_655 ?
Sr2 S1 3.1267(8) 14_565 ?
Sr2 S1 3.1267(8) 12_454 ?
Sr2 S2 3.1184(8) 8_666 ?
Sr2 S2 3.1184(8) 15_445 ?
Sr2 S2 3.1184(8) 10_564 ?
Sr2 S2 3.1185(8) . ?
Sr1 S1 3.2065(8) 20_667 ?
Sr1 S1 3.2065(8) 27_466 ?
Sr1 S1 3.2065(8) . ?
Sr1 S1 3.2065(8) 10_464 ?
Sr1 S2 3.0582(8) 20_667 ?
Sr1 S2 3.0582(8) 27_466 ?
Sr1 S2 3.0582(8) . ?
Sr1 S2 3.0582(8) 10_464 ?
P1 P1 0.000(2) 5_556 ?
P1 S1 2.0430(10) . ?
P1 S1 2.0431(10) 5_556 ?
P1 S2 2.0367(10) 5_556 ?
P1 S2 2.0367(10) . ?
P1 Li1 2.860(10) 26_546 ?
S1 Li1 2.406(7) 26_546 ?
S2 Li1 2.405(7) . ?

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 Sr2 S1 170.70(3) 5_556 3_655 ?
S1 Sr2 S1 170.70(3) 14_565 12_454 ?
S1 Sr2 S1 103.69(3) 5_556 12_454 ?
S1 Sr2 S1 103.69(3) 3_655 14_565 ?
S1 Sr2 S1 77.09(3) 5_556 14_565 ?
S1 Sr2 S1 77.09(3) 3_655 12_454 ?
S2 Sr2 S1 63.934(19) . 5_556 ?
S2 Sr2 S1 80.74(2) . 12_454 ?
S2 Sr2 S1 80.74(2) 8_666 14_565 ?
S2 Sr2 S1 80.74(2) 15_445 5_556 ?
S2 Sr2 S1 125.066(18) 8_666 5_556 ?
S2 Sr2 S1 125.066(18) 15_445 14_565 ?
S2 Sr2 S1 91.48(2) 8_666 12_454 ?
S2 Sr2 S1 91.48(2) 15_445 3_655 ?
S2 Sr2 S1 63.934(19) 15_445 12_454 ?
S2 Sr2 S1 63.934(19) 8_666 3_655 ?
S2 Sr2 S1 91.48(2) . 14_565 ?
S2 Sr2 S1 80.74(2) 10_564 3_655 ?
S2 Sr2 S1 63.934(19) 10_564 14_565 ?
S2 Sr2 S1 125.066(18) . 3_655 ?
S2 Sr2 S1 125.066(18) 10_564 12_454 ?
S2 Sr2 S1 91.48(2) 10_564 5_556 ?
S2 Sr2 S2 149.34(3) 10_564 . ?
S2 Sr2 S2 121.86(3) 8_666 10_564 ?
S2 Sr2 S2 121.86(3) 15_445 . ?
S2 Sr2 S2 67.17(3) 10_564 15_445 ?
S2 Sr2 S2 149.34(3) 8_666 15_445 ?
S2 Sr2 S2 67.17(3) 8_666 . ?
S1 Sr1 S1 129.110(17) . 27_466 ?
S1 Sr1 S1 129.110(17) 10_464 27_466 ?
S1 Sr1 S1 129.110(17) 20_667 10_464 ?
S1 Sr1 S1 129.110(17) . 20_667 ?
S1 Sr1 S1 74.83(3) . 10_464 ?
S1 Sr1 S1 74.83(3) 20_667 27_466 ?
S2 Sr1 S1 90.54(2) 20_667 27_466 ?
S2 Sr1 S1 70.935(19) 10_464 27_466 ?
S2 Sr1 S1 64.050(19) 20_667 20_667 ?
S2 Sr1 S1 70.935(19) . 20_667 ?
S2 Sr1 S1 90.54(2) 10_464 . ?
S2 Sr1 S1 139.01(2) 10_464 20_667 ?
S2 Sr1 S1 139.01(2) . 27_466 ?
S2 Sr1 S1 139.01(2) 20_667 . ?
S2 Sr1 S1 64.050(19) 27_466 27_466 ?
S2 Sr1 S1 64.050(19) 10_464 10_464 ?
S2 Sr1 S1 64.049(19) . . ?
S2 Sr1 S1 139.01(2) 27_466 10_464 ?
S2 Sr1 S1 90.54(2) 27_466 20_667 ?
S2 Sr1 S1 70.935(19) 27_466 . ?
S2 Sr1 S1 70.935(19) 20_667 10_464 ?
S2 Sr1 S1 90.536(19) . 10_464 ?
S2 Sr1 S2 94.168(7) 10_464 20_667 ?
S2 Sr1 S2 94.168(7) . 20_667 ?
S2 Sr1 S2 148.72(3) . 10_464 ?
S2 Sr1 S2 94.168(7) . 27_466 ?
S2 Sr1 S2 148.72(3) 20_667 27_466 ?
S2 Sr1 S2 94.168(7) 10_464 27_466 ?
P1 P1 S1 0(10) 5_556 . ?
P1 P1 S1 0(10) 5_556 5_556 ?
P1 P1 S2 0(10) 5_556 . ?
P1 P1 S2 0(10) 5_556 5_556 ?
P1 P1 Li1 0(10) 5_556 26_546 ?
S1 P1 S1 111.64(7) . 5_556 ?
S1 P1 Li1 55.82(3) 5_556 26_546 ?
S1 P1 Li1 55.82(3) . 26_546 ?
S2 P1 S1 109.15(3) . . ?
S2 P1 S1 108.28(3) . 5_556 ?
S2 P1 S1 108.28(3) 5_556 . ?
S2 P1 S1 109.15(3) 5_556 5_556 ?
S2 P1 S2 110.35(7) 5_556 . ?
S2 P1 Li1 124.82(3) . 26_546 ?
S2 P1 Li1 124.82(3) 5_556 26_546 ?
Sr2 S1 Sr1 104.04(2) 11_544 . ?
P1 S1 Sr2 93.18(3) . 11_544 ?
P1 S1 Sr2 93.18(3) 5_556 11_544 ?
P1 S1 Sr1 90.89(3) . . ?
P1 S1 Sr1 90.89(3) 5_556 . ?
P1 S1 P1 0.00(5) 5_556 . ?
P1 S1 Li1 79.55(18) . 26_546 ?
P1 S1 Li1 79.55(18) 5_556 26_546 ?
Li1 S1 Sr2 129.39(3) 26_546 11_544 ?
Li1 S1 Sr1 125.88(3) 26_546 . ?
Sr1 S2 Sr2 137.26(3) . . ?
P1 S2 Sr2 93.55(3) . . ?
P1 S2 Sr2 93.55(3) 5_556 . ?
P1 S2 Sr1 95.34(3) 5_556 . ?
P1 S2 Sr1 95.34(3) . . ?
P1 S2 P1 0.00(5) 5_556 . ?
P1 S2 Li1 80.78(18) 5_556 . ?
P1 S2 Li1 80.78(18) . . ?
Li1 S2 Sr2 110.35(3) . . ?
Li1 S2 Sr1 112.32(3) . . ?
S1 Li1 P1 44.63(17) 30 26_556 ?
S1 Li1 P1 44.63(17) 26_556 26_556 ?
S1 Li1 S1 89.3(3) 30 26_556 ?
S2 Li1 P1 135.96(17) 5_556 26_556 ?
S2 Li1 P1 135.96(17) . 26_556 ?
S2 Li1 S1 119.18(3) . 26_556 ?
S2 Li1 S1 119.18(3) 5_556 30 ?
S2 Li1 S1 122.39(2) . 30 ?
S2 Li1 S1 122.39(2) 5_556 26_556 ?
S2 Li1 S2 88.1(3) 5_556 . ?

_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_NaSrPS4
_database_code_depnum_ccdc_archive 'CCDC 2167485'
loop_
_audit_author_name
_audit_author_address
'Yi Huang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Na P S4 Sr'
_chemical_formula_sum            'Na P S4 Sr'
_chemical_formula_weight         269.82
_chemical_melting_point          ?
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'
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'
Sr Sr -1.5307 3.2498 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.128(2)
_cell_length_b                   10.429(3)
_cell_length_c                   7.0685(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.051(10)
_cell_angle_gamma                90
_cell_volume                     660.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      26.494
_cell_measurement_theta_min      2.998
_shelx_estimated_absorpt_T_max   0.418
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    9.603
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5725
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1172
_reflns_number_total             1507
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0885
_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
Sr1 Sr 0.14540(6) 0.89567(4) 0.26861(7) 0.02039(18) Uani 1 1 d . . . . .
S2 S 0.04491(15) 0.62849(12) 0.16092(19) 0.0195(3) Uani 1 1 d . . . . .
P1 P 0.23952(15) 0.54354(12) 0.2954(2) 0.0178(3) Uani 1 1 d . . . . .
S3 S 0.18406(16) 0.39595(12) 0.4582(2) 0.0229(3) Uani 1 1 d . . . . .
S1 S 0.34959(15) 0.68125(13) 0.4712(2) 0.0229(3) Uani 1 1 d . . . . .
S4 S 0.36384(16) 0.48212(13) 0.1039(2) 0.0242(3) Uani 1 1 d . . . . .
Na1 Na 0.5934(3) 0.7825(3) 0.7429(4) 0.0447(7) 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 Sr1 4.6607(10) 4_576 ?
Sr1 S2 3.0810(14) 2 ?
Sr1 S2 2.9861(15) . ?
Sr1 S2 3.0936(16) 4_576 ?
Sr1 P1 3.6648(16) 4_575 ?
Sr1 P1 3.7118(17) 4_576 ?
Sr1 S3 3.1554(16) 4_575 ?
Sr1 S3 3.1252(17) 2 ?
Sr1 S1 3.0825(16) . ?
Sr1 S1 3.1686(16) 4_575 ?
Sr1 S4 3.0669(16) 4_576 ?
Sr1 Na1 4.126(3) 3_676 ?
S2 P1 2.0486(19) . ?
P1 S3 2.0430(19) . ?
P1 S1 2.0341(19) . ?
P1 S4 2.0293(19) . ?
S3 Na1 3.274(3) 3_666 ?
S3 Na1 2.889(3) 2_646 ?
S1 Na1 3.013(3) 4_575 ?
S1 Na1 2.849(3) . ?
S4 Na1 2.963(3) 3_666 ?
S4 Na1 3.254(3) 4_575 ?
S4 Na1 3.295(3) 2_645 ?
Na1 Na1 3.5988(13) 4_576 ?
Na1 Na1 3.5989(13) 4_575 ?

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 Sr1 62.64(3) . 4_576 ?
S2 Sr1 Sr1 108.01(3) 2 4_576 ?
S2 Sr1 Sr1 39.11(2) 4_576 4_576 ?
S2 Sr1 S2 128.41(2) . 2 ?
S2 Sr1 S2 69.27(4) 2 4_576 ?
S2 Sr1 S2 91.32(3) . 4_576 ?
S2 Sr1 P1 33.50(3) 4_576 4_576 ?
S2 Sr1 P1 74.48(4) 2 4_576 ?
S2 Sr1 P1 114.57(4) . 4_576 ?
S2 Sr1 P1 104.44(4) 2 4_575 ?
S2 Sr1 P1 173.69(4) 4_576 4_575 ?
S2 Sr1 P1 92.47(4) . 4_575 ?
S2 Sr1 S3 140.46(4) 4_576 4_575 ?
S2 Sr1 S3 73.22(4) 2 4_575 ?
S2 Sr1 S3 92.20(4) 4_576 2 ?
S2 Sr1 S3 69.62(4) . 2 ?
S2 Sr1 S3 64.23(4) 2 2 ?
S2 Sr1 S3 122.36(4) . 4_575 ?
S2 Sr1 S1 77.62(4) . 4_575 ?
S2 Sr1 S1 152.55(4) 4_576 4_575 ?
S2 Sr1 S1 143.71(4) 2 . ?
S2 Sr1 S1 136.75(4) 2 4_575 ?
S2 Sr1 S1 64.56(4) . . ?
S2 Sr1 S4 135.01(4) . 4_576 ?
S2 Sr1 Na1 110.83(5) 4_576 3_676 ?
S2 Sr1 Na1 154.72(5) . 3_676 ?
S2 Sr1 Na1 73.03(5) 2 3_676 ?
P1 Sr1 Sr1 52.00(2) 4_576 4_576 ?
P1 Sr1 Sr1 147.03(3) 4_575 4_576 ?
P1 Sr1 P1 146.76(4) 4_575 4_576 ?
P1 Sr1 Na1 81.80(5) 4_576 3_676 ?
P1 Sr1 Na1 66.67(5) 4_575 3_676 ?
S3 Sr1 Sr1 172.95(3) 4_575 4_576 ?
S3 Sr1 Sr1 104.46(3) 2 4_576 ?
S3 Sr1 P1 33.82(3) 4_575 4_575 ?
S3 Sr1 P1 121.97(4) 2 4_576 ?
S3 Sr1 P1 123.00(4) 4_575 4_576 ?
S3 Sr1 P1 84.40(4) 2 4_575 ?
S3 Sr1 S3 82.39(4) 2 4_575 ?
S3 Sr1 S1 106.88(4) 2 4_575 ?
S3 Sr1 S1 63.55(4) 4_575 4_575 ?
S3 Sr1 Na1 119.47(5) 2 3_676 ?
S3 Sr1 Na1 44.29(5) 4_575 3_676 ?
S1 Sr1 Sr1 42.50(3) . 4_576 ?
S1 Sr1 Sr1 115.06(3) 4_575 4_576 ?
S1 Sr1 S2 77.37(4) . 4_576 ?
S1 Sr1 P1 33.65(3) 4_575 4_575 ?
S1 Sr1 P1 131.02(4) 4_575 4_576 ?
S1 Sr1 P1 108.83(4) . 4_575 ?
S1 Sr1 P1 69.81(4) . 4_576 ?
S1 Sr1 S3 132.51(4) . 2 ?
S1 Sr1 S3 133.18(4) . 4_575 ?
S1 Sr1 S1 75.19(3) . 4_575 ?
S1 Sr1 Na1 107.39(5) . 3_676 ?
S1 Sr1 Na1 77.13(5) 4_575 3_676 ?
S4 Sr1 Sr1 77.25(3) 4_576 4_576 ?
S4 Sr1 S2 81.42(4) 4_576 2 ?
S4 Sr1 S2 66.53(4) 4_576 4_576 ?
S4 Sr1 P1 113.71(4) 4_576 4_575 ?
S4 Sr1 P1 33.14(3) 4_576 4_576 ?
S4 Sr1 S3 144.61(4) 4_576 2 ?
S4 Sr1 S3 96.22(4) 4_576 4_575 ?
S4 Sr1 S1 72.35(4) 4_576 . ?
S4 Sr1 S1 103.89(4) 4_576 4_575 ?
S4 Sr1 Na1 52.03(5) 4_576 3_676 ?
Na1 Sr1 Sr1 128.98(4) 3_676 4_576 ?
Sr1 S2 Sr1 148.13(5) . 2_545 ?
Sr1 S2 Sr1 100.08(4) . 4_575 ?
Sr1 S2 Sr1 110.73(4) 2_545 4_575 ?
P1 S2 Sr1 90.05(6) . 4_575 ?
P1 S2 Sr1 95.08(6) . . ?
P1 S2 Sr1 92.86(6) . 2_545 ?
Sr1 P1 Sr1 146.76(4) 4_576 4_575 ?
S2 P1 Sr1 56.45(5) . 4_575 ?
S2 P1 Sr1 90.83(6) . 4_576 ?
S3 P1 Sr1 131.24(7) . 4_575 ?
S3 P1 Sr1 59.29(5) . 4_576 ?
S3 P1 S2 107.50(8) . . ?
S1 P1 Sr1 59.67(5) . 4_576 ?
S1 P1 Sr1 118.98(6) . 4_575 ?
S1 P1 S2 105.13(8) . . ?
S1 P1 S3 109.54(9) . . ?
S4 P1 Sr1 157.24(7) . 4_576 ?
S4 P1 Sr1 55.70(5) . 4_575 ?
S4 P1 S2 111.91(9) . . ?
S4 P1 S3 111.63(8) . . ?
S4 P1 S1 110.88(9) . . ?
Sr1 S3 Sr1 97.61(4) 2_545 4_576 ?
Sr1 S3 Na1 113.13(6) 2_545 3_666 ?
Sr1 S3 Na1 148.74(7) 4_576 3_666 ?
P1 S3 Sr1 91.70(6) . 2_545 ?
P1 S3 Sr1 86.89(6) . 4_576 ?
P1 S3 Na1 86.69(8) . 3_666 ?
P1 S3 Na1 120.34(9) . 2_646 ?
Na1 S3 Sr1 147.95(8) 2_646 2_545 ?
Na1 S3 Sr1 85.99(7) 2_646 4_576 ?
Na1 S3 Na1 71.15(6) 2_646 3_666 ?
Sr1 S1 Sr1 96.41(4) . 4_576 ?
P1 S1 Sr1 92.55(7) . . ?
P1 S1 Sr1 86.68(6) . 4_576 ?
P1 S1 Na1 95.18(8) . 4_575 ?
P1 S1 Na1 154.70(9) . . ?
Na1 S1 Sr1 95.92(7) 4_575 . ?
Na1 S1 Sr1 97.44(7) . 4_576 ?
Na1 S1 Sr1 167.43(7) 4_575 4_576 ?
Na1 S1 Sr1 111.64(7) . . ?
Na1 S1 Na1 75.69(8) . 4_575 ?
Sr1 S4 Na1 101.86(6) 4_575 4_575 ?
Sr1 S4 Na1 80.78(6) 4_575 2_645 ?
P1 S4 Sr1 91.17(6) . 4_575 ?
P1 S4 Na1 88.32(8) . 4_575 ?
P1 S4 Na1 95.83(9) . 3_666 ?
P1 S4 Na1 148.93(9) . 2_645 ?
Na1 S4 Sr1 133.64(7) 3_666 4_575 ?
Na1 S4 Na1 124.06(5) 3_666 4_575 ?
Na1 S4 Na1 122.65(6) 4_575 2_645 ?
Na1 S4 Na1 69.97(4) 3_666 2_645 ?
S3 Na1 Sr1 49.72(5) 2_656 3_676 ?
S3 Na1 Sr1 92.57(7) 3_666 3_676 ?
S3 Na1 S3 98.19(9) 2_656 3_666 ?
S3 Na1 S1 92.58(9) 2_656 4_576 ?
S3 Na1 S4 103.52(9) 2_656 4_576 ?
S3 Na1 S4 96.81(8) 2_656 2_655 ?
S3 Na1 S4 82.20(8) 3_666 2_655 ?
S3 Na1 S4 95.11(9) 2_656 3_666 ?
S3 Na1 Na1 59.42(7) 2_656 4_576 ?
S3 Na1 Na1 49.43(6) 3_666 4_575 ?
S3 Na1 Na1 131.54(7) 2_656 4_575 ?
S3 Na1 Na1 115.84(10) 3_666 4_576 ?
S1 Na1 Sr1 113.43(8) 4_576 3_676 ?
S1 Na1 Sr1 131.90(9) . 3_676 ?
S1 Na1 S3 152.54(10) 4_576 3_666 ?
S1 Na1 S3 88.05(8) . 3_666 ?
S1 Na1 S3 173.58(12) . 2_656 ?
S1 Na1 S1 81.13(8) . 4_576 ?
S1 Na1 S4 121.62(10) 4_576 2_655 ?
S1 Na1 S4 72.64(7) . 4_576 ?
S1 Na1 S4 86.11(8) . 3_666 ?
S1 Na1 S4 85.49(8) . 2_655 ?
S1 Na1 S4 64.41(7) 4_576 4_576 ?
S1 Na1 Na1 50.10(6) 4_576 4_576 ?
S1 Na1 Na1 116.42(9) . 4_576 ?
S1 Na1 Na1 54.21(7) . 4_575 ?
S1 Na1 Na1 133.53(6) 4_576 4_575 ?
S4 Na1 Sr1 136.76(9) 3_666 3_676 ?
S4 Na1 Sr1 73.85(6) 4_576 3_676 ?
S4 Na1 Sr1 47.19(4) 2_655 3_676 ?
S4 Na1 S3 135.64(10) 4_576 3_666 ?
S4 Na1 S3 65.16(7) 3_666 3_666 ?
S4 Na1 S1 88.86(8) 3_666 4_576 ?
S4 Na1 S4 57.35(6) 4_576 2_655 ?
S4 Na1 S4 147.66(10) 3_666 4_576 ?
S4 Na1 S4 146.51(11) 3_666 2_655 ?
S4 Na1 Na1 59.35(9) 3_666 4_576 ?
S4 Na1 Na1 50.68(6) 2_655 4_575 ?
S4 Na1 Na1 108.51(9) 4_576 4_576 ?
S4 Na1 Na1 99.12(12) 3_666 4_575 ?
S4 Na1 Na1 150.68(12) 2_655 4_576 ?
S4 Na1 Na1 88.11(8) 4_576 4_575 ?
Na1 Na1 Sr1 91.45(8) 4_575 3_676 ?
Na1 Na1 Sr1 106.35(8) 4_576 3_676 ?
Na1 Na1 Na1 158.26(17) 4_576 4_575 ?

_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_CsSrPS4
_database_code_depnum_ccdc_archive 'CCDC 2167488'
loop_
_audit_author_name
_audit_author_address
'Yi Huang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs P S4 Sr'
_chemical_formula_sum            'Cs P S4 Sr'
_chemical_formula_weight         379.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
Sr Sr -1.5307 3.2498 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.0743(12)
_cell_length_b                   6.7904(5)
_cell_length_c                   6.4174(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     787.62(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      3.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.553
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                853
_reflns_number_total             985
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+3.2539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0797
_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
Cs1 Cs 0.70669(3) 0.750000 0.45337(13) 0.0470(2) Uani 1 2 d S T P . .
Sr1 Sr 0.51730(4) 0.250000 0.20509(11) 0.02371(19) Uani 1 2 d S T P . .
S1 S 0.65593(11) 0.250000 0.4603(3) 0.0242(4) Uani 1 2 d S T P . .
P1 P 0.59489(10) 0.250000 0.7239(3) 0.0183(4) Uani 1 2 d S T P . .
S3 S 0.61640(8) 0.49263(19) 0.9007(2) 0.0252(3) Uani 1 1 d . . . . .
S2 S 0.48352(11) 0.250000 0.6650(3) 0.0290(4) 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
Cs1 Cs1 4.9270(4) 2_664 ?
Cs1 Cs1 4.9269(4) 2_675 ?
Cs1 Cs1 4.9269(4) 2_665 ?
Cs1 Sr1 4.6037(10) 5_666 ?
Cs1 S1 3.5172(6) 1_565 ?
Cs1 S1 4.022(2) 2_664 ?
Cs1 S1 3.5172(6) . ?
Cs1 S1 4.092(2) 2_665 ?
Cs1 P1 3.877(2) 2_664 ?
Cs1 S3 3.6130(15) 2_664 ?
Cs1 S3 3.6130(15) 8_765 ?
Cs1 S2 3.521(2) 5_666 ?
Sr1 Sr1 0.0000(14) 7_565 ?
Sr1 Sr1 4.3414(9) 5_655 ?
Sr1 S1 2.993(2) . ?
Sr1 P1 3.392(2) 1_554 ?
Sr1 S3 3.1208(15) 1_554 ?
Sr1 S3 3.0585(15) 3_646 ?
Sr1 S3 3.1208(15) 7_564 ?
Sr1 S3 3.0585(15) 5_666 ?
Sr1 S2 3.519(2) 1_554 ?
Sr1 S2 3.4961(6) 5_656 ?
Sr1 S2 3.014(2) . ?
Sr1 S2 3.4961(6) 5_666 ?
S1 P1 2.020(3) . ?
P1 S3 2.0378(17) 7_565 ?
P1 S3 2.0378(17) . ?
P1 S2 2.048(3) . ?

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
Cs1 Cs1 Cs1 81.272(9) 2_665 2_664 ?
Cs1 Cs1 Cs1 87.119(9) 2_675 2_665 ?
Cs1 Cs1 Cs1 142.94(2) 2_675 2_664 ?
Sr1 Cs1 Cs1 126.123(15) 5_666 2_664 ?
Sr1 Cs1 Cs1 88.248(13) 5_666 2_665 ?
Sr1 Cs1 Cs1 88.248(13) 5_666 2_675 ?
S1 Cs1 Cs1 139.14(3) 1_565 2_664 ?
S1 Cs1 Cs1 137.72(3) . 2_675 ?
S1 Cs1 Cs1 53.81(3) 1_565 2_675 ?
S1 Cs1 Cs1 44.724(9) 2_665 2_675 ?
S1 Cs1 Cs1 108.43(2) 2_664 2_675 ?
S1 Cs1 Cs1 137.72(3) 1_565 2_665 ?
S1 Cs1 Cs1 108.96(2) 2_665 2_664 ?
S1 Cs1 Cs1 54.96(3) . 2_664 ?
S1 Cs1 Cs1 108.43(2) 2_664 2_665 ?
S1 Cs1 Cs1 44.884(9) 2_664 2_664 ?
S1 Cs1 Cs1 44.724(9) 2_665 2_665 ?
S1 Cs1 Cs1 53.80(3) . 2_665 ?
S1 Cs1 Sr1 76.39(3) . 5_666 ?
S1 Cs1 Sr1 76.39(3) 1_565 5_666 ?
S1 Cs1 Sr1 156.55(3) 2_664 5_666 ?
S1 Cs1 Sr1 98.93(3) 2_665 5_666 ?
S1 Cs1 S1 98.52(4) 1_565 2_665 ?
S1 Cs1 S1 149.73(6) . 1_565 ?
S1 Cs1 S1 99.84(4) 1_565 2_664 ?
S1 Cs1 S1 99.84(4) . 2_664 ?
S1 Cs1 S1 104.52(4) 2_664 2_665 ?
S1 Cs1 S1 98.52(4) . 2_665 ?
S1 Cs1 P1 104.24(3) 1_565 2_664 ?
S1 Cs1 P1 104.24(3) . 2_664 ?
S1 Cs1 S3 77.98(4) . 2_664 ?
S1 Cs1 S3 132.24(4) 1_565 2_664 ?
S1 Cs1 S3 132.24(4) . 8_765 ?
S1 Cs1 S3 77.98(4) 1_565 8_765 ?
S1 Cs1 S2 75.41(3) 1_565 5_666 ?
S1 Cs1 S2 75.41(3) . 5_666 ?
P1 Cs1 Cs1 87.33(3) 2_664 2_665 ?
P1 Cs1 Cs1 87.33(3) 2_664 2_675 ?
P1 Cs1 Cs1 57.223(19) 2_664 2_664 ?
P1 Cs1 Sr1 173.90(4) 2_664 5_666 ?
P1 Cs1 S1 29.55(4) 2_664 2_664 ?
P1 Cs1 S1 74.97(4) 2_664 2_665 ?
S3 Cs1 Cs1 88.39(3) 8_765 2_664 ?
S3 Cs1 Cs1 95.39(3) 2_664 2_675 ?
S3 Cs1 Cs1 48.97(2) 2_664 2_664 ?
S3 Cs1 Cs1 57.69(3) 8_765 2_675 ?
S3 Cs1 Cs1 57.69(3) 2_664 2_665 ?
S3 Cs1 Cs1 95.39(3) 8_765 2_665 ?
S3 Cs1 Sr1 145.37(3) 8_765 5_666 ?
S3 Cs1 Sr1 145.37(3) 2_664 5_666 ?
S3 Cs1 S1 51.68(3) 2_664 2_664 ?
S3 Cs1 S1 51.68(3) 8_765 2_664 ?
S3 Cs1 S1 62.45(3) 2_664 2_665 ?
S3 Cs1 S1 62.45(3) 8_765 2_665 ?
S3 Cs1 P1 31.32(2) 8_765 2_664 ?
S3 Cs1 P1 31.32(2) 2_664 2_664 ?
S3 Cs1 S3 54.26(4) 8_765 2_664 ?
S2 Cs1 Cs1 99.78(3) 5_666 2_664 ?
S2 Cs1 Cs1 116.80(3) 5_666 2_675 ?
S2 Cs1 Cs1 116.80(3) 5_666 2_665 ?
S2 Cs1 Sr1 40.89(3) 5_666 5_666 ?
S2 Cs1 S1 139.82(5) 5_666 2_665 ?
S2 Cs1 S1 115.66(5) 5_666 2_664 ?
S2 Cs1 P1 145.21(5) 5_666 2_664 ?
S2 Cs1 S3 147.56(3) 5_666 8_765 ?
S2 Cs1 S3 147.56(3) 5_666 2_664 ?
Sr1 Sr1 Sr1 0(10) 7_565 5_655 ?
Sr1 Sr1 S1 0(10) 7_565 . ?
Sr1 Sr1 P1 0(10) 7_565 1_554 ?
Sr1 Sr1 S3 0(10) 7_565 3_646 ?
Sr1 Sr1 S3 0(10) 7_565 5_666 ?
Sr1 Sr1 S3 0(10) 7_565 1_554 ?
Sr1 Sr1 S3 0(10) 7_565 7_564 ?
Sr1 Sr1 S2 0(10) 7_565 . ?
Sr1 Sr1 S2 0(10) 7_565 1_554 ?
Sr1 Sr1 S2 0(10) 7_565 5_656 ?
Sr1 Sr1 S2 0(10) 7_565 5_666 ?
S1 Sr1 Sr1 116.89(3) . 5_655 ?
S1 Sr1 P1 98.75(5) . 1_554 ?
S1 Sr1 S3 82.07(4) . 7_564 ?
S1 Sr1 S3 141.51(3) . 3_646 ?
S1 Sr1 S3 141.51(3) . 5_666 ?
S1 Sr1 S3 82.07(4) . 1_554 ?
S1 Sr1 S2 133.16(5) . 1_554 ?
S1 Sr1 S2 68.52(5) . . ?
S1 Sr1 S2 82.71(4) . 5_656 ?
S1 Sr1 S2 82.71(4) . 5_666 ?
P1 Sr1 Sr1 60.49(2) 1_554 5_655 ?
P1 Sr1 S2 102.64(3) 1_554 5_666 ?
P1 Sr1 S2 34.41(5) 1_554 1_554 ?
P1 Sr1 S2 102.64(3) 1_554 5_656 ?
S3 Sr1 Sr1 96.66(3) 1_554 5_655 ?
S3 Sr1 Sr1 45.95(3) 3_646 5_655 ?
S3 Sr1 Sr1 101.45(3) 5_666 5_655 ?
S3 Sr1 Sr1 44.79(3) 7_564 5_655 ?
S3 Sr1 P1 97.16(4) 3_646 1_554 ?
S3 Sr1 P1 36.17(3) 7_564 1_554 ?
S3 Sr1 P1 97.16(4) 5_666 1_554 ?
S3 Sr1 P1 36.17(3) 1_554 1_554 ?
S3 Sr1 S3 63.73(5) 7_564 1_554 ?
S3 Sr1 S3 69.70(5) 3_646 5_666 ?
S3 Sr1 S3 128.04(3) 5_666 7_564 ?
S3 Sr1 S3 90.74(4) 5_666 1_554 ?
S3 Sr1 S3 90.74(4) 3_646 7_564 ?
S3 Sr1 S3 128.04(3) 3_646 1_554 ?
S3 Sr1 S2 69.17(4) 5_666 1_554 ?
S3 Sr1 S2 68.84(4) 1_554 5_666 ?
S3 Sr1 S2 68.84(4) 7_564 5_656 ?
S3 Sr1 S2 58.87(4) 7_564 1_554 ?
S3 Sr1 S2 127.19(5) 5_666 5_656 ?
S3 Sr1 S2 127.19(5) 3_646 5_666 ?
S3 Sr1 S2 59.64(4) 3_646 5_656 ?
S3 Sr1 S2 131.64(4) 1_554 5_656 ?
S3 Sr1 S2 58.87(4) 1_554 1_554 ?
S3 Sr1 S2 131.64(4) 7_564 5_666 ?
S3 Sr1 S2 69.17(4) 3_646 1_554 ?
S3 Sr1 S2 59.64(4) 5_666 5_666 ?
S2 Sr1 Sr1 124.37(2) . 5_655 ?
S2 Sr1 Sr1 154.61(4) 5_666 5_655 ?
S2 Sr1 Sr1 52.01(3) 5_656 5_655 ?
S2 Sr1 Sr1 51.528(15) 1_554 5_655 ?
S2 Sr1 P1 167.27(6) . 1_554 ?
S2 Sr1 S3 136.83(4) . 1_554 ?
S2 Sr1 S3 93.28(4) . 5_666 ?
S2 Sr1 S3 93.28(4) . 3_646 ?
S2 Sr1 S3 136.83(4) . 7_564 ?
S2 Sr1 S2 158.32(7) . 1_554 ?
S2 Sr1 S2 76.45(3) . 5_666 ?
S2 Sr1 S2 76.45(3) . 5_656 ?
S2 Sr1 S2 152.41(7) 5_666 5_656 ?
S2 Sr1 S2 103.54(3) 5_666 1_554 ?
S2 Sr1 S2 103.54(3) 5_656 1_554 ?
Cs1 S1 Cs1 104.52(4) 2_665 2_664 ?
Cs1 S1 Cs1 81.31(3) 1_545 2_665 ?
Cs1 S1 Cs1 81.31(3) . 2_665 ?
Cs1 S1 Cs1 80.31(3) . 2_664 ?
Cs1 S1 Cs1 80.31(3) 1_545 2_664 ?
Cs1 S1 Cs1 149.73(6) 1_545 . ?
Sr1 S1 Cs1 102.20(3) 7_565 . ?
Sr1 S1 Cs1 102.20(3) 7_565 1_545 ?
Sr1 S1 Cs1 102.20(3) . 1_545 ?
Sr1 S1 Cs1 161.29(6) . 2_665 ?
Sr1 S1 Cs1 94.19(5) . 2_664 ?
Sr1 S1 Cs1 161.29(6) 7_565 2_665 ?
Sr1 S1 Cs1 102.20(3) . . ?
Sr1 S1 Cs1 94.19(5) 7_565 2_664 ?
Sr1 S1 Sr1 0.00(3) 7_565 . ?
P1 S1 Cs1 71.24(8) . 2_665 ?
P1 S1 Cs1 98.80(4) . . ?
P1 S1 Cs1 175.76(10) . 2_664 ?
P1 S1 Cs1 98.80(4) . 1_545 ?
P1 S1 Sr1 90.05(9) . . ?
P1 S1 Sr1 90.05(9) . 7_565 ?
Sr1 P1 Cs1 92.10(5) 1_556 2_665 ?
S1 P1 Cs1 79.21(8) . 2_665 ?
S1 P1 Sr1 171.31(10) . 1_556 ?
S1 P1 S3 111.23(8) . . ?
S1 P1 S3 111.23(8) . 7_565 ?
S1 P1 S2 112.49(12) . . ?
S3 P1 Cs1 67.17(6) . 2_665 ?
S3 P1 Cs1 67.17(6) 7_565 2_665 ?
S3 P1 Sr1 64.66(6) 7_565 1_556 ?
S3 P1 Sr1 64.66(6) . 1_556 ?
S3 P1 S3 107.90(11) 7_565 . ?
S3 P1 S2 106.87(8) . . ?
S3 P1 S2 106.87(8) 7_565 . ?
S2 P1 Cs1 168.30(10) . 2_665 ?
S2 P1 Sr1 76.21(8) . 1_556 ?
Sr1 S3 Cs1 102.04(4) 1_556 2_665 ?
Sr1 S3 Cs1 168.70(5) 5_666 2_665 ?
Sr1 S3 Sr1 89.26(4) 5_666 1_556 ?
P1 S3 Cs1 81.51(7) . 2_665 ?
P1 S3 Sr1 100.82(7) . 5_666 ?
P1 S3 Sr1 79.18(6) . 1_556 ?
Sr1 S2 Cs1 92.71(3) 5_666 5_666 ?
Sr1 S2 Cs1 112.45(5) 1_556 5_666 ?
Sr1 S2 Cs1 89.23(5) 7_565 5_666 ?
Sr1 S2 Cs1 89.23(5) . 5_666 ?
Sr1 S2 Cs1 92.71(3) 5_656 5_666 ?
Sr1 S2 Sr1 103.55(3) . 5_666 ?
Sr1 S2 Sr1 158.32(7) . 1_556 ?
Sr1 S2 Sr1 76.46(3) 5_666 1_556 ?
Sr1 S2 Sr1 76.46(3) 5_656 1_556 ?
Sr1 S2 Sr1 103.55(3) . 5_656 ?
Sr1 S2 Sr1 103.55(3) 7_565 5_656 ?
Sr1 S2 Sr1 103.55(3) 7_565 5_666 ?
Sr1 S2 Sr1 0.000(6) 7_565 . ?
Sr1 S2 Sr1 152.41(7) 5_666 5_656 ?
Sr1 S2 Sr1 158.32(7) 7_565 1_556 ?
P1 S2 Cs1 178.17(10) . 5_666 ?
P1 S2 Sr1 88.94(8) . 7_565 ?
P1 S2 Sr1 69.38(7) . 1_556 ?
P1 S2 Sr1 88.94(8) . . ?
P1 S2 Sr1 87.72(4) . 5_656 ?
P1 S2 Sr1 87.72(4) . 5_666 ?

_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_RbSrPS4
_database_code_depnum_ccdc_archive 'CCDC 2167487'
loop_
_audit_author_name
_audit_author_address
'Yi Huang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'P Rb S4 Sr'
_chemical_formula_sum            'P Rb S4 Sr'
_chemical_formula_weight         332.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.3427(6)
_cell_length_b                   6.6969(2)
_cell_length_c                   6.5130(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     756.43(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   0.318
_shelx_estimated_absorpt_T_min   0.251
_exptl_absorpt_coefficient_mu    14.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16873
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.341
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                885
_reflns_number_total             939
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+1.3269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0464
_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
Sr1 Sr 0.52061(2) 0.750000 0.20859(6) 0.02230(11) Uani 1 2 d S T P . .
Rb1 Rb 0.70958(3) 1.250000 0.49457(9) 0.04372(15) Uani 1 2 d S T P . .
P1 P 0.59667(6) 0.750000 0.72308(15) 0.01719(19) Uani 1 2 d S T P . .
S3 S 0.48101(6) 0.750000 0.65956(16) 0.0260(2) Uani 1 2 d S T P . .
S2 S 0.61909(4) 0.50528(9) 0.89890(11) 0.02319(15) Uani 1 1 d . . . . .
S1 S 0.66281(6) 0.750000 0.46728(16) 0.0242(2) 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
Sr1 Sr1 4.3710(5) 5_665 ?
Sr1 Sr1 4.3710(5) 5_675 ?
Sr1 P1 3.4263(10) 1_554 ?
Sr1 S3 3.0164(11) . ?
Sr1 S3 3.6412(11) 1_554 ?
Sr1 S3 3.4569(3) 5_666 ?
Sr1 S3 3.4569(3) 5_676 ?
Sr1 S2 3.1099(8) 1_554 ?
Sr1 S2 3.0467(8) 5_666 ?
Sr1 S2 3.0467(8) 3_656 ?
Sr1 S2 3.1099(8) 7_574 ?
Sr1 S1 2.9868(11) . ?
Rb1 Rb1 4.8767(3) 2_684 ?
Rb1 Rb1 4.8768(3) 2_685 ?
Rb1 Rb1 4.8767(3) 2_674 ?
Rb1 Rb1 4.8768(3) 2_675 ?
Rb1 P1 3.7970(11) 2_674 ?
Rb1 S3 3.4544(11) 5_676 ?
Rb1 S2 3.4501(8) 2_674 ?
Rb1 S2 3.4501(8) 8_765 ?
Rb1 S1 3.4499(3) . ?
Rb1 S1 3.4498(3) 1_565 ?
Rb1 S1 3.7916(11) 2_675 ?
P1 P1 0.000(3) 7_575 ?
P1 S3 2.0481(14) . ?
P1 S2 2.0368(9) . ?
P1 S2 2.0368(9) 7_575 ?
P1 S1 2.0227(14) . ?

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
Sr1 Sr1 Sr1 100.003(15) 5_665 5_675 ?
P1 Sr1 Sr1 59.286(11) 1_554 5_675 ?
P1 Sr1 Sr1 59.286(11) 1_554 5_665 ?
P1 Sr1 S3 33.52(2) 1_554 1_554 ?
P1 Sr1 S3 103.437(18) 1_554 5_676 ?
P1 Sr1 S3 103.437(18) 1_554 5_666 ?
S3 Sr1 Sr1 153.52(2) 5_676 5_665 ?
S3 Sr1 Sr1 153.52(2) 5_666 5_675 ?
S3 Sr1 Sr1 50.111(8) 1_554 5_665 ?
S3 Sr1 Sr1 53.918(17) 5_666 5_665 ?
S3 Sr1 Sr1 50.111(8) 1_554 5_675 ?
S3 Sr1 Sr1 53.918(17) 5_676 5_675 ?
S3 Sr1 Sr1 124.616(11) . 5_665 ?
S3 Sr1 Sr1 124.616(11) . 5_675 ?
S3 Sr1 P1 170.51(3) . 1_554 ?
S3 Sr1 S3 151.22(4) 5_676 5_666 ?
S3 Sr1 S3 155.97(3) . 1_554 ?
S3 Sr1 S3 75.893(18) . 5_676 ?
S3 Sr1 S3 75.893(18) . 5_666 ?
S3 Sr1 S3 104.029(18) 5_666 1_554 ?
S3 Sr1 S3 104.029(18) 5_676 1_554 ?
S3 Sr1 S2 139.164(19) . 7_574 ?
S3 Sr1 S2 92.45(2) . 5_666 ?
S3 Sr1 S2 92.45(2) . 3_656 ?
S3 Sr1 S2 139.164(19) . 1_554 ?
S2 Sr1 Sr1 45.354(15) 5_666 5_665 ?
S2 Sr1 Sr1 99.033(18) 3_656 5_665 ?
S2 Sr1 Sr1 99.033(18) 5_666 5_675 ?
S2 Sr1 Sr1 45.354(15) 3_656 5_675 ?
S2 Sr1 Sr1 95.183(17) 1_554 5_675 ?
S2 Sr1 Sr1 44.186(14) 1_554 5_665 ?
S2 Sr1 Sr1 44.186(14) 7_574 5_675 ?
S2 Sr1 Sr1 95.183(17) 7_574 5_665 ?
S2 Sr1 P1 35.901(15) 7_574 1_554 ?
S2 Sr1 P1 95.40(2) 3_656 1_554 ?
S2 Sr1 P1 95.40(2) 5_666 1_554 ?
S2 Sr1 P1 35.901(15) 1_554 1_554 ?
S2 Sr1 S3 60.47(2) 3_656 5_676 ?
S2 Sr1 S3 67.936(19) 5_666 1_554 ?
S2 Sr1 S3 67.936(19) 3_656 1_554 ?
S2 Sr1 S3 57.767(19) 1_554 1_554 ?
S2 Sr1 S3 60.47(2) 5_666 5_666 ?
S2 Sr1 S3 69.83(2) 7_574 5_676 ?
S2 Sr1 S3 126.45(2) 5_666 5_676 ?
S2 Sr1 S3 132.53(2) 7_574 5_666 ?
S2 Sr1 S3 126.45(2) 3_656 5_666 ?
S2 Sr1 S3 69.83(2) 1_554 5_666 ?
S2 Sr1 S3 57.767(19) 7_574 1_554 ?
S2 Sr1 S3 132.53(2) 1_554 5_676 ?
S2 Sr1 S2 89.54(2) 3_656 7_574 ?
S2 Sr1 S2 68.27(3) 5_666 3_656 ?
S2 Sr1 S2 89.54(2) 5_666 1_554 ?
S2 Sr1 S2 125.689(16) 5_666 7_574 ?
S2 Sr1 S2 63.60(3) 7_574 1_554 ?
S2 Sr1 S2 125.689(16) 3_656 1_554 ?
S1 Sr1 Sr1 119.056(14) . 5_665 ?
S1 Sr1 Sr1 119.056(14) . 5_675 ?
S1 Sr1 P1 101.69(3) . 1_554 ?
S1 Sr1 S3 135.21(3) . 1_554 ?
S1 Sr1 S3 82.332(18) . 5_666 ?
S1 Sr1 S3 82.332(18) . 5_676 ?
S1 Sr1 S3 68.82(3) . . ?
S1 Sr1 S2 84.97(2) . 7_574 ?
S1 Sr1 S2 141.834(16) . 3_656 ?
S1 Sr1 S2 84.97(2) . 1_554 ?
S1 Sr1 S2 141.834(16) . 5_666 ?
Sr1 Rb1 Rb1 123.354(13) 5_676 2_684 ?
Sr1 Rb1 Rb1 88.149(10) 5_676 2_675 ?
Sr1 Rb1 Rb1 88.149(10) 5_676 2_685 ?
Sr1 Rb1 Rb1 123.354(13) 5_676 2_674 ?
Rb1 Rb1 Rb1 86.725(7) 2_685 2_675 ?
Rb1 Rb1 Rb1 146.58(2) 2_684 2_675 ?
Rb1 Rb1 Rb1 83.789(6) 2_684 2_685 ?
Rb1 Rb1 Rb1 86.726(6) 2_674 2_684 ?
Rb1 Rb1 Rb1 83.789(6) 2_674 2_675 ?
Rb1 Rb1 Rb1 146.58(2) 2_674 2_685 ?
P1 Rb1 Sr1 178.09(2) 2_674 5_676 ?
P1 Rb1 Rb1 55.570(12) 2_674 2_684 ?
P1 Rb1 Rb1 93.241(18) 2_674 2_675 ?
P1 Rb1 Rb1 55.570(12) 2_674 2_674 ?
P1 Rb1 Rb1 93.241(18) 2_674 2_685 ?
S3 Rb1 Sr1 42.735(19) 5_676 5_676 ?
S3 Rb1 Rb1 117.980(17) 5_676 2_685 ?
S3 Rb1 Rb1 117.980(17) 5_676 2_675 ?
S3 Rb1 Rb1 94.648(18) 5_676 2_684 ?
S3 Rb1 Rb1 94.648(18) 5_676 2_674 ?
S3 Rb1 P1 135.35(3) 5_676 2_674 ?
S3 Rb1 S1 142.60(3) 5_676 2_675 ?
S2 Rb1 Sr1 148.633(14) 2_674 5_676 ?
S2 Rb1 Sr1 148.633(14) 8_765 5_676 ?
S2 Rb1 Rb1 63.053(17) 2_674 2_685 ?
S2 Rb1 Rb1 63.053(17) 8_765 2_675 ?
S2 Rb1 Rb1 87.589(17) 2_674 2_674 ?
S2 Rb1 Rb1 101.49(2) 8_765 2_685 ?
S2 Rb1 Rb1 46.023(15) 2_674 2_684 ?
S2 Rb1 Rb1 101.49(2) 2_674 2_675 ?
S2 Rb1 Rb1 87.589(17) 8_765 2_684 ?
S2 Rb1 Rb1 46.023(15) 8_765 2_674 ?
S2 Rb1 P1 32.193(14) 2_674 2_674 ?
S2 Rb1 P1 32.193(14) 8_765 2_674 ?
S2 Rb1 S3 140.50(2) 8_765 5_676 ?
S2 Rb1 S3 140.50(2) 2_674 5_676 ?
S2 Rb1 S2 56.72(2) 2_674 8_765 ?
S2 Rb1 S1 69.14(2) 8_765 2_675 ?
S2 Rb1 S1 69.14(2) 2_674 2_675 ?
S1 Rb1 Sr1 99.87(2) 2_675 5_676 ?
S1 Rb1 Sr1 79.099(17) 1_565 5_676 ?
S1 Rb1 Sr1 79.098(17) . 5_676 ?
S1 Rb1 Rb1 134.396(19) 1_565 2_674 ?
S1 Rb1 Rb1 55.637(19) . 2_675 ?
S1 Rb1 Rb1 140.21(2) . 2_685 ?
S1 Rb1 Rb1 50.709(18) . 2_674 ?
S1 Rb1 Rb1 55.637(19) 1_565 2_685 ?
S1 Rb1 Rb1 44.763(6) 2_675 2_685 ?
S1 Rb1 Rb1 134.396(19) . 2_684 ?
S1 Rb1 Rb1 111.987(16) 2_675 2_674 ?
S1 Rb1 Rb1 111.987(16) 2_675 2_684 ?
S1 Rb1 Rb1 50.709(18) 1_565 2_684 ?
S1 Rb1 Rb1 44.763(6) 2_675 2_675 ?
S1 Rb1 Rb1 140.21(2) 1_565 2_675 ?
S1 Rb1 P1 100.606(18) . 2_674 ?
S1 Rb1 P1 100.605(18) 1_565 2_674 ?
S1 Rb1 P1 82.04(2) 2_675 2_674 ?
S1 Rb1 S3 76.118(19) . 5_676 ?
S1 Rb1 S3 76.119(18) 1_565 5_676 ?
S1 Rb1 S2 130.86(2) . 2_674 ?
S1 Rb1 S2 74.46(2) . 8_765 ?
S1 Rb1 S2 74.46(2) 1_565 2_674 ?
S1 Rb1 S2 130.86(2) 1_565 8_765 ?
S1 Rb1 S1 100.31(2) 1_565 2_675 ?
S1 Rb1 S1 152.15(4) 1_565 . ?
S1 Rb1 S1 100.31(2) . 2_675 ?
Sr1 P1 Rb1 84.89(2) 1_556 2_675 ?
P1 P1 Sr1 0(10) 7_575 1_556 ?
P1 P1 Rb1 0(10) 7_575 2_675 ?
P1 P1 S3 0(10) 7_575 . ?
P1 P1 S2 0(10) 7_575 7_575 ?
P1 P1 S2 0(10) 7_575 . ?
P1 P1 S1 0(10) 7_575 . ?
S3 P1 Sr1 79.01(4) . 1_556 ?
S3 P1 Rb1 163.90(5) . 2_675 ?
S2 P1 Sr1 63.55(3) . 1_556 ?
S2 P1 Sr1 63.55(3) 7_575 1_556 ?
S2 P1 Rb1 64.48(3) 7_575 2_675 ?
S2 P1 Rb1 64.48(3) . 2_675 ?
S2 P1 S3 107.49(4) 7_575 . ?
S2 P1 S3 107.49(4) . . ?
S2 P1 S2 107.15(6) 7_575 . ?
S1 P1 Sr1 168.10(5) . 1_556 ?
S1 P1 Rb1 83.21(4) . 2_675 ?
S1 P1 S3 112.89(6) . . ?
S1 P1 S2 110.78(4) . 7_575 ?
S1 P1 S2 110.78(4) . . ?
Sr1 S3 Sr1 104.107(18) . 5_676 ?
Sr1 S3 Sr1 155.97(3) . 1_556 ?
Sr1 S3 Sr1 75.970(18) 5_666 1_556 ?
Sr1 S3 Sr1 151.22(4) 5_676 5_666 ?
Sr1 S3 Sr1 104.107(18) . 5_666 ?
Sr1 S3 Sr1 75.970(18) 5_676 1_556 ?
Sr1 S3 Rb1 86.26(3) . 5_676 ?
Rb1 S3 Sr1 117.77(3) 5_676 1_556 ?
Rb1 S3 Sr1 93.695(18) 5_676 5_666 ?
Rb1 S3 Sr1 93.695(18) 5_676 5_676 ?
P1 S3 Sr1 87.58(2) . 5_666 ?
P1 S3 Sr1 87.58(2) . 5_676 ?
P1 S3 Sr1 67.48(4) 7_575 1_556 ?
P1 S3 Sr1 87.58(2) 7_575 5_676 ?
P1 S3 Sr1 87.58(2) 7_575 5_666 ?
P1 S3 Sr1 67.48(4) . 1_556 ?
P1 S3 Sr1 88.49(4) 7_575 . ?
P1 S3 Sr1 88.49(4) . . ?
P1 S3 Rb1 174.76(6) 7_575 5_676 ?
P1 S3 Rb1 174.76(6) . 5_676 ?
P1 S3 P1 0.0 7_575 . ?
Sr1 S2 Sr1 90.46(2) 5_666 1_556 ?
Sr1 S2 Rb1 84.825(19) 5_666 1_545 ?
Sr1 S2 Rb1 173.17(3) 5_666 2_675 ?
Sr1 S2 Rb1 171.42(3) 1_556 1_545 ?
Sr1 S2 Rb1 96.06(2) 1_556 2_675 ?
Rb1 S2 Rb1 88.959(18) 2_675 1_545 ?
P1 S2 Sr1 80.55(3) . 1_556 ?
P1 S2 Sr1 80.55(3) 7_575 1_556 ?
P1 S2 Sr1 99.82(4) 7_575 5_666 ?
P1 S2 Sr1 99.82(4) . 5_666 ?
P1 S2 Rb1 93.18(4) . 1_545 ?
P1 S2 Rb1 93.18(4) 7_575 1_545 ?
P1 S2 Rb1 83.32(3) . 2_675 ?
P1 S2 Rb1 83.32(3) 7_575 2_675 ?
P1 S2 P1 0.00(7) 7_575 . ?
Sr1 S1 Rb1 102.896(19) . . ?
Sr1 S1 Rb1 91.37(3) . 2_674 ?
Sr1 S1 Rb1 102.896(19) . 1_545 ?
Rb1 S1 Rb1 84.527(18) . 2_674 ?
Rb1 S1 Rb1 84.527(18) 1_545 2_674 ?
Rb1 S1 Rb1 152.15(4) . 1_545 ?
P1 S1 Sr1 89.79(4) 7_575 . ?
P1 S1 Sr1 89.79(4) . . ?
P1 S1 Rb1 95.21(2) . . ?
P1 S1 Rb1 95.21(2) 7_575 1_545 ?
P1 S1 Rb1 178.84(5) 7_575 2_674 ?
P1 S1 Rb1 95.21(2) . 1_545 ?
P1 S1 Rb1 95.21(2) 7_575 . ?
P1 S1 Rb1 178.84(5) . 2_674 ?
P1 S1 P1 0.00(4) 7_575 . ?

_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_KSrPS4
_database_code_depnum_ccdc_archive 'CCDC 2167486'
loop_
_audit_author_name
_audit_author_address
'Yi Huang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K P S4 Sr'
_chemical_formula_sum            'K P S4 Sr'
_chemical_formula_weight         285.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sr Sr -1.5307 3.2498 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.8490(17)
_cell_length_b                   6.6365(6)
_cell_length_c                   6.5607(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     733.61(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1978
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    9.154
_exptl_absorpt_correction_T_max  0.4444
_exptl_absorpt_correction_T_min  0.3657
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8229.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0140
-1.00 0.00 0.00 0.0190
1.00 -1.00 -1.00 0.0250
-1.00 1.00 1.00 0.0350
0.00 -1.00 -1.00 0.0300
-1.00 -1.00 -1.00 0.0330
1.00 1.00 1.00 0.0370
1.00 1.00 0.00 0.0270
-1.00 -1.00 0.00 0.0370
-1.00 1.00 0.00 0.0280
1.00 -1.00 0.00 0.0350
1.00 -1.00 1.00 0.0300
-1.00 1.00 -1.00 0.0210
0.00 0.00 1.00 0.0300
0.00 0.00 -1.00 0.0180

_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6562
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.689
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                912
_reflns_number_total             1009
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.699
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.183
_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)+(0.0836P)²+24.2161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2158
_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
Sr1 Sr 0.52226(8) 0.250000 0.2100(2) 0.0211(4) Uani 1 2 d S T P . .
P1 P 0.5983(2) 0.250000 0.7222(6) 0.0159(7) Uani 1 2 d S T P . .
S2 S 0.4793(2) 0.250000 0.6577(6) 0.0230(8) Uani 1 2 d S T P . .
S3 S 0.62181(14) 0.4957(4) 0.8977(4) 0.0222(6) Uani 1 1 d . . . . .
S1 S 0.6670(2) 0.250000 0.4689(6) 0.0240(8) Uani 1 2 d S T P . .
K1 K 0.7877(2) 0.250000 1.0225(8) 0.0414(11) 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
Sr1 Sr1 4.3782(18) 5_655 ?
Sr1 Sr1 4.3782(18) 5_665 ?
Sr1 P1 3.447(4) 1_554 ?
Sr1 S2 3.025(4) . ?
Sr1 S2 3.4300(11) 5_656 ?
Sr1 S2 3.4300(11) 5_666 ?
Sr1 S3 3.110(3) 7_564 ?
Sr1 S3 3.110(3) 1_554 ?
Sr1 S3 3.040(3) 3_646 ?
Sr1 S3 3.040(3) 5_666 ?
Sr1 S1 2.972(4) . ?
Sr1 K1 4.323(4) 6_557 ?
P1 P1 0.000(10) 7_565 ?
P1 S2 2.049(5) . ?
P1 S3 2.035(3) 7_565 ?
P1 S3 2.035(3) . ?
P1 S1 2.026(5) . ?
S2 K1 3.437(6) 6_557 ?
S3 K1 3.339(4) . ?
S3 K1 3.351(5) 2_664 ?
S3 K1 3.339(4) 7_565 ?
S1 K1 3.4229(15) 2_664 ?
S1 K1 3.4229(15) 2_654 ?
S1 K1 3.566(6) 1_554 ?
K1 K1 0.000(11) 7_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
Sr1 Sr1 Sr1 98.56(6) 5_655 5_665 ?
P1 Sr1 Sr1 58.62(4) 1_554 5_655 ?
P1 Sr1 Sr1 58.62(4) 1_554 5_665 ?
P1 Sr1 K1 135.76(10) 1_554 6_557 ?
S2 Sr1 Sr1 54.89(6) 5_656 5_655 ?
S2 Sr1 Sr1 124.76(4) . 5_655 ?
S2 Sr1 Sr1 124.76(4) . 5_665 ?
S2 Sr1 Sr1 153.03(8) 5_656 5_665 ?
S2 Sr1 Sr1 153.03(8) 5_666 5_655 ?
S2 Sr1 Sr1 54.89(6) 5_666 5_665 ?
S2 Sr1 P1 172.04(10) . 1_554 ?
S2 Sr1 P1 103.75(7) 5_656 1_554 ?
S2 Sr1 P1 103.75(7) 5_666 1_554 ?
S2 Sr1 S2 150.67(13) 5_666 5_656 ?
S2 Sr1 S2 75.67(7) . 5_666 ?
S2 Sr1 S2 75.67(7) . 5_656 ?
S2 Sr1 S3 91.98(8) . 3_646 ?
S2 Sr1 S3 140.25(7) . 1_554 ?
S2 Sr1 S3 91.98(8) . 5_666 ?
S2 Sr1 S3 140.25(7) . 7_564 ?
S2 Sr1 K1 83.71(6) 5_666 6_557 ?
S2 Sr1 K1 52.20(10) . 6_557 ?
S2 Sr1 K1 83.71(6) 5_656 6_557 ?
S3 Sr1 Sr1 94.31(7) 1_554 5_655 ?
S3 Sr1 Sr1 97.91(7) 5_666 5_655 ?
S3 Sr1 Sr1 97.91(7) 3_646 5_665 ?
S3 Sr1 Sr1 94.31(7) 7_564 5_665 ?
S3 Sr1 Sr1 45.26(5) 5_666 5_665 ?
S3 Sr1 Sr1 45.26(5) 3_646 5_655 ?
S3 Sr1 Sr1 43.96(5) 1_554 5_665 ?
S3 Sr1 Sr1 43.96(5) 7_564 5_655 ?
S3 Sr1 P1 94.63(8) 5_666 1_554 ?
S3 Sr1 P1 35.70(6) 7_564 1_554 ?
S3 Sr1 P1 94.63(8) 3_646 1_554 ?
S3 Sr1 P1 35.70(6) 1_554 1_554 ?
S3 Sr1 S2 132.70(8) 1_554 5_656 ?
S3 Sr1 S2 61.04(8) 3_646 5_656 ?
S3 Sr1 S2 126.15(8) 3_646 5_666 ?
S3 Sr1 S2 70.34(8) 7_564 5_656 ?
S3 Sr1 S2 61.04(8) 5_666 5_666 ?
S3 Sr1 S2 126.15(8) 5_666 5_656 ?
S3 Sr1 S2 70.34(8) 1_554 5_666 ?
S3 Sr1 S2 132.70(8) 7_564 5_666 ?
S3 Sr1 S3 124.65(6) 3_646 1_554 ?
S3 Sr1 S3 124.65(6) 5_666 7_564 ?
S3 Sr1 S3 89.22(7) 3_646 7_564 ?
S3 Sr1 S3 63.25(9) 7_564 1_554 ?
S3 Sr1 S3 67.44(9) 3_646 5_666 ?
S3 Sr1 S3 89.22(7) 5_666 1_554 ?
S3 Sr1 K1 139.50(7) 7_564 6_557 ?
S3 Sr1 K1 50.55(7) 5_666 6_557 ?
S3 Sr1 K1 50.55(7) 3_646 6_557 ?
S3 Sr1 K1 139.50(7) 1_554 6_557 ?
S1 Sr1 Sr1 120.02(5) . 5_655 ?
S1 Sr1 Sr1 120.02(5) . 5_665 ?
S1 Sr1 P1 103.05(10) . 1_554 ?
S1 Sr1 S2 82.04(7) . 5_656 ?
S1 Sr1 S2 82.04(7) . 5_666 ?
S1 Sr1 S2 69.00(10) . . ?
S1 Sr1 S3 142.02(6) . 3_646 ?
S1 Sr1 S3 86.21(8) . 7_564 ?
S1 Sr1 S3 142.02(6) . 5_666 ?
S1 Sr1 S3 86.21(8) . 1_554 ?
S1 Sr1 K1 121.20(11) . 6_557 ?
K1 Sr1 Sr1 95.68(6) 6_557 5_655 ?
K1 Sr1 Sr1 95.68(6) 6_557 5_665 ?
P1 P1 Sr1 0(10) 7_565 1_556 ?
P1 P1 S2 0(10) 7_565 . ?
P1 P1 S3 0(10) 7_565 . ?
P1 P1 S3 0(10) 7_565 7_565 ?
P1 P1 S1 0(10) 7_565 . ?
S2 P1 Sr1 80.12(15) . 1_556 ?
S3 P1 Sr1 63.08(12) . 1_556 ?
S3 P1 Sr1 63.08(12) 7_565 1_556 ?
S3 P1 S2 107.92(14) . . ?
S3 P1 S2 107.92(14) 7_565 . ?
S3 P1 S3 106.5(2) . 7_565 ?
S1 P1 Sr1 166.95(19) . 1_556 ?
S1 P1 S2 112.9(2) . . ?
S1 P1 S3 110.65(15) . 7_565 ?
S1 P1 S3 110.65(15) . . ?
Sr1 S2 Sr1 104.33(7) . 5_656 ?
Sr1 S2 Sr1 150.67(13) 5_666 5_656 ?
Sr1 S2 Sr1 104.33(7) . 5_666 ?
Sr1 S2 K1 94.59(7) 5_656 6_557 ?
Sr1 S2 K1 83.74(13) . 6_557 ?
Sr1 S2 K1 94.59(7) 5_666 6_557 ?
P1 S2 Sr1 87.42(7) 7_565 5_656 ?
P1 S2 Sr1 88.08(16) . . ?
P1 S2 Sr1 88.08(16) 7_565 . ?
P1 S2 Sr1 87.42(7) 7_565 5_666 ?
P1 S2 Sr1 87.42(7) . 5_656 ?
P1 S2 Sr1 87.42(7) . 5_666 ?
P1 S2 P1 0.00(4) 7_565 . ?
P1 S2 K1 171.8(2) 7_565 6_557 ?
P1 S2 K1 171.8(2) . 6_557 ?
Sr1 S3 Sr1 90.78(7) 5_666 1_556 ?
Sr1 S3 K1 175.52(9) 5_666 . ?
Sr1 S3 K1 173.38(12) 1_556 2_664 ?
Sr1 S3 K1 91.95(10) 1_556 . ?
Sr1 S3 K1 175.52(9) 5_666 7_565 ?
Sr1 S3 K1 85.00(9) 5_666 2_664 ?
Sr1 S3 K1 91.95(10) 1_556 7_565 ?
P1 S3 Sr1 81.22(12) 7_565 1_556 ?
P1 S3 Sr1 99.07(13) 7_565 5_666 ?
P1 S3 Sr1 99.07(13) . 5_666 ?
P1 S3 Sr1 81.22(12) . 1_556 ?
P1 S3 P1 0.00(19) 7_565 . ?
P1 S3 K1 84.87(13) . 7_565 ?
P1 S3 K1 94.40(14) . 2_664 ?
P1 S3 K1 84.87(13) . . ?
P1 S3 K1 84.87(13) 7_565 7_565 ?
P1 S3 K1 84.87(13) 7_565 . ?
P1 S3 K1 94.40(14) 7_565 2_664 ?
K1 S3 K1 92.60(8) . 2_664 ?
K1 S3 K1 92.60(8) 7_565 2_664 ?
K1 S3 K1 0.0 . 7_565 ?
Sr1 S1 K1 89.94(12) . 1_554 ?
Sr1 S1 K1 103.98(10) . 2_664 ?
Sr1 S1 K1 103.98(10) . 2_654 ?
P1 S1 Sr1 90.00(16) 7_565 . ?
P1 S1 Sr1 90.00(16) . . ?
P1 S1 P1 0.00(16) 7_565 . ?
P1 S1 K1 92.47(11) 7_565 2_654 ?
P1 S1 K1 179.9(2) 7_565 1_554 ?
P1 S1 K1 92.47(11) . 2_664 ?
P1 S1 K1 92.47(11) 7_565 2_664 ?
P1 S1 K1 179.9(2) . 1_554 ?
P1 S1 K1 92.47(11) . 2_654 ?
K1 S1 K1 151.59(19) 2_664 2_654 ?
K1 S1 K1 87.55(9) 2_654 1_554 ?
K1 S1 K1 87.55(9) 2_664 1_554 ?
Sr1 K1 Sr1 140.67(13) 6_657 1_556 ?
P1 K1 Sr1 172.28(16) 7_565 6_657 ?
P1 K1 Sr1 47.05(7) 7_565 1_556 ?
S2 K1 Sr1 175.27(16) 6_657 1_556 ?
S2 K1 Sr1 44.06(8) 6_657 6_657 ?
S2 K1 P1 128.21(18) 6_657 7_565 ?
S2 K1 S1 144.91(17) 6_657 1_556 ?
S3 K1 Sr1 104.10(12) 2_665 1_556 ?
S3 K1 Sr1 42.06(7) 7_565 1_556 ?
S3 K1 Sr1 42.06(7) . 1_556 ?
S3 K1 Sr1 44.46(6) 2_665 6_657 ?
S3 K1 Sr1 104.10(12) 8_756 1_556 ?
S3 K1 Sr1 44.46(6) 8_756 6_657 ?
S3 K1 Sr1 149.87(7) . 6_657 ?
S3 K1 Sr1 149.87(7) 7_565 6_657 ?
S3 K1 P1 32.71(6) 7_565 7_565 ?
S3 K1 P1 32.71(6) . 7_565 ?
S3 K1 P1 140.60(11) 8_756 7_565 ?
S3 K1 P1 140.60(11) 2_665 7_565 ?
S3 K1 S2 134.59(15) 7_565 6_657 ?
S3 K1 S2 79.96(11) 2_665 6_657 ?
S3 K1 S2 134.59(15) . 6_657 ?
S3 K1 S2 79.96(11) 8_756 6_657 ?
S3 K1 S3 143.79(18) 7_565 2_665 ?
S3 K1 S3 108.36(9) . 2_665 ?
S3 K1 S3 60.47(11) 2_665 8_756 ?
S3 K1 S3 58.48(10) 7_565 . ?
S3 K1 S3 143.79(18) . 8_756 ?
S3 K1 S3 108.36(9) 7_565 8_756 ?
S3 K1 S1 69.89(12) 8_756 1_556 ?
S3 K1 S1 129.42(12) . 2_655 ?
S3 K1 S1 71.81(8) 7_565 2_655 ?
S3 K1 S1 69.89(12) 2_665 1_556 ?
S3 K1 S1 71.82(8) . 2_665 ?
S3 K1 S1 59.07(8) 8_756 2_655 ?
S3 K1 S1 73.95(11) 7_565 1_556 ?
S3 K1 S1 117.53(13) 8_756 2_665 ?
S3 K1 S1 117.53(13) 2_665 2_655 ?
S3 K1 S1 73.95(11) . 1_556 ?
S3 K1 S1 129.42(12) 7_565 2_665 ?
S3 K1 S1 59.07(8) 2_665 2_665 ?
S1 K1 Sr1 80.68(8) 2_655 6_657 ?
S1 K1 Sr1 39.83(8) 1_556 1_556 ?
S1 K1 Sr1 80.68(8) 2_665 6_657 ?
S1 K1 Sr1 100.84(13) 1_556 6_657 ?
S1 K1 Sr1 104.01(9) 2_655 1_556 ?
S1 K1 Sr1 104.01(9) 2_665 1_556 ?
S1 K1 P1 86.88(12) 1_556 7_565 ?
S1 K1 P1 97.80(9) 2_655 7_565 ?
S1 K1 P1 97.80(9) 2_665 7_565 ?
S1 K1 S2 75.84(9) 2_655 6_657 ?
S1 K1 S2 75.84(9) 2_665 6_657 ?
S1 K1 S1 102.21(12) 2_655 1_556 ?
S1 K1 S1 151.59(19) 2_665 2_655 ?
S1 K1 S1 102.21(12) 2_665 1_556 ?
K1 K1 Sr1 0(10) 7_565 1_556 ?
K1 K1 Sr1 0(10) 7_565 6_657 ?
K1 K1 P1 0(10) 7_565 7_565 ?
K1 K1 S2 0(10) 7_565 6_657 ?
K1 K1 S3 0(10) 7_565 8_756 ?
K1 K1 S3 0(10) 7_565 2_665 ?
K1 K1 S3 0(10) 7_565 . ?
K1 K1 S3 0(10) 7_565 7_565 ?
K1 K1 S1 0(10) 7_565 1_556 ?
K1 K1 S1 0(10) 7_565 2_655 ?
K1 K1 S1 0(10) 7_565 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
