# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sr[sr6se][si12p20]
_database_code_depnum_ccdc_archive 'CCDC 2522064'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'P20 Se Si12 Sr7'
_chemical_formula_sum            'P20 Se Si12 Sr7'
_chemical_formula_weight         1648.78
_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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   15.5303(15)
_cell_length_b                   15.5303(15)
_cell_length_c                   15.5303(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3745.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1944
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.583
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    12.113
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9442
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.521
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                296
_reflns_number_total             375
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.157
_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)+(0.0293P)²+28.5020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Se1 Se 0.500000 1.000000 0.500000 0.0278(5) Uani 1 48 d S T P . .
Sr1 Sr 0.500000 0.78574(6) 0.500000 0.0367(3) Uani 1 8 d S T P . .
P1 P 0.67005(7) 0.67005(7) 0.500000 0.0273(4) Uani 1 4 d S T P . .
P2 P 0.66347(7) 0.83653(7) 0.66347(7) 0.0259(4) Uani 1 6 d S T P . .
Si1 Si 0.750000 0.750000 0.58762(9) 0.0252(4) Uani 1 4 d S T P . .
Sr2 Sr 0.500000 0.500000 0.500000 0.235(5) Uani 1 48 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
Se1 Sr1 3.3274(10) 177_666 ?
Se1 Sr1 3.3274(10) 97_676 ?
Se1 Sr1 3.3274(10) 81_455 ?
Se1 Sr1 3.3274(10) . ?
Se1 Sr1 3.3274(10) 125_666 ?
Se1 Sr1 3.3274(10) 29_554 ?
Sr1 Sr1 4.7057(14) 125_666 ?
Sr1 Sr1 4.7057(14) 177_666 ?
Sr1 P1 3.1942(7) 5 ?
Sr1 P1 3.1942(7) 103_556 ?
Sr1 P1 3.1942(7) 3_656 ?
Sr1 P1 3.1942(7) . ?
Sr1 P2 3.6759(13) 98_556 ?
Sr1 P2 3.6760(13) . ?
Sr1 P2 3.6759(13) 3_656 ?
Sr1 P2 3.6759(13) 100_655 ?
Sr1 Sr2 4.4377(10) . ?
P1 Si1 2.2214(15) 169_666 ?
P1 Si1 2.2214(14) . ?
P1 Sr2 3.7349(15) . ?
P2 Si1 2.2359(10) 35_566 ?
P2 Si1 2.2359(10) 5 ?
P2 Si1 2.2359(10) . ?
Si1 Si1 2.721(3) 169_666 ?

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 Se1 Sr1 180.0 177_666 81_455 ?
Sr1 Se1 Sr1 90.0 81_455 29_554 ?
Sr1 Se1 Sr1 90.0 177_666 125_666 ?
Sr1 Se1 Sr1 90.0 97_676 125_666 ?
Sr1 Se1 Sr1 90.0 97_676 29_554 ?
Sr1 Se1 Sr1 90.0 29_554 . ?
Sr1 Se1 Sr1 180.0 29_554 125_666 ?
Sr1 Se1 Sr1 90.0 177_666 97_676 ?
Sr1 Se1 Sr1 180.0 97_676 . ?
Sr1 Se1 Sr1 90.0 81_455 . ?
Sr1 Se1 Sr1 90.0 125_666 . ?
Sr1 Se1 Sr1 90.0 81_455 97_676 ?
Sr1 Se1 Sr1 90.0 177_666 . ?
Sr1 Se1 Sr1 90.0 81_455 125_666 ?
Sr1 Se1 Sr1 90.0 177_666 29_554 ?
Se1 Sr1 Sr1 45.0 . 177_666 ?
Se1 Sr1 Sr1 45.0 . 125_666 ?
Se1 Sr1 P2 77.61(3) . 3_656 ?
Se1 Sr1 P2 77.61(3) . 100_655 ?
Se1 Sr1 P2 77.61(3) . 98_556 ?
Se1 Sr1 P2 77.61(3) . . ?
Se1 Sr1 Sr2 180.0 . . ?
Sr1 Sr1 Sr1 60.0 125_666 177_666 ?
P1 Sr1 Se1 124.23(3) 103_556 . ?
P1 Sr1 Se1 124.23(3) . . ?
P1 Sr1 Se1 124.23(3) 5 . ?
P1 Sr1 Se1 124.23(3) 3_656 . ?
P1 Sr1 Sr1 79.23(3) 5 125_666 ?
P1 Sr1 Sr1 113.437(19) 5 177_666 ?
P1 Sr1 Sr1 113.437(19) . 125_666 ?
P1 Sr1 Sr1 79.23(3) . 177_666 ?
P1 Sr1 Sr1 169.23(3) 103_556 125_666 ?
P1 Sr1 Sr1 113.437(19) 103_556 177_666 ?
P1 Sr1 Sr1 113.437(18) 3_656 125_666 ?
P1 Sr1 Sr1 169.23(3) 3_656 177_666 ?
P1 Sr1 P1 71.56(3) 3_656 5 ?
P1 Sr1 P1 71.55(3) . 103_556 ?
P1 Sr1 P1 71.56(3) 103_556 3_656 ?
P1 Sr1 P1 111.54(6) 103_556 5 ?
P1 Sr1 P1 111.54(6) . 3_656 ?
P1 Sr1 P1 71.55(3) . 5 ?
P1 Sr1 P2 63.23(2) 5 . ?
P1 Sr1 P2 133.766(19) 103_556 100_655 ?
P1 Sr1 P2 133.766(19) . 100_655 ?
P1 Sr1 P2 133.766(19) 5 3_656 ?
P1 Sr1 P2 133.766(19) 5 98_556 ?
P1 Sr1 P2 133.766(19) . 3_656 ?
P1 Sr1 P2 63.23(2) 5 100_655 ?
P1 Sr1 P2 63.23(2) . . ?
P1 Sr1 P2 63.23(2) . 98_556 ?
P1 Sr1 P2 63.23(2) 3_656 100_655 ?
P1 Sr1 P2 133.766(19) 3_656 98_556 ?
P1 Sr1 P2 63.23(2) 103_556 98_556 ?
P1 Sr1 P2 63.23(2) 3_656 3_656 ?
P1 Sr1 P2 63.23(2) 103_556 3_656 ?
P1 Sr1 P2 133.765(19) 3_656 . ?
P1 Sr1 P2 133.765(19) 103_556 . ?
P1 Sr1 Sr2 55.77(3) . . ?
P1 Sr1 Sr2 55.77(3) 103_556 . ?
P1 Sr1 Sr2 55.77(3) 5 . ?
P1 Sr1 Sr2 55.77(3) 3_656 . ?
P2 Sr1 Sr1 109.67(2) 98_556 125_666 ?
P2 Sr1 Sr1 109.67(2) 3_656 125_666 ?
P2 Sr1 Sr1 50.203(19) 100_655 125_666 ?
P2 Sr1 Sr1 50.203(19) . 177_666 ?
P2 Sr1 Sr1 50.203(19) . 125_666 ?
P2 Sr1 Sr1 50.203(19) 98_556 177_666 ?
P2 Sr1 Sr1 109.67(2) 100_655 177_666 ?
P2 Sr1 Sr1 109.67(2) 3_656 177_666 ?
P2 Sr1 P2 87.362(11) 100_655 . ?
P2 Sr1 P2 87.361(11) 3_656 98_556 ?
P2 Sr1 P2 87.361(11) 3_656 100_655 ?
P2 Sr1 P2 155.22(5) 100_655 98_556 ?
P2 Sr1 P2 87.362(11) 98_556 . ?
P2 Sr1 P2 155.22(5) 3_656 . ?
P2 Sr1 Sr2 102.39(3) . . ?
P2 Sr1 Sr2 102.39(3) 98_556 . ?
P2 Sr1 Sr2 102.39(3) 100_655 . ?
P2 Sr1 Sr2 102.39(3) 3_656 . ?
Sr2 Sr1 Sr1 135.0 . 177_666 ?
Sr2 Sr1 Sr1 135.0 . 125_666 ?
Sr1 P1 Sr1 158.46(6) . 9 ?
Sr1 P1 Sr2 79.23(3) 9 . ?
Sr1 P1 Sr2 79.23(3) . . ?
Si1 P1 Sr1 98.49(2) 169_666 9 ?
Si1 P1 Sr1 98.50(2) . . ?
Si1 P1 Sr1 98.50(2) 169_666 . ?
Si1 P1 Sr1 98.49(2) . 9 ?
Si1 P1 Si1 75.55(8) 169_666 . ?
Si1 P1 Sr2 142.23(4) 169_666 . ?
Si1 P1 Sr2 142.23(4) . . ?
Sr1 P2 Sr1 79.59(4) 177_666 . ?
Sr1 P2 Sr1 79.59(4) 125_666 177_666 ?
Sr1 P2 Sr1 79.59(4) 125_666 . ?
Si1 P2 Sr1 85.54(3) 5 125_666 ?
Si1 P2 Sr1 85.54(3) 35_566 177_666 ?
Si1 P2 Sr1 85.54(3) . 177_666 ?
Si1 P2 Sr1 85.54(3) 5 . ?
Si1 P2 Sr1 160.59(7) . 125_666 ?
Si1 P2 Sr1 85.54(3) 35_566 125_666 ?
Si1 P2 Sr1 160.59(8) 5 177_666 ?
Si1 P2 Sr1 85.54(3) . . ?
Si1 P2 Sr1 160.59(7) 35_566 . ?
Si1 P2 Si1 105.79(6) . 5 ?
Si1 P2 Si1 105.79(6) 35_566 5 ?
Si1 P2 Si1 105.79(6) . 35_566 ?
P1 Si1 P1 104.45(8) 169_666 . ?
P1 Si1 P2 108.83(3) . . ?
P1 Si1 P2 108.83(3) 169_666 74_665 ?
P1 Si1 P2 108.83(3) 169_666 . ?
P1 Si1 P2 108.83(3) . 74_665 ?
P1 Si1 Si1 52.22(4) 169_666 169_666 ?
P1 Si1 Si1 52.23(4) . 169_666 ?
P2 Si1 P2 116.41(11) . 74_665 ?
P2 Si1 Si1 121.79(6) . 169_666 ?
P2 Si1 Si1 121.79(6) 74_665 169_666 ?
P1 Sr2 P1 120.0 105_666 7_665 ?
P1 Sr2 P1 120.0 9 97_666 ?
P1 Sr2 P1 120.0 5 11_566 ?
P1 Sr2 P1 90.0 101_666 7_665 ?
P1 Sr2 P1 90.0 105_666 107_655 ?
P1 Sr2 P1 120.0 . 105_666 ?
P1 Sr2 P1 180.0 . 97_666 ?
P1 Sr2 P1 120.0 107_655 103_556 ?
P1 Sr2 P1 120.0 5 97_666 ?
P1 Sr2 P1 90.0 . 3_656 ?
P1 Sr2 P1 90.0 9 11_566 ?
P1 Sr2 P1 60.0 . 9 ?
P1 Sr2 P1 180.00(2) 101_666 5 ?
P1 Sr2 P1 180.0 105_666 9 ?
P1 Sr2 P1 60.0 105_666 97_666 ?
P1 Sr2 P1 120.0 . 101_666 ?
P1 Sr2 P1 60.0 101_666 97_666 ?
P1 Sr2 P1 60.0 105_666 101_666 ?
P1 Sr2 P1 120.0 . 107_655 ?
P1 Sr2 P1 120.0 9 101_666 ?
P1 Sr2 P1 60.0 11_566 99_565 ?
P1 Sr2 P1 60.0 . 5 ?
P1 Sr2 P1 180.0 3_656 99_565 ?
P1 Sr2 P1 120.0 105_666 5 ?
P1 Sr2 P1 60.0 9 5 ?
P1 Sr2 P1 180.0 107_655 11_566 ?
P1 Sr2 P1 60.0 . 103_556 ?
P1 Sr2 P1 60.0 105_666 103_556 ?
P1 Sr2 P1 120.0 97_666 103_556 ?
P1 Sr2 P1 90.0 101_666 103_556 ?
P1 Sr2 P1 60.0 101_666 11_566 ?
P1 Sr2 P1 90.0 9 107_655 ?
P1 Sr2 P1 120.0 9 103_556 ?
P1 Sr2 P1 60.0 11_566 103_556 ?
P1 Sr2 P1 60.0 97_666 107_655 ?
P1 Sr2 P1 60.0 105_666 3_656 ?
P1 Sr2 P1 60.0 99_565 7_665 ?
P1 Sr2 P1 120.0 101_666 3_656 ?
P1 Sr2 P1 60.0 97_666 7_665 ?
P1 Sr2 P1 90.0 97_666 3_656 ?
P1 Sr2 P1 120.0 9 3_656 ?
P1 Sr2 P1 120.0 11_566 3_656 ?
P1 Sr2 P1 120.0 101_666 107_655 ?
P1 Sr2 P1 90.0 . 99_565 ?
P1 Sr2 P1 120.0 3_656 7_665 ?
P1 Sr2 P1 60.0 9 99_565 ?
P1 Sr2 P1 90.0 105_666 11_566 ?
P1 Sr2 P1 120.0 5 99_565 ?
P1 Sr2 P1 60.0 107_655 3_656 ?
P1 Sr2 P1 120.0 107_655 99_565 ?
P1 Sr2 P1 120.0 97_666 11_566 ?
P1 Sr2 P1 120.0 103_556 99_565 ?
P1 Sr2 P1 60.0 103_556 3_656 ?
P1 Sr2 P1 120.0 . 7_665 ?
P1 Sr2 P1 120.0 11_566 7_665 ?
P1 Sr2 P1 60.0 9 7_665 ?
P1 Sr2 P1 120.0 105_666 99_565 ?
P1 Sr2 P1 90.0 5 7_665 ?
P1 Sr2 P1 90.0 5 103_556 ?
P1 Sr2 P1 60.0 107_655 7_665 ?
P1 Sr2 P1 60.0 101_666 99_565 ?
P1 Sr2 P1 180.0 103_556 7_665 ?
P1 Sr2 P1 60.0 5 107_655 ?
P1 Sr2 P1 60.0 5 3_656 ?
P1 Sr2 P1 90.0 97_666 99_565 ?
P1 Sr2 P1 60.0 . 11_566 ?

_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_ba[ba2sr4se][si12p20]
_database_code_depnum_ccdc_archive 'CCDC 2522058'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba3 P20 Se Si12 Sr4'
_chemical_formula_sum            'Ba3 P20 Se Si12 Sr4'
_chemical_formula_weight         1797.94
_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
Ba Ba -0.3244 2.2819 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'x, y+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'x, -y+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'-x, y+1/2, -z+1/2'
'z, -y+1/2, -x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'-x+1/2, y, -z+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, y+1/2, z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'x+1/2, -y+1/2, -z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'-x+1/2, y+1/2, -z'
'z+1/2, -y+1/2, -x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   15.5813(5)
_cell_length_b                   15.5813(5)
_cell_length_c                   15.5813(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3782.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    157
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      31.4265
_cell_measurement_theta_min      4.5255
_shelx_estimated_absorpt_T_max   0.381
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    10.868
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.12
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2800
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-1I CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                462
_reflns_number_total             480
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.182
_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)+(0.0133P)²+18.1071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0402
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(9)
 0.48(9)
2. Shared sites
{Sr1, Ba1}
3. Uiso/Uaniso restraints and constraints
Uanis(Sr1) = Uanis(Ba1)
4. Others
 Fixed Sof: Sr1(0.166667) Ba1(0.083333)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Se1 Se 0.500000 0.000000 0.500000 0.0192(4) Uani 1 24 d S T P . .
Sr1 Sr 0.500000 0.21091(3) 0.500000 0.0181(2) Uani 0.6667 4 d S T P . 1
Ba2 Ba 0.500000 0.500000 0.500000 0.0515(4) Uani 1 24 d S T P . .
P2 P 0.3378(3) 0.1622(3) 0.3378(3) 0.0099(17) Uani 1 6 d S T P . .
P1 P 0.32978(5) 0.32978(5) 0.4998(4) 0.0117(3) Uani 1 2 d S T P . .
Si2 Si 0.250000 0.250000 0.5879(5) 0.0113(17) Uani 1 4 d S T P . .
P3 P 0.3353(3) 0.1647(3) 0.6647(3) 0.0091(18) Uani 1 6 d S T P . .
Si1 Si 0.250000 0.250000 0.4126(5) 0.0071(16) Uani 1 4 d S T P . .
Ba1 Ba 0.500000 0.21091(3) 0.500000 0.0181(2) Uani 0.3333 4 d S T P . 2


_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
Se1 Sr1 3.2863(5) 31_655 ?
Se1 Sr1 3.2863(5) 76_546 ?
Se1 Sr1 3.2863(5) . ?
Se1 Sr1 3.2863(5) 3_655 ?
Se1 Sr1 3.2863(5) 74_556 ?
Se1 Sr1 3.2863(5) 29_645 ?
Se1 Ba1 3.2863(5) . ?
Sr1 Sr1 4.6476(7) 76_546 ?
Sr1 Sr1 4.6476(7) 29_645 ?
Sr1 Ba2 4.5043(5) . ?
Sr1 P2 3.654(5) . ?
Sr1 P2 3.654(5) 74_556 ?
Sr1 P1 3.2349(4) 11 ?
Sr1 P1 3.2349(4) 4_656 ?
Sr1 P1 3.2349(4) . ?
Sr1 P1 3.2349(4) 17_656 ?
Sr1 P3 3.700(5) 74_556 ?
Sr1 P3 3.700(5) . ?
Ba2 P1 3.7507(11) 3_665 ?
Ba2 P1 3.7507(11) 10_566 ?
Ba2 P1 3.7507(11) 18_566 ?
Ba2 P1 3.7507(11) 12 ?
Ba2 P1 3.7507(11) 7_665 ?
Ba2 P1 3.7507(11) 2_566 ?
Ba2 P1 3.7507(11) 4_656 ?
Ba2 P1 3.7507(11) 11 ?
Ba2 P1 3.7507(11) 17_656 ?
Ba2 P1 3.7507(11) . ?
Ba2 P1 3.7507(11) 5_656 ?
Ba2 P1 3.7507(11) 8_665 ?
P2 Si1 2.258(5) . ?
P2 Si1 2.259(5) 34 ?
P2 Si1 2.259(5) 79 ?
P2 Ba1 3.654(5) . ?
P1 Si2 2.230(5) . ?
P1 Si1 2.222(5) . ?
P1 Ba1 3.2349(4) . ?
Si2 P3 2.229(5) 75 ?
Si2 P3 2.229(5) . ?
Si2 Si1 2.731(2) . ?
P3 Ba1 3.700(5) . ?

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 Se1 Sr1 180.0 31_655 29_645 ?
Sr1 Se1 Sr1 90.0 31_655 . ?
Sr1 Se1 Sr1 90.0 31_655 3_655 ?
Sr1 Se1 Sr1 90.0 76_546 3_655 ?
Sr1 Se1 Sr1 180.0 76_546 74_556 ?
Sr1 Se1 Sr1 90.0 74_556 . ?
Sr1 Se1 Sr1 90.0 31_655 74_556 ?
Sr1 Se1 Sr1 90.0 31_655 76_546 ?
Sr1 Se1 Sr1 90.0 76_546 . ?
Sr1 Se1 Sr1 90.0 29_645 . ?
Sr1 Se1 Sr1 180.0 3_655 . ?
Sr1 Se1 Sr1 90.0 29_645 76_546 ?
Sr1 Se1 Sr1 90.0 74_556 3_655 ?
Sr1 Se1 Sr1 90.0 29_645 3_655 ?
Sr1 Se1 Sr1 90.0 29_645 74_556 ?
Se1 Sr1 Sr1 45.0 . 29_645 ?
Se1 Sr1 Sr1 45.0 . 76_546 ?
Se1 Sr1 Ba2 180.0 . . ?
Se1 Sr1 P2 78.01(9) . . ?
Se1 Sr1 P2 78.01(9) . 74_556 ?
Se1 Sr1 P3 78.77(8) . . ?
Se1 Sr1 P3 78.77(8) . 74_556 ?
Sr1 Sr1 Sr1 60.0 29_645 76_546 ?
Ba2 Sr1 Sr1 135.0 . 76_546 ?
Ba2 Sr1 Sr1 135.0 . 29_645 ?
P2 Sr1 Sr1 50.51(7) . 76_546 ?
P2 Sr1 Sr1 110.01(8) 74_556 29_645 ?
P2 Sr1 Sr1 50.51(7) . 29_645 ?
P2 Sr1 Sr1 110.01(8) 74_556 76_546 ?
P2 Sr1 Ba2 101.99(9) . . ?
P2 Sr1 Ba2 101.99(9) 74_556 . ?
P2 Sr1 P2 156.02(18) 74_556 . ?
P2 Sr1 P3 87.682(9) . . ?
P2 Sr1 P3 87.682(9) 74_556 74_556 ?
P2 Sr1 P3 87.682(9) 74_556 . ?
P2 Sr1 P3 87.682(9) . 74_556 ?
P1 Sr1 Se1 124.93(2) 17_656 . ?
P1 Sr1 Se1 124.93(2) . . ?
P1 Sr1 Se1 124.93(2) 11 . ?
P1 Sr1 Se1 124.93(2) 4_656 . ?
P1 Sr1 Sr1 79.93(2) 11 29_645 ?
P1 Sr1 Sr1 113.85(9) . 29_645 ?
P1 Sr1 Sr1 113.85(9) 11 76_546 ?
P1 Sr1 Sr1 169.930(19) 17_656 29_645 ?
P1 Sr1 Sr1 79.93(2) . 76_546 ?
P1 Sr1 Sr1 113.92(10) 4_656 29_645 ?
P1 Sr1 Sr1 113.92(10) 17_656 76_546 ?
P1 Sr1 Sr1 169.930(19) 4_656 76_546 ?
P1 Sr1 Ba2 55.07(2) 17_656 . ?
P1 Sr1 Ba2 55.07(2) . . ?
P1 Sr1 Ba2 55.07(2) 4_656 . ?
P1 Sr1 Ba2 55.07(2) 11 . ?
P1 Sr1 P2 63.34(12) 4_656 74_556 ?
P1 Sr1 P2 133.36(12) . 74_556 ?
P1 Sr1 P2 63.34(12) 17_656 74_556 ?
P1 Sr1 P2 133.36(12) 4_656 . ?
P1 Sr1 P2 133.36(12) 17_656 . ?
P1 Sr1 P2 133.36(12) 11 74_556 ?
P1 Sr1 P2 63.34(12) . . ?
P1 Sr1 P2 63.34(12) 11 . ?
P1 Sr1 P1 110.14(4) 4_656 . ?
P1 Sr1 P1 70.8(2) 17_656 4_656 ?
P1 Sr1 P1 70.8(2) 11 . ?
P1 Sr1 P1 110.14(4) 17_656 11 ?
P1 Sr1 P1 70.9(2) 4_656 11 ?
P1 Sr1 P1 70.9(2) 17_656 . ?
P1 Sr1 P3 132.81(11) . 74_556 ?
P1 Sr1 P3 132.81(11) 4_656 . ?
P1 Sr1 P3 62.83(12) 4_656 74_556 ?
P1 Sr1 P3 62.83(12) 17_656 . ?
P1 Sr1 P3 62.83(12) 11 74_556 ?
P1 Sr1 P3 132.81(11) 17_656 74_556 ?
P1 Sr1 P3 132.81(11) 11 . ?
P1 Sr1 P3 62.83(12) . . ?
P3 Sr1 Sr1 110.65(6) 74_556 76_546 ?
P3 Sr1 Sr1 51.09(6) . 76_546 ?
P3 Sr1 Sr1 51.09(6) 74_556 29_645 ?
P3 Sr1 Sr1 110.66(6) . 29_645 ?
P3 Sr1 Ba2 101.23(8) 74_556 . ?
P3 Sr1 Ba2 101.23(8) . . ?
P3 Sr1 P3 157.54(15) 74_556 . ?
P1 Ba2 P1 59.94(17) 17_656 4_656 ?
P1 Ba2 P1 59.94(17) 10_566 2_566 ?
P1 Ba2 P1 60.06(17) 11 4_656 ?
P1 Ba2 P1 59.94(17) 10_566 18_566 ?
P1 Ba2 P1 120.0 17_656 2_566 ?
P1 Ba2 P1 120.000(1) 10_566 7_665 ?
P1 Ba2 P1 120.0 17_656 7_665 ?
P1 Ba2 P1 90.000(1) 12 18_566 ?
P1 Ba2 P1 90.000(1) 2_566 . ?
P1 Ba2 P1 120.0 3_665 18_566 ?
P1 Ba2 P1 90.0 10_566 8_665 ?
P1 Ba2 P1 59.94(17) 3_665 7_665 ?
P1 Ba2 P1 179.9(2) 18_566 7_665 ?
P1 Ba2 P1 60.06(17) 12 2_566 ?
P1 Ba2 P1 120.0 3_665 17_656 ?
P1 Ba2 P1 90.0 3_665 2_566 ?
P1 Ba2 P1 59.94(17) 8_665 7_665 ?
P1 Ba2 P1 120.0 7_665 2_566 ?
P1 Ba2 P1 179.9(2) 17_656 8_665 ?
P1 Ba2 P1 59.94(17) 5_656 4_656 ?
P1 Ba2 P1 120.0 11 2_566 ?
P1 Ba2 P1 60.06(17) 5_656 3_665 ?
P1 Ba2 P1 90.0 10_566 17_656 ?
P1 Ba2 P1 120.0 11 18_566 ?
P1 Ba2 P1 120.0 5_656 2_566 ?
P1 Ba2 P1 90.000(1) 5_656 18_566 ?
P1 Ba2 P1 60.06(17) 12 8_665 ?
P1 Ba2 P1 120.0 12 17_656 ?
P1 Ba2 P1 59.94(17) 18_566 2_566 ?
P1 Ba2 P1 120.0 8_665 . ?
P1 Ba2 P1 59.94(17) 3_665 8_665 ?
P1 Ba2 P1 60.06(17) 8_665 2_566 ?
P1 Ba2 P1 90.000(1) 5_656 7_665 ?
P1 Ba2 P1 59.94(17) 12 11 ?
P1 Ba2 P1 60.06(17) 11 7_665 ?
P1 Ba2 P1 120.0 12 10_566 ?
P1 Ba2 P1 120.0 12 4_656 ?
P1 Ba2 P1 179.9(2) 11 10_566 ?
P1 Ba2 P1 90.000(1) 11 17_656 ?
P1 Ba2 P1 179.9(2) 12 5_656 ?
P1 Ba2 P1 120.0 10_566 4_656 ?
P1 Ba2 P1 120.0 11 5_656 ?
P1 Ba2 P1 59.94(17) 5_656 17_656 ?
P1 Ba2 P1 60.06(17) 10_566 5_656 ?
P1 Ba2 P1 90.000(1) 3_665 4_656 ?
P1 Ba2 P1 120.0 12 3_665 ?
P1 Ba2 P1 60.06(17) 18_566 17_656 ?
P1 Ba2 P1 120.0 11 3_665 ?
P1 Ba2 P1 120.0 8_665 4_656 ?
P1 Ba2 P1 60.06(17) 7_665 4_656 ?
P1 Ba2 P1 90.0 11 8_665 ?
P1 Ba2 P1 59.94(17) 12 . ?
P1 Ba2 P1 179.9(2) 2_566 4_656 ?
P1 Ba2 P1 120.0 10_566 . ?
P1 Ba2 P1 120.0 5_656 8_665 ?
P1 Ba2 P1 179.9(2) 3_665 . ?
P1 Ba2 P1 59.94(17) 11 . ?
P1 Ba2 P1 60.06(17) 17_656 . ?
P1 Ba2 P1 120.0 18_566 8_665 ?
P1 Ba2 P1 120.0 7_665 . ?
P1 Ba2 P1 120.0 5_656 . ?
P1 Ba2 P1 90.000(1) 4_656 . ?
P1 Ba2 P1 90.0 12 7_665 ?
P1 Ba2 P1 120.0 18_566 4_656 ?
P1 Ba2 P1 60.06(17) 18_566 . ?
P1 Ba2 P1 60.06(17) 10_566 3_665 ?
Sr1 P2 Sr1 78.98(14) . 29_645 ?
Sr1 P2 Sr1 78.98(14) 76_546 29_645 ?
Sr1 P2 Sr1 78.98(14) . 76_546 ?
Si1 P2 Sr1 86.34(15) 34 . ?
Si1 P2 Sr1 86.34(15) . 76_546 ?
Si1 P2 Sr1 86.34(15) 79 76_546 ?
Si1 P2 Sr1 86.34(15) 34 29_645 ?
Si1 P2 Sr1 160.9(3) 79 . ?
Si1 P2 Sr1 160.9(3) 34 76_546 ?
Si1 P2 Sr1 86.34(15) . . ?
Si1 P2 Sr1 86.34(15) 79 29_645 ?
Si1 P2 Sr1 160.9(3) . 29_645 ?
Si1 P2 Si1 105.0(3) . 79 ?
Si1 P2 Si1 105.0(3) 79 34 ?
Si1 P2 Si1 105.0(3) . 34 ?
Si1 P2 Ba1 86.34(15) 34 . ?
Si1 P2 Ba1 86.34(15) . . ?
Si1 P2 Ba1 160.9(3) 79 . ?
Ba1 P2 Sr1 78.98(14) . 76_546 ?
Ba1 P2 Sr1 78.98(14) . 29_645 ?
Sr1 P1 Sr1 159.86(4) . 2_566 ?
Sr1 P1 Ba2 79.93(2) . . ?
Sr1 P1 Ba2 79.93(2) 2_566 . ?
Si2 P1 Sr1 97.90(9) . 2_566 ?
Si2 P1 Sr1 97.90(9) . . ?
Si2 P1 Ba2 142.0(2) . . ?
Si2 P1 Ba1 97.90(9) . . ?
Si1 P1 Sr1 97.98(8) . 2_566 ?
Si1 P1 Sr1 97.98(8) . . ?
Si1 P1 Ba2 142.3(2) . . ?
Si1 P1 Si2 75.68(6) . . ?
Si1 P1 Ba1 97.98(8) . . ?
Ba1 P1 Sr1 159.86(4) . 2_566 ?
Ba1 P1 Ba2 79.93(2) . . ?
P1 Si2 P1 104.1(3) . 75 ?
P1 Si2 Si1 52.04(16) . . ?
P1 Si2 Si1 52.04(16) 75 . ?
P3 Si2 P1 109.29(10) . 75 ?
P3 Si2 P1 109.29(10) 75 . ?
P3 Si2 P1 109.29(10) 75 75 ?
P3 Si2 P1 109.29(10) . . ?
P3 Si2 P3 115.0(4) . 75 ?
P3 Si2 Si1 122.5(2) 75 . ?
P3 Si2 Si1 122.5(2) . . ?
Sr1 P3 Sr1 77.82(12) 76_546 31_655 ?
Sr1 P3 Sr1 77.82(12) 76_546 . ?
Sr1 P3 Sr1 77.82(12) 31_655 . ?
Si2 P3 Sr1 158.8(3) . 31_655 ?
Si2 P3 Sr1 85.71(14) 32_655 . ?
Si2 P3 Sr1 85.71(14) . . ?
Si2 P3 Sr1 85.71(14) . 76_546 ?
Si2 P3 Sr1 158.8(3) 32_655 76_546 ?
Si2 P3 Sr1 85.71(14) 32_655 31_655 ?
Si2 P3 Sr1 85.71(14) 77_546 31_655 ?
Si2 P3 Sr1 158.8(3) 77_546 . ?
Si2 P3 Sr1 85.71(14) 77_546 76_546 ?
Si2 P3 Si2 106.5(2) 77_546 . ?
Si2 P3 Si2 106.5(2) 32_655 . ?
Si2 P3 Si2 106.5(2) 32_655 77_546 ?
Si2 P3 Ba1 158.8(3) 77_546 . ?
Si2 P3 Ba1 85.71(14) . . ?
Si2 P3 Ba1 85.71(14) 32_655 . ?
P2 Si1 P2 117.9(5) . 75 ?
P2 Si1 Si2 121.1(2) . . ?
P2 Si1 Si2 121.1(2) 75 . ?
P1 Si1 P2 108.40(12) . 75 ?
P1 Si1 P2 108.40(12) 75 75 ?
P1 Si1 P2 108.40(12) . . ?
P1 Si1 P2 108.40(12) 75 . ?
P1 Si1 P1 104.6(3) . 75 ?
P1 Si1 Si2 52.28(16) 75 . ?
P1 Si1 Si2 52.28(16) . . ?
Se1 Ba1 Ba2 180.0 . . ?
Se1 Ba1 P2 78.01(9) . . ?
Se1 Ba1 P2 78.01(9) . 74_556 ?
Se1 Ba1 P3 78.77(8) . 74_556 ?
Se1 Ba1 P3 78.77(8) . . ?
P2 Ba1 Ba2 101.99(9) . . ?
P2 Ba1 Ba2 101.99(9) 74_556 . ?
P2 Ba1 P2 156.02(18) 74_556 . ?
P2 Ba1 P3 87.682(9) 74_556 . ?
P2 Ba1 P3 87.682(9) 74_556 74_556 ?
P2 Ba1 P3 87.682(9) . 74_556 ?
P2 Ba1 P3 87.682(9) . . ?
P1 Ba1 Se1 124.93(2) 4_656 . ?
P1 Ba1 Se1 124.93(2) 17_656 . ?
P1 Ba1 Se1 124.93(2) 11 . ?
P1 Ba1 Se1 124.93(2) . . ?
P1 Ba1 Ba2 55.07(2) 4_656 . ?
P1 Ba1 Ba2 55.07(2) 17_656 . ?
P1 Ba1 Ba2 55.07(2) . . ?
P1 Ba1 Ba2 55.07(2) 11 . ?
P1 Ba1 P2 133.36(12) 17_656 . ?
P1 Ba1 P2 133.36(12) 11 74_556 ?
P1 Ba1 P2 133.36(12) 4_656 . ?
P1 Ba1 P2 133.36(12) . 74_556 ?
P1 Ba1 P2 63.34(12) 17_656 74_556 ?
P1 Ba1 P2 63.34(12) 11 . ?
P1 Ba1 P2 63.34(12) 4_656 74_556 ?
P1 Ba1 P2 63.34(12) . . ?
P1 Ba1 P1 70.9(2) 17_656 . ?
P1 Ba1 P1 70.9(2) 4_656 11 ?
P1 Ba1 P1 70.8(2) 17_656 4_656 ?
P1 Ba1 P1 110.14(4) 4_656 . ?
P1 Ba1 P1 70.8(2) 11 . ?
P1 Ba1 P1 110.14(4) 17_656 11 ?
P1 Ba1 P3 62.83(12) 11 74_556 ?
P1 Ba1 P3 62.83(12) 4_656 74_556 ?
P1 Ba1 P3 132.81(11) 11 . ?
P1 Ba1 P3 132.81(11) . 74_556 ?
P1 Ba1 P3 132.81(11) 4_656 . ?
P1 Ba1 P3 62.83(12) . . ?
P1 Ba1 P3 132.81(11) 17_656 74_556 ?
P1 Ba1 P3 62.83(12) 17_656 . ?
P3 Ba1 Ba2 101.23(8) . . ?
P3 Ba1 Ba2 101.23(8) 74_556 . ?
P3 Ba1 P3 157.54(15) 74_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(9)
2 0.48(9)

####################################################################### 
# 
# 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_ba[ba6s][si12p20]
_database_code_depnum_ccdc_archive 'CCDC 2522060'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 P20 S Si12, Ba'
_chemical_formula_sum            'Ba7 P20 S Si12'
_chemical_formula_weight         1949.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   15.701
_cell_length_b                   15.701
_cell_length_c                   15.701
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3871.0
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5523
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.492
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    8.267
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.7873.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8782
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.312
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.978
_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                263
_reflns_number_total             265
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0110
_refine_ls_restrained_S_all      1.191
_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)+20.0987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0228
_refine_ls_wR_factor_ref         0.0228
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ba1 Ba 0.20640(2) 0.500000 0.500000 0.01396(11) Uani 1 8 d S T P . .
P1 P 0.32898(3) 0.32898(3) 0.500000 0.01117(17) Uani 1 4 d S T P . .
P2 P 0.16436(3) 0.33564(3) 0.33564(3) 0.0095(2) Uani 1 6 d S T P . .
S1 S 0.000000 0.500000 0.500000 0.0121(5) Uani 1 48 d S T P . .
Si1 Si 0.250000 0.250000 0.41242(5) 0.00917(17) Uani 1 4 d S T P . .
Ba2 Ba 0.500000 0.500000 0.500000 0.0708(4) Uani 1 48 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
Ba1 Ba1 4.5830(4) 57_455 ?
Ba1 Ba1 4.5830(4) 153_565 ?
Ba1 Ba1 4.5830(4) 173_556 ?
Ba1 P1 3.3038(2) 99_565 ?
Ba1 P1 3.3038(2) 9 ?
Ba1 P1 3.3038(2) . ?
Ba1 P1 3.3038(2) 11_566 ?
Ba1 P2 3.7088(7) 4_566 ?
Ba1 P2 3.7088(7) 98_556 ?
Ba1 P2 3.7088(7) . ?
Ba1 P2 3.7088(7) 99_565 ?
Ba1 S1 3.2407(3) . ?
P1 Si1 2.2286(8) 169_556 ?
P1 Si1 2.2286(8) . ?
P2 Si1 2.2517(5) . ?
P2 Si1 2.2517(5) 79 ?
P2 Si1 2.2517(5) 9 ?
Si1 Si1 2.7501(15) 169_556 ?

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
Ba1 Ba1 Ba1 60.0 173_556 57_455 ?
Ba1 Ba1 Ba1 60.0 153_565 173_556 ?
Ba1 Ba1 Ba1 90.0 153_565 57_455 ?
P1 Ba1 Ba1 80.633(14) . 173_556 ?
P1 Ba1 Ba1 80.633(14) 9 153_565 ?
P1 Ba1 Ba1 114.328(9) 11_566 173_556 ?
P1 Ba1 Ba1 170.633(14) 9 57_455 ?
P1 Ba1 Ba1 114.328(9) 99_565 57_455 ?
P1 Ba1 Ba1 114.328(9) . 153_565 ?
P1 Ba1 Ba1 114.328(9) . 57_455 ?
P1 Ba1 Ba1 170.633(14) 99_565 173_556 ?
P1 Ba1 Ba1 114.328(9) 99_565 153_565 ?
P1 Ba1 Ba1 170.633(14) 11_566 153_565 ?
P1 Ba1 Ba1 114.328(9) 9 173_556 ?
P1 Ba1 Ba1 80.633(14) 11_566 57_455 ?
P1 Ba1 P1 70.159(14) 11_566 99_565 ?
P1 Ba1 P1 70.159(14) 99_565 9 ?
P1 Ba1 P1 108.73(3) 11_566 9 ?
P1 Ba1 P1 70.159(14) 11_566 . ?
P1 Ba1 P1 108.73(3) 99_565 . ?
P1 Ba1 P1 70.159(14) . 9 ?
P1 Ba1 P2 132.007(9) 9 98_556 ?
P1 Ba1 P2 62.493(11) 99_565 4_566 ?
P1 Ba1 P2 132.007(9) . 99_565 ?
P1 Ba1 P2 62.493(11) 9 . ?
P1 Ba1 P2 62.493(11) 99_565 99_565 ?
P1 Ba1 P2 132.007(9) 99_565 98_556 ?
P1 Ba1 P2 132.007(9) 11_566 99_565 ?
P1 Ba1 P2 62.493(11) . . ?
P1 Ba1 P2 132.007(9) 11_566 . ?
P1 Ba1 P2 62.493(11) 9 99_565 ?
P1 Ba1 P2 132.007(9) 9 4_566 ?
P1 Ba1 P2 132.007(9) 99_565 . ?
P1 Ba1 P2 62.493(11) . 98_556 ?
P1 Ba1 P2 62.493(11) 11_566 4_566 ?
P1 Ba1 P2 62.493(11) 11_566 98_556 ?
P1 Ba1 P2 132.007(9) . 4_566 ?
P2 Ba1 Ba1 51.840(9) 98_556 173_556 ?
P2 Ba1 Ba1 51.840(9) . 173_556 ?
P2 Ba1 Ba1 51.840(8) . 153_565 ?
P2 Ba1 Ba1 111.479(9) 99_565 173_556 ?
P2 Ba1 Ba1 111.480(9) . 57_455 ?
P2 Ba1 Ba1 111.480(9) 99_565 57_455 ?
P2 Ba1 Ba1 111.480(9) 4_566 173_556 ?
P2 Ba1 Ba1 51.840(8) 98_556 57_455 ?
P2 Ba1 Ba1 111.479(9) 98_556 153_565 ?
P2 Ba1 Ba1 51.840(9) 99_565 153_565 ?
P2 Ba1 Ba1 111.480(9) 4_566 153_565 ?
P2 Ba1 Ba1 51.840(9) 4_566 57_455 ?
P2 Ba1 P2 88.185(4) . 98_556 ?
P2 Ba1 P2 159.50(2) . 4_566 ?
P2 Ba1 P2 88.185(4) 4_566 98_556 ?
P2 Ba1 P2 159.50(2) 99_565 98_556 ?
P2 Ba1 P2 88.185(4) 4_566 99_565 ?
P2 Ba1 P2 88.185(4) . 99_565 ?
S1 Ba1 Ba1 45.0 . 57_455 ?
S1 Ba1 Ba1 45.0 . 153_565 ?
S1 Ba1 Ba1 45.0 . 173_556 ?
S1 Ba1 P1 125.633(14) . 11_566 ?
S1 Ba1 P1 125.633(14) . . ?
S1 Ba1 P1 125.633(14) . 99_565 ?
S1 Ba1 P1 125.633(14) . 9 ?
S1 Ba1 P2 79.748(11) . 4_566 ?
S1 Ba1 P2 79.748(11) . . ?
S1 Ba1 P2 79.748(11) . 98_556 ?
S1 Ba1 P2 79.748(11) . 99_565 ?
Ba1 P1 Ba1 161.27(3) . 5 ?
Si1 P1 Ba1 97.358(10) . 5 ?
Si1 P1 Ba1 97.359(10) 169_556 . ?
Si1 P1 Ba1 97.359(10) 169_556 5 ?
Si1 P1 Ba1 97.359(10) . . ?
Si1 P1 Si1 76.19(4) 169_556 . ?
Ba1 P2 Ba1 76.320(17) 173_556 153_565 ?
Ba1 P2 Ba1 76.320(17) 173_556 . ?
Ba1 P2 Ba1 76.320(17) 153_565 . ?
Si1 P2 Ba1 157.88(4) 9 173_556 ?
Si1 P2 Ba1 86.371(17) . 173_556 ?
Si1 P2 Ba1 86.371(17) 79 173_556 ?
Si1 P2 Ba1 86.371(17) 79 153_565 ?
Si1 P2 Ba1 157.88(4) . 153_565 ?
Si1 P2 Ba1 86.371(17) 9 . ?
Si1 P2 Ba1 86.371(17) . . ?
Si1 P2 Ba1 157.88(4) 79 . ?
Si1 P2 Ba1 86.371(17) 9 153_565 ?
Si1 P2 Si1 106.43(3) . 9 ?
Si1 P2 Si1 106.43(3) . 79 ?
Si1 P2 Si1 106.43(3) 79 9 ?
Ba1 S1 Ba1 90.0 153_565 . ?
Ba1 S1 Ba1 90.0 57_455 . ?
Ba1 S1 Ba1 90.0 57_455 173_556 ?
Ba1 S1 Ba1 180.0 97_566 . ?
Ba1 S1 Ba1 90.0 153_565 97_566 ?
Ba1 S1 Ba1 90.0 173_556 . ?
Ba1 S1 Ba1 180.0 153_565 57_455 ?
Ba1 S1 Ba1 90.0 77_455 . ?
Ba1 S1 Ba1 90.0 153_565 173_556 ?
Ba1 S1 Ba1 90.0 97_566 173_556 ?
Ba1 S1 Ba1 90.0 57_455 77_455 ?
Ba1 S1 Ba1 180.0 77_455 173_556 ?
Ba1 S1 Ba1 90.0 97_566 77_455 ?
Ba1 S1 Ba1 90.0 153_565 77_455 ?
Ba1 S1 Ba1 90.0 57_455 97_566 ?
P1 Si1 P1 103.80(4) 169_556 . ?
P1 Si1 P2 109.291(14) 169_556 74 ?
P1 Si1 P2 109.291(14) . 74 ?
P1 Si1 P2 109.291(14) 169_556 . ?
P1 Si1 P2 109.291(14) . . ?
P1 Si1 Si1 51.90(2) . 169_556 ?
P1 Si1 Si1 51.90(2) 169_556 169_556 ?
P2 Si1 P2 115.26(6) 74 . ?
P2 Si1 Si1 122.37(3) 74 169_556 ?
P2 Si1 Si1 122.37(3) . 169_556 ?
Ba1 Ba2 Ba1 90.0 . 105_666 ?
Ba1 Ba2 Ba1 90.0 105_666 97_666 ?
Ba1 Ba2 Ba1 180.0 . 97_666 ?
Ba1 Ba2 Ba1 90.0 105_666 5 ?
Ba1 Ba2 Ba1 90.0 . 5 ?
Ba1 Ba2 Ba1 90.0 97_666 9 ?
Ba1 Ba2 Ba1 90.0 97_666 101_666 ?
Ba1 Ba2 Ba1 180.0 5 101_666 ?
Ba1 Ba2 Ba1 90.0 . 101_666 ?
Ba1 Ba2 Ba1 90.0 105_666 101_666 ?
Ba1 Ba2 Ba1 90.0 . 9 ?
Ba1 Ba2 Ba1 180.0 105_666 9 ?
Ba1 Ba2 Ba1 90.0 97_666 5 ?
Ba1 Ba2 Ba1 90.0 101_666 9 ?
Ba1 Ba2 Ba1 90.0 5 9 ?

_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_ba[ba2sr4te][si12p20]
_database_code_depnum_ccdc_archive 'CCDC 2522059'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba3 P20 Si12 Sr4 Te'
_chemical_formula_sum            'Ba3 P20 Si12 Sr4 Te'
_chemical_formula_weight         1846.58
_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
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   15.6412(4)
_cell_length_b                   15.6412(4)
_cell_length_c                   15.6412(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3826.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.58
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    10.540
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4115
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.251
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.979
_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         0.814
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                407
_reflns_number_total             428
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(9)
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.105
_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)+(0.0216P)²+9.8980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0421
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6455
 0.3545
2. Shared sites
{Sr1, Ba1}
3. Uiso/Uaniso restraints and constraints
Uanis(Sr1) = Uanis(Ba1)
4. Others
 Fixed Sof: Sr1(0.166675) Ba1(0.083325)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Te1 Te 1.000000 0.500000 0.500000 0.0227(3) Uani 1 24 d S T P . .
Sr1 Sr 0.78414(4) 0.500000 0.500000 0.0200(2) Uani 0.6667 4 d S T P . 1
Ba2 Ba 0.500000 0.500000 0.500000 0.0597(5) Uani 1 24 d S T P . .
P1 P 0.67079(5) 0.67079(5) 0.5007(4) 0.0110(3) Uani 1 2 d S T P . .
Si1 Si 0.750000 0.750000 0.4111(4) 0.0112(15) Uani 1 4 d S T P . .
Si2 Si 0.750000 0.750000 0.5875(3) 0.0061(13) Uani 1 4 d S T P . .
P3 P 0.8368(3) 0.6632(3) 0.6632(3) 0.0088(14) Uani 1 6 d S T P . .
P2 P 0.8356(3) 0.6644(3) 0.3356(3) 0.0090(14) Uani 1 6 d S T P . .
Ba1 Ba 0.78414(4) 0.500000 0.500000 0.0200(2) Uani 0.3333 4 d S T P . 2


_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
Te1 Sr1 3.3763(6) 58_656 ?
Te1 Sr1 3.3763(6) 57_554 ?
Te1 Sr1 3.3763(6) 2_765 ?
Te1 Sr1 3.3763(6) 78_566 ?
Te1 Sr1 3.3763(6) . ?
Te1 Sr1 3.3763(6) 77_545 ?
Te1 Ba1 3.3763(6) . ?
Sr1 Sr1 4.7749(8) 78_566 ?
Sr1 Sr1 4.7749(8) 58_656 ?
Sr1 Ba2 4.4443(6) . ?
Sr1 P1 3.2062(4) . ?
Sr1 P1 3.2062(4) 9 ?
Sr1 P1 3.2062(4) 4_566 ?
Sr1 P1 3.2062(4) 11_566 ?
Sr1 P3 3.703(5) 4_566 ?
Sr1 P3 3.704(5) . ?
Sr1 P2 3.725(5) . ?
Sr1 P2 3.725(5) 4_566 ?
Ba2 Ba1 4.4443(6) . ?
P1 Si1 2.244(5) . ?
P1 Si2 2.216(5) . ?
P1 Ba1 3.2062(4) . ?
Si1 Si2 2.758(2) . ?
Si1 P2 2.232(4) 74_665 ?
Si1 P2 2.232(4) . ?
Si2 P3 2.255(4) . ?
Si2 P3 2.255(4) 74_665 ?
P3 Ba1 3.704(5) . ?
P2 Ba1 3.725(5) . ?

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 Te1 Sr1 180.0 58_656 57_554 ?
Sr1 Te1 Sr1 90.0 57_554 2_765 ?
Sr1 Te1 Sr1 90.0 58_656 . ?
Sr1 Te1 Sr1 90.0 2_765 77_545 ?
Sr1 Te1 Sr1 90.0 78_566 2_765 ?
Sr1 Te1 Sr1 90.0 77_545 . ?
Sr1 Te1 Sr1 90.0 58_656 78_566 ?
Sr1 Te1 Sr1 180.0 78_566 77_545 ?
Sr1 Te1 Sr1 90.0 57_554 . ?
Sr1 Te1 Sr1 90.0 78_566 . ?
Sr1 Te1 Sr1 90.0 57_554 78_566 ?
Sr1 Te1 Sr1 180.0 2_765 . ?
Sr1 Te1 Sr1 90.0 58_656 77_545 ?
Sr1 Te1 Sr1 90.0 58_656 2_765 ?
Sr1 Te1 Sr1 90.0 57_554 77_545 ?
Te1 Sr1 Sr1 45.0 . 78_566 ?
Te1 Sr1 Sr1 45.0 . 58_656 ?
Te1 Sr1 Ba2 180.0 . . ?
Te1 Sr1 P3 77.16(9) . . ?
Te1 Sr1 P3 77.16(9) . 4_566 ?
Te1 Sr1 P2 77.53(9) . . ?
Te1 Sr1 P2 77.53(9) . 4_566 ?
Sr1 Sr1 Sr1 60.0 58_656 78_566 ?
Ba2 Sr1 Sr1 135.000(1) . 58_656 ?
Ba2 Sr1 Sr1 135.000(1) . 78_566 ?
P1 Sr1 Te1 123.57(2) 9 . ?
P1 Sr1 Te1 123.57(2) 11_566 . ?
P1 Sr1 Te1 123.57(2) . . ?
P1 Sr1 Te1 123.57(2) 4_566 . ?
P1 Sr1 Sr1 168.57(2) 4_566 78_566 ?
P1 Sr1 Sr1 113.17(9) 4_566 58_656 ?
P1 Sr1 Sr1 112.86(9) 9 78_566 ?
P1 Sr1 Sr1 113.17(9) 11_566 78_566 ?
P1 Sr1 Sr1 78.57(2) 9 58_656 ?
P1 Sr1 Sr1 168.57(2) 11_566 58_656 ?
P1 Sr1 Sr1 78.57(2) . 78_566 ?
P1 Sr1 Sr1 112.86(9) . 58_656 ?
P1 Sr1 Ba2 56.43(2) . . ?
P1 Sr1 Ba2 56.43(2) 11_566 . ?
P1 Sr1 Ba2 56.43(2) 9 . ?
P1 Sr1 Ba2 56.43(2) 4_566 . ?
P1 Sr1 P1 112.86(4) 11_566 9 ?
P1 Sr1 P1 71.8(2) 11_566 4_566 ?
P1 Sr1 P1 71.8(2) . 9 ?
P1 Sr1 P1 112.86(4) . 4_566 ?
P1 Sr1 P1 72.6(2) 4_566 9 ?
P1 Sr1 P1 72.6(2) . 11_566 ?
P1 Sr1 P3 134.41(13) . 4_566 ?
P1 Sr1 P3 63.00(11) 9 . ?
P1 Sr1 P3 134.41(13) 4_566 . ?
P1 Sr1 P3 63.00(11) 4_566 4_566 ?
P1 Sr1 P3 134.41(13) 11_566 . ?
P1 Sr1 P3 63.00(11) . . ?
P1 Sr1 P3 63.00(11) 11_566 4_566 ?
P1 Sr1 P3 134.41(13) 9 4_566 ?
P1 Sr1 P2 133.81(13) . 4_566 ?
P1 Sr1 P2 133.81(13) 4_566 . ?
P1 Sr1 P2 63.04(11) 11_566 . ?
P1 Sr1 P2 63.04(11) 9 4_566 ?
P1 Sr1 P2 63.04(11) . . ?
P1 Sr1 P2 133.81(13) 9 . ?
P1 Sr1 P2 63.04(11) 4_566 4_566 ?
P1 Sr1 P2 133.81(13) 11_566 4_566 ?
P3 Sr1 Sr1 109.29(8) 4_566 58_656 ?
P3 Sr1 Sr1 109.29(8) 4_566 78_566 ?
P3 Sr1 Sr1 49.86(7) . 58_656 ?
P3 Sr1 Sr1 49.86(7) . 78_566 ?
P3 Sr1 Ba2 102.84(9) . . ?
P3 Sr1 Ba2 102.84(9) 4_566 . ?
P3 Sr1 P3 154.32(19) 4_566 . ?
P3 Sr1 P2 87.249(8) 4_566 4_566 ?
P3 Sr1 P2 87.249(8) . . ?
P3 Sr1 P2 87.248(8) 4_566 . ?
P3 Sr1 P2 87.249(8) . 4_566 ?
P2 Sr1 Sr1 50.14(7) . 78_566 ?
P2 Sr1 Sr1 109.60(8) . 58_656 ?
P2 Sr1 Sr1 50.14(7) 4_566 58_656 ?
P2 Sr1 Sr1 109.60(8) 4_566 78_566 ?
P2 Sr1 Ba2 102.47(9) . . ?
P2 Sr1 Ba2 102.47(9) 4_566 . ?
P2 Sr1 P2 155.05(18) . 4_566 ?
Sr1 Ba2 Sr1 90.0 . 9 ?
Sr1 Ba2 Sr1 90.0 10_656 2_665 ?
Sr1 Ba2 Sr1 90.0 . 5 ?
Sr1 Ba2 Sr1 90.0 2_665 9 ?
Sr1 Ba2 Sr1 90.0 6_566 9 ?
Sr1 Ba2 Sr1 90.0 2_665 5 ?
Sr1 Ba2 Sr1 90.0 . 10_656 ?
Sr1 Ba2 Sr1 180.0 . 2_665 ?
Sr1 Ba2 Sr1 90.0 10_656 5 ?
Sr1 Ba2 Sr1 180.0 10_656 9 ?
Sr1 Ba2 Sr1 180.0 5 6_566 ?
Sr1 Ba2 Sr1 90.0 2_665 6_566 ?
Sr1 Ba2 Sr1 90.0 10_656 6_566 ?
Sr1 Ba2 Sr1 90.0 5 9 ?
Sr1 Ba2 Sr1 90.0 . 6_566 ?
Ba1 Ba2 Sr1 90.0 . 10_656 ?
Ba1 Ba2 Sr1 90.0 . 6_566 ?
Ba1 Ba2 Sr1 90.0 . 9 ?
Ba1 Ba2 Sr1 90.0 . 5 ?
Sr1 P1 Sr1 157.14(4) . 5 ?
Si1 P1 Sr1 98.77(9) . 5 ?
Si1 P1 Sr1 98.77(9) . . ?
Si1 P1 Ba1 98.77(9) . . ?
Si2 P1 Sr1 99.14(9) . 5 ?
Si2 P1 Sr1 99.14(9) . . ?
Si2 P1 Si1 76.41(6) . . ?
Si2 P1 Ba1 99.14(9) . . ?
Ba1 P1 Sr1 157.14(4) . 5 ?
P1 Si1 P1 102.7(3) 74_665 . ?
P1 Si1 Si2 51.35(17) 74_665 . ?
P1 Si1 Si2 51.35(17) . . ?
P2 Si1 P1 109.32(13) . 74_665 ?
P2 Si1 P1 109.32(13) 74_665 74_665 ?
P2 Si1 P1 109.32(13) 74_665 . ?
P2 Si1 P1 109.32(13) . . ?
P2 Si1 Si2 122.0(2) . . ?
P2 Si1 Si2 122.0(2) 74_665 . ?
P2 Si1 P2 116.0(5) 74_665 . ?
P1 Si2 P1 104.5(3) 74_665 . ?
P1 Si2 Si1 52.24(16) 74_665 . ?
P1 Si2 Si1 52.24(16) . . ?
P1 Si2 P3 108.76(12) . 74_665 ?
P1 Si2 P3 108.76(12) . . ?
P1 Si2 P3 108.76(12) 74_665 . ?
P1 Si2 P3 108.76(12) 74_665 74_665 ?
P3 Si2 Si1 121.7(2) . . ?
P3 Si2 Si1 121.7(2) 74_665 . ?
P3 Si2 P3 116.6(5) . 74_665 ?
Sr1 P3 Sr1 80.28(14) 78_566 . ?
Sr1 P3 Sr1 80.28(14) 58_656 78_566 ?
Sr1 P3 Sr1 80.28(14) 58_656 . ?
Si2 P3 Sr1 161.1(3) 9 78_566 ?
Si2 P3 Sr1 85.35(13) 9 58_656 ?
Si2 P3 Sr1 85.35(13) 9 . ?
Si2 P3 Sr1 161.1(3) . 58_656 ?
Si2 P3 Sr1 161.1(3) 79_665 . ?
Si2 P3 Sr1 85.35(13) . 78_566 ?
Si2 P3 Sr1 85.35(13) . . ?
Si2 P3 Sr1 85.35(13) 79_665 58_656 ?
Si2 P3 Sr1 85.35(13) 79_665 78_566 ?
Si2 P3 Si2 105.7(3) 79_665 9 ?
Si2 P3 Si2 105.7(3) . 79_665 ?
Si2 P3 Si2 105.7(3) . 9 ?
Si2 P3 Ba1 161.1(3) 79_665 . ?
Si2 P3 Ba1 85.35(13) 9 . ?
Si2 P3 Ba1 85.35(13) . . ?
Sr1 P2 Sr1 79.72(14) 78_566 . ?
Sr1 P2 Sr1 79.72(14) 57_554 . ?
Sr1 P2 Sr1 79.72(14) 78_566 57_554 ?
Si1 P2 Sr1 85.35(14) 53_554 57_554 ?
Si1 P2 Sr1 160.5(3) . 57_554 ?
Si1 P2 Sr1 85.35(14) 11_566 . ?
Si1 P2 Sr1 85.35(14) . 78_566 ?
Si1 P2 Sr1 160.5(3) 11_566 78_566 ?
Si1 P2 Sr1 85.35(14) 11_566 57_554 ?
Si1 P2 Sr1 160.5(3) 53_554 . ?
Si1 P2 Sr1 85.35(14) 53_554 78_566 ?
Si1 P2 Sr1 85.35(14) . . ?
Si1 P2 Si1 106.0(3) . 11_566 ?
Si1 P2 Si1 106.0(3) 11_566 53_554 ?
Si1 P2 Si1 106.0(3) . 53_554 ?
Si1 P2 Ba1 85.35(14) 11_566 . ?
Si1 P2 Ba1 160.5(3) 53_554 . ?
Si1 P2 Ba1 85.35(14) . . ?
Te1 Ba1 Ba2 180.0 . . ?
Te1 Ba1 P3 77.16(9) . . ?
Te1 Ba1 P3 77.16(9) . 4_566 ?
Te1 Ba1 P2 77.53(9) . 4_566 ?
Te1 Ba1 P2 77.53(9) . . ?
P1 Ba1 Te1 123.57(2) 4_566 . ?
P1 Ba1 Te1 123.57(2) 11_566 . ?
P1 Ba1 Te1 123.57(2) 9 . ?
P1 Ba1 Te1 123.57(2) . . ?
P1 Ba1 Ba2 56.43(2) 11_566 . ?
P1 Ba1 Ba2 56.43(2) 4_566 . ?
P1 Ba1 Ba2 56.43(2) 9 . ?
P1 Ba1 Ba2 56.43(2) . . ?
P1 Ba1 P1 112.86(4) 11_566 9 ?
P1 Ba1 P1 72.6(2) 4_566 9 ?
P1 Ba1 P1 71.8(2) 11_566 4_566 ?
P1 Ba1 P1 112.86(4) . 4_566 ?
P1 Ba1 P1 71.8(2) . 9 ?
P1 Ba1 P1 72.6(2) . 11_566 ?
P1 Ba1 P3 63.00(11) 11_566 4_566 ?
P1 Ba1 P3 63.00(11) 4_566 4_566 ?
P1 Ba1 P3 134.41(13) . 4_566 ?
P1 Ba1 P3 63.00(11) . . ?
P1 Ba1 P3 134.41(13) 9 4_566 ?
P1 Ba1 P3 134.41(13) 11_566 . ?
P1 Ba1 P3 134.41(13) 4_566 . ?
P1 Ba1 P3 63.00(11) 9 . ?
P1 Ba1 P2 63.04(11) 9 4_566 ?
P1 Ba1 P2 63.04(11) . . ?
P1 Ba1 P2 133.81(13) . 4_566 ?
P1 Ba1 P2 133.81(13) 11_566 4_566 ?
P1 Ba1 P2 63.04(11) 11_566 . ?
P1 Ba1 P2 133.81(13) 4_566 . ?
P1 Ba1 P2 133.81(13) 9 . ?
P1 Ba1 P2 63.04(11) 4_566 4_566 ?
P3 Ba1 Ba2 102.84(9) 4_566 . ?
P3 Ba1 Ba2 102.84(9) . . ?
P3 Ba1 P3 154.32(19) 4_566 . ?
P3 Ba1 P2 87.249(8) 4_566 4_566 ?
P3 Ba1 P2 87.249(8) . 4_566 ?
P3 Ba1 P2 87.248(8) 4_566 . ?
P3 Ba1 P2 87.249(8) . . ?
P2 Ba1 Ba2 102.47(9) 4_566 . ?
P2 Ba1 Ba2 102.47(9) . . ?
P2 Ba1 P2 155.05(18) . 4_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6455
2 0.3545

####################################################################### 
# 
# 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_ba[ba2sr4s][si12p20]
_database_code_depnum_ccdc_archive 'CCDC 2522057'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba3 P20 S Si12 Sr4'
_chemical_formula_sum            'Ba3 P20 S Si12 Sr4'
_chemical_formula_weight         1751.04
_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
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'x, y+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'x, -y+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'-x, y+1/2, -z+1/2'
'z, -y+1/2, -x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'-x+1/2, y, -z+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, y+1/2, z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'x+1/2, -y+1/2, -z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'-x+1/2, y+1/2, -z'
'z+1/2, -y+1/2, -x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   15.5666(6)
_cell_length_b                   15.5666(6)
_cell_length_c                   15.5666(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3772.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.435
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    9.989
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2119 before and 0.1104 after correction.
The Ratio of minimum to maximum transmission is 0.4514.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5057
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.894
_diffrn_reflns_theta_max         24.894
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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         0.767
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                332
_reflns_number_total             364
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.059
_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)+19.8539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54375
 0.45625
2. Shared sites
{Ba1, Sr1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ba1) = Uanis(Sr1)
4. Others
 Fixed Sof: Ba1(0.083325) Sr1(0.166675)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
P1 P 0.67009(10) 0.4994(5) 0.67009(10) 0.0146(6) Uani 1 2 d S T P . .
Ba1 Ba 0.79114(7) 0.500000 0.500000 0.0225(4) Uani 0.3333 4 d S T P . 1
P2 P 0.8387(5) 0.6613(5) 0.6613(5) 0.007(2) Uani 1 6 d S T P . .
S1 S 1.000000 0.500000 0.500000 0.0144(15) Uani 1 24 d S T P . .
Si1 Si 0.750000 0.5868(6) 0.750000 0.013(3) Uani 1 4 d S T P . .
Si2 Si 0.750000 0.4114(5) 0.750000 0.010(3) Uani 1 4 d S T P . .
Sr1 Sr 0.79114(7) 0.500000 0.500000 0.0225(4) Uani 0.6667 4 d S T P . 2
Ba2 Ba 0.500000 0.500000 0.500000 0.0639(9) Uani 1 24 d S T P . .
P3 P 0.8341(5) 0.3341(5) 0.6659(5) 0.015(3) Uani 1 6 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
P1 Ba1 3.2498(8) 8_665 ?
P1 Ba1 3.2499(8) . ?
P1 Si1 2.223(8) . ?
P1 Si2 2.230(8) . ?
P1 Sr1 3.2499(8) . ?
P1 Ba2 3.745(2) . ?
Ba1 Ba1 4.5979(15) 58_566 ?
Ba1 Ba1 4.5979(16) 74_566 ?
Ba1 P2 3.627(8) 76_646 ?
Ba1 P2 3.627(8) . ?
Ba1 S1 3.2512(11) . ?
Ba1 Ba2 4.5321(11) . ?
Ba1 P3 3.712(9) . ?
Ba1 P3 3.712(9) 74_566 ?
P2 Si1 2.271(6) 52_656 ?
P2 Si1 2.271(6) . ?
P2 Si1 2.271(6) 79_665 ?
P2 Sr1 3.627(8) . ?
S1 Sr1 3.2512(11) . ?
Si1 Si2 2.730(5) . ?
Si2 P3 2.209(6) 28_646 ?
Si2 P3 2.209(6) . ?
Sr1 Ba2 4.5321(11) . ?
Sr1 P3 3.712(9) . ?
Sr1 P3 3.712(9) 74_566 ?

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
Ba1 P1 Ba1 160.87(9) 8_665 . ?
Ba1 P1 Ba2 80.44(4) 8_665 . ?
Ba1 P1 Ba2 80.44(4) . . ?
Si1 P1 Ba1 97.46(11) . 8_665 ?
Si1 P1 Ba1 97.46(11) . . ?
Si1 P1 Si2 75.61(13) . . ?
Si1 P1 Sr1 97.46(11) . . ?
Si1 P1 Ba2 142.2(4) . . ?
Si2 P1 Ba1 97.62(12) . 8_665 ?
Si2 P1 Ba1 97.62(12) . . ?
Si2 P1 Sr1 97.62(12) . . ?
Si2 P1 Ba2 142.2(3) . . ?
Sr1 P1 Ba2 80.44(4) . . ?
P1 Ba1 P1 70.1(2) 6_566 11 ?
P1 Ba1 P1 109.12(8) 6_566 . ?
P1 Ba1 P1 70.6(3) 11 . ?
P1 Ba1 P1 70.1(2) 14_566 . ?
P1 Ba1 P1 70.6(3) 14_566 6_566 ?
P1 Ba1 P1 109.12(8) 14_566 11 ?
P1 Ba1 Ba1 80.44(4) . 58_566 ?
P1 Ba1 Ba1 80.44(4) 11 74_566 ?
P1 Ba1 Ba1 170.44(4) 14_566 74_566 ?
P1 Ba1 Ba1 114.09(12) 6_566 74_566 ?
P1 Ba1 Ba1 114.32(11) 11 58_566 ?
P1 Ba1 Ba1 114.32(11) . 74_566 ?
P1 Ba1 Ba1 114.09(12) 14_566 58_566 ?
P1 Ba1 Ba1 170.44(4) 6_566 58_566 ?
P1 Ba1 P2 132.88(18) . 76_646 ?
P1 Ba1 P2 132.88(18) 6_566 . ?
P1 Ba1 P2 63.65(14) 6_566 76_646 ?
P1 Ba1 P2 132.88(18) 11 76_646 ?
P1 Ba1 P2 63.65(14) . . ?
P1 Ba1 P2 63.65(14) 14_566 76_646 ?
P1 Ba1 P2 132.88(18) 14_566 . ?
P1 Ba1 P2 63.65(14) 11 . ?
P1 Ba1 S1 125.44(4) 6_566 . ?
P1 Ba1 S1 125.44(4) 11 . ?
P1 Ba1 S1 125.44(4) . . ?
P1 Ba1 S1 125.44(4) 14_566 . ?
P1 Ba1 Ba2 54.56(4) 6_566 . ?
P1 Ba1 Ba2 54.56(4) 11 . ?
P1 Ba1 Ba2 54.56(4) 14_566 . ?
P1 Ba1 Ba2 54.56(4) . . ?
P1 Ba1 P3 132.30(18) 6_566 . ?
P1 Ba1 P3 132.30(18) 11 . ?
P1 Ba1 P3 62.35(14) 11 74_566 ?
P1 Ba1 P3 132.30(18) . 74_566 ?
P1 Ba1 P3 62.35(14) 6_566 74_566 ?
P1 Ba1 P3 62.35(14) 14_566 . ?
P1 Ba1 P3 132.30(18) 14_566 74_566 ?
P1 Ba1 P3 62.35(14) . . ?
Ba1 Ba1 Ba1 60.0 74_566 58_566 ?
P2 Ba1 Ba1 110.19(12) 76_646 58_566 ?
P2 Ba1 Ba1 50.67(11) . 74_566 ?
P2 Ba1 Ba1 50.67(11) . 58_566 ?
P2 Ba1 Ba1 110.19(12) 76_646 74_566 ?
P2 Ba1 P2 156.5(3) 76_646 . ?
P2 Ba1 Ba2 101.77(15) . . ?
P2 Ba1 Ba2 101.77(15) 76_646 . ?
P2 Ba1 P3 87.892(17) 76_646 . ?
P2 Ba1 P3 87.893(18) . 74_566 ?
P2 Ba1 P3 87.893(18) 76_646 74_566 ?
P2 Ba1 P3 87.893(17) . . ?
S1 Ba1 Ba1 45.0 . 74_566 ?
S1 Ba1 Ba1 45.0 . 58_566 ?
S1 Ba1 P2 78.23(15) . . ?
S1 Ba1 P2 78.23(14) . 76_646 ?
S1 Ba1 Ba2 180.0 . . ?
S1 Ba1 P3 79.62(14) . 74_566 ?
S1 Ba1 P3 79.62(14) . . ?
Ba2 Ba1 Ba1 135.0 . 74_566 ?
Ba2 Ba1 Ba1 135.0 . 58_566 ?
P3 Ba1 Ba1 51.74(10) . 58_566 ?
P3 Ba1 Ba1 51.74(10) 74_566 74_566 ?
P3 Ba1 Ba1 111.37(11) . 74_566 ?
P3 Ba1 Ba1 111.37(11) 74_566 58_566 ?
P3 Ba1 Ba2 100.38(14) 74_566 . ?
P3 Ba1 Ba2 100.38(14) . . ?
P3 Ba1 P3 159.2(3) . 74_566 ?
Ba1 P2 Ba1 78.7(2) . 74_566 ?
Ba1 P2 Ba1 78.7(2) 74_566 58_566 ?
Ba1 P2 Ba1 78.7(2) . 58_566 ?
Si1 P2 Ba1 161.1(5) . 74_566 ?
Si1 P2 Ba1 86.7(2) . 58_566 ?
Si1 P2 Ba1 86.7(2) 52_656 74_566 ?
Si1 P2 Ba1 86.7(2) . . ?
Si1 P2 Ba1 161.1(5) 52_656 . ?
Si1 P2 Ba1 86.7(2) 79_665 . ?
Si1 P2 Ba1 161.1(5) 79_665 58_566 ?
Si1 P2 Ba1 86.7(2) 52_656 58_566 ?
Si1 P2 Ba1 86.7(2) 79_665 74_566 ?
Si1 P2 Si1 104.6(5) 52_656 . ?
Si1 P2 Si1 104.6(5) 52_656 79_665 ?
Si1 P2 Si1 104.6(5) 79_665 . ?
Si1 P2 Sr1 86.7(2) 79_665 . ?
Si1 P2 Sr1 86.7(2) . . ?
Si1 P2 Sr1 161.1(5) 52_656 . ?
Sr1 P2 Ba1 78.7(2) . 58_566 ?
Ba1 S1 Ba1 90.0 76_646 56_664 ?
Ba1 S1 Ba1 90.0 58_566 74_566 ?
Ba1 S1 Ba1 90.0 3_765 76_646 ?
Ba1 S1 Ba1 90.0 74_566 3_765 ?
Ba1 S1 Ba1 180.0 . 3_765 ?
Ba1 S1 Ba1 90.0 . 76_646 ?
Ba1 S1 Ba1 90.0 58_566 3_765 ?
Ba1 S1 Ba1 180.0 58_566 56_664 ?
Ba1 S1 Ba1 90.0 . 58_566 ?
Ba1 S1 Ba1 90.0 3_765 56_664 ?
Ba1 S1 Ba1 90.0 . 74_566 ?
Ba1 S1 Ba1 90.0 58_566 76_646 ?
Ba1 S1 Ba1 90.0 . 56_664 ?
Ba1 S1 Ba1 90.0 74_566 56_664 ?
Ba1 S1 Ba1 180.0 74_566 76_646 ?
Sr1 S1 Ba1 180.0 . 3_765 ?
Sr1 S1 Ba1 90.0 . 58_566 ?
P1 Si1 P1 104.6(6) . 57_656 ?
P1 Si1 P2 108.20(19) . 26_566 ?
P1 Si1 P2 108.20(19) 57_656 . ?
P1 Si1 P2 108.20(19) . . ?
P1 Si1 P2 108.20(19) 57_656 26_566 ?
P1 Si1 Si2 52.3(3) . . ?
P1 Si1 Si2 52.3(3) 57_656 . ?
P2 Si1 P2 118.6(8) . 26_566 ?
P2 Si1 Si2 120.7(4) . . ?
P2 Si1 Si2 120.7(4) 26_566 . ?
P1 Si2 P1 104.2(5) . 57_656 ?
P1 Si2 Si1 52.1(2) 57_656 . ?
P1 Si2 Si1 52.1(2) . . ?
P3 Si2 P1 109.6(2) . 57_656 ?
P3 Si2 P1 109.6(2) . . ?
P3 Si2 P1 109.6(2) 28_646 . ?
P3 Si2 P1 109.6(2) 28_646 57_656 ?
P3 Si2 Si1 123.0(4) . . ?
P3 Si2 Si1 123.0(4) 28_646 . ?
P3 Si2 P3 114.0(7) 28_646 . ?
P1 Sr1 P1 109.12(8) 6_566 . ?
P1 Sr1 P1 70.6(3) 14_566 6_566 ?
P1 Sr1 P1 70.1(2) 6_566 11 ?
P1 Sr1 P1 70.6(3) 11 . ?
P1 Sr1 P1 70.1(2) 14_566 . ?
P1 Sr1 P1 109.12(8) 14_566 11 ?
P1 Sr1 P2 63.65(14) 14_566 76_646 ?
P1 Sr1 P2 132.88(18) 11 76_646 ?
P1 Sr1 P2 132.88(18) 14_566 . ?
P1 Sr1 P2 132.88(18) 6_566 . ?
P1 Sr1 P2 132.88(18) . 76_646 ?
P1 Sr1 P2 63.65(14) 6_566 76_646 ?
P1 Sr1 P2 63.65(14) 11 . ?
P1 Sr1 P2 63.65(14) . . ?
P1 Sr1 S1 125.44(4) 14_566 . ?
P1 Sr1 S1 125.44(4) 6_566 . ?
P1 Sr1 S1 125.44(4) . . ?
P1 Sr1 S1 125.44(4) 11 . ?
P1 Sr1 Ba2 54.56(4) 11 . ?
P1 Sr1 Ba2 54.56(4) 6_566 . ?
P1 Sr1 Ba2 54.56(4) . . ?
P1 Sr1 Ba2 54.56(4) 14_566 . ?
P1 Sr1 P3 132.30(18) 14_566 74_566 ?
P1 Sr1 P3 132.30(18) 11 . ?
P1 Sr1 P3 62.35(14) . . ?
P1 Sr1 P3 132.30(18) 6_566 . ?
P1 Sr1 P3 62.35(14) 14_566 . ?
P1 Sr1 P3 132.30(18) . 74_566 ?
P1 Sr1 P3 62.35(14) 6_566 74_566 ?
P1 Sr1 P3 62.35(14) 11 74_566 ?
P2 Sr1 P2 156.5(3) 76_646 . ?
P2 Sr1 Ba2 101.77(15) . . ?
P2 Sr1 Ba2 101.77(15) 76_646 . ?
P2 Sr1 P3 87.893(18) 76_646 74_566 ?
P2 Sr1 P3 87.893(17) . . ?
P2 Sr1 P3 87.893(18) . 74_566 ?
P2 Sr1 P3 87.892(17) 76_646 . ?
S1 Sr1 P2 78.23(15) . . ?
S1 Sr1 P2 78.23(14) . 76_646 ?
S1 Sr1 Ba2 180.0 . . ?
S1 Sr1 P3 79.62(14) . 74_566 ?
S1 Sr1 P3 79.62(14) . . ?
P3 Sr1 Ba2 100.38(14) . . ?
P3 Sr1 Ba2 100.38(14) 74_566 . ?
P3 Sr1 P3 159.2(3) . 74_566 ?
P1 Ba2 P1 120.0 12 9_656 ?
P1 Ba2 P1 179.7(3) 3_665 6_566 ?
P1 Ba2 P1 120.0 4_656 3_665 ?
P1 Ba2 P1 120.0 11 9_656 ?
P1 Ba2 P1 120.000(1) 3_665 14_566 ?
P1 Ba2 P1 120.0 12 7_665 ?
P1 Ba2 P1 120.0 7_665 6_566 ?
P1 Ba2 P1 179.7(2) 11 7_665 ?
P1 Ba2 P1 90.000(1) 7_665 14_566 ?
P1 Ba2 P1 59.8(2) 9_656 7_665 ?
P1 Ba2 P1 90.000(1) 9_656 3_665 ?
P1 Ba2 P1 179.7(3) 12 2_566 ?
P1 Ba2 P1 59.8(2) 11 6_566 ?
P1 Ba2 P1 120.0 11 2_566 ?
P1 Ba2 P1 120.0 13_665 6_566 ?
P1 Ba2 P1 59.8(2) 9_656 2_566 ?
P1 Ba2 P1 90.000(1) 11 14_566 ?
P1 Ba2 P1 120.0 7_665 4_656 ?
P1 Ba2 P1 59.8(2) 13_665 14_566 ?
P1 Ba2 P1 60.2(2) 4_656 5_656 ?
P1 Ba2 P1 59.8(2) 12 5_656 ?
P1 Ba2 P1 60.2(2) 12 . ?
P1 Ba2 P1 60.2(2) 12 11 ?
P1 Ba2 P1 60.2(2) 13_665 3_665 ?
P1 Ba2 P1 120.0 9_656 13_665 ?
P1 Ba2 P1 60.2(2) 6_566 14_566 ?
P1 Ba2 P1 60.2(2) 7_665 13_665 ?
P1 Ba2 P1 90.000(1) 9_656 6_566 ?
P1 Ba2 P1 90.000(1) 2_566 13_665 ?
P1 Ba2 P1 120.0 2_566 . ?
P1 Ba2 P1 90.000(1) 12 4_656 ?
P1 Ba2 P1 59.8(2) 4_656 6_566 ?
P1 Ba2 P1 59.8(2) 11 4_656 ?
P1 Ba2 P1 120.0 4_656 . ?
P1 Ba2 P1 60.2(2) 9_656 4_656 ?
P1 Ba2 P1 90.000(1) 6_566 . ?
P1 Ba2 P1 90.000(1) 2_566 4_656 ?
P1 Ba2 P1 120.0 4_656 14_566 ?
P1 Ba2 P1 179.7(3) 13_665 4_656 ?
P1 Ba2 P1 120.0 5_656 . ?
P1 Ba2 P1 59.8(2) 12 3_665 ?
P1 Ba2 P1 179.7(3) 9_656 . ?
P1 Ba2 P1 120.0 11 3_665 ?
P1 Ba2 P1 90.000(1) 12 13_665 ?
P1 Ba2 P1 90.000(1) 7_665 5_656 ?
P1 Ba2 P1 120.0 2_566 3_665 ?
P1 Ba2 P1 120.000(1) 13_665 5_656 ?
P1 Ba2 P1 120.000(1) 11 13_665 ?
P1 Ba2 P1 59.8(2) 3_665 5_656 ?
P1 Ba2 P1 90.000(1) 11 5_656 ?
P1 Ba2 P1 179.7(2) 14_566 5_656 ?
P1 Ba2 P1 60.2(2) 7_665 3_665 ?
P1 Ba2 P1 60.2(2) 11 . ?
P1 Ba2 P1 60.2(2) 2_566 6_566 ?
P1 Ba2 P1 120.0 7_665 . ?
P1 Ba2 P1 60.2(2) 9_656 5_656 ?
P1 Ba2 P1 59.8(2) 13_665 . ?
P1 Ba2 P1 120.0 2_566 5_656 ?
P1 Ba2 P1 90.000(1) 3_665 . ?
P1 Ba2 P1 120.000(1) 12 6_566 ?
P1 Ba2 P1 59.8(2) 14_566 . ?
P1 Ba2 P1 60.2(2) 2_566 14_566 ?
P1 Ba2 P1 59.8(2) 7_665 2_566 ?
P1 Ba2 P1 120.000(1) 12 14_566 ?
P1 Ba2 P1 120.0 6_566 5_656 ?
P1 Ba2 P1 120.0 9_656 14_566 ?
Ba1 P3 Ba1 76.5(2) 58_566 76_646 ?
Ba1 P3 Ba1 76.5(2) 58_566 . ?
Ba1 P3 Ba1 76.5(2) . 76_646 ?
Si2 P3 Ba1 85.8(2) . 58_566 ?
Si2 P3 Ba1 157.4(5) 50_566 . ?
Si2 P3 Ba1 85.8(2) 77_646 76_646 ?
Si2 P3 Ba1 85.8(2) 50_566 76_646 ?
Si2 P3 Ba1 85.8(2) 50_566 58_566 ?
Si2 P3 Ba1 85.8(2) . . ?
Si2 P3 Ba1 85.8(2) 77_646 . ?
Si2 P3 Ba1 157.4(5) . 76_646 ?
Si2 P3 Ba1 157.4(5) 77_646 58_566 ?
Si2 P3 Si2 107.1(4) 50_566 77_646 ?
Si2 P3 Si2 107.1(4) 50_566 . ?
Si2 P3 Si2 107.1(4) . 77_646 ?
Si2 P3 Sr1 157.4(5) 50_566 . ?
Si2 P3 Sr1 85.8(2) 77_646 . ?
Si2 P3 Sr1 85.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54375
2 0.45625

####################################################################### 
# 
# 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_ba[ba6se][si12p20]
_database_code_depnum_ccdc_archive 'CCDC 2522062'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba7 P20 Se Si12'
_chemical_formula_sum            'Ba7 P20 Se Si12'
_chemical_formula_weight         1996.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   15.7503(6)
_cell_length_b                   15.7503(6)
_cell_length_c                   15.7503(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3907.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6792
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    9.068
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0740 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8447.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14855
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.399
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.978
_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                258
_reflns_number_total             267
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.000029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.201
_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)+(0.0057P)²+149.6312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0472
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ba1 Ba 0.500000 0.500000 0.20932(4) 0.0152(2) Uani 1 8 d S T P . .
Se1 Se 0.500000 0.500000 0.000000 0.0132(6) Uani 1 48 d S T P . .
Ba2 Ba 0.500000 0.500000 0.500000 0.0845(12) Uani 1 48 d S T P . .
P2 P 0.66445(9) 0.33555(9) 0.16445(9) 0.0103(5) Uani 1 6 d S T P . .
P1 P 0.67137(8) 0.500000 0.32863(8) 0.0113(4) Uani 1 4 d S T P . .
Si1 Si 0.750000 0.41214(13) 0.250000 0.0107(4) Uani 1 4 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
Ba1 Ba1 4.6625(10) 129_655 ?
Ba1 Ba1 4.6625(10) 149_565 ?
Ba1 Se1 3.2969(7) . ?
Ba1 Ba2 4.5783(7) . ?
Ba1 P2 3.7306(17) . ?
Ba1 P2 3.7306(17) 2_665 ?
Ba1 P2 3.7306(17) 99_565 ?
Ba1 P2 3.7306(17) 100_655 ?
Ba1 P1 3.2889(5) 2_665 ?
Ba1 P1 3.2889(5) 10_656 ?
Ba1 P1 3.2889(5) 105_666 ?
Ba1 P1 3.2888(5) . ?
P2 Si1 2.2553(14) 54_565 ?
P2 Si1 2.2553(14) 10_656 ?
P2 Si1 2.2553(14) . ?
P1 Si1 2.2322(19) 145_665 ?
P1 Si1 2.2322(19) . ?
Si1 Si1 2.768(4) 145_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ba1 Ba1 Ba1 60.0 149_565 129_655 ?
Se1 Ba1 Ba1 45.0 . 149_565 ?
Se1 Ba1 Ba1 45.0 . 129_655 ?
Se1 Ba1 Ba2 180.0 . . ?
Se1 Ba1 P2 79.08(3) . 99_565 ?
Se1 Ba1 P2 79.08(3) . 2_665 ?
Se1 Ba1 P2 79.08(3) . 100_655 ?
Se1 Ba1 P2 79.08(3) . . ?
Ba2 Ba1 Ba1 135.0 . 149_565 ?
Ba2 Ba1 Ba1 135.0 . 129_655 ?
P2 Ba1 Ba1 51.33(2) 100_655 149_565 ?
P2 Ba1 Ba1 110.92(2) . 149_565 ?
P2 Ba1 Ba1 110.92(2) 99_565 149_565 ?
P2 Ba1 Ba1 51.33(2) . 129_655 ?
P2 Ba1 Ba1 51.33(2) 2_665 149_565 ?
P2 Ba1 Ba1 51.33(2) 100_655 129_655 ?
P2 Ba1 Ba1 110.92(2) 99_565 129_655 ?
P2 Ba1 Ba1 110.92(2) 2_665 129_655 ?
P2 Ba1 Ba2 100.92(3) . . ?
P2 Ba1 Ba2 100.92(3) 100_655 . ?
P2 Ba1 Ba2 100.92(3) 2_665 . ?
P2 Ba1 Ba2 100.92(3) 99_565 . ?
P2 Ba1 P2 158.16(6) 100_655 99_565 ?
P2 Ba1 P2 87.944(11) . 99_565 ?
P2 Ba1 P2 87.944(11) 99_565 2_665 ?
P2 Ba1 P2 158.16(6) . 2_665 ?
P2 Ba1 P2 87.944(10) 100_655 2_665 ?
P2 Ba1 P2 87.944(10) . 100_655 ?
P1 Ba1 Ba1 113.83(2) 2_665 129_655 ?
P1 Ba1 Ba1 113.83(2) 10_656 149_565 ?
P1 Ba1 Ba1 79.85(3) 2_665 149_565 ?
P1 Ba1 Ba1 169.85(3) 105_666 129_655 ?
P1 Ba1 Ba1 169.85(3) . 149_565 ?
P1 Ba1 Ba1 113.83(2) . 129_655 ?
P1 Ba1 Ba1 113.83(2) 105_666 149_565 ?
P1 Ba1 Ba1 79.85(3) 10_656 129_655 ?
P1 Ba1 Se1 124.85(3) . . ?
P1 Ba1 Se1 124.85(3) 105_666 . ?
P1 Ba1 Se1 124.85(3) 2_665 . ?
P1 Ba1 Se1 124.85(3) 10_656 . ?
P1 Ba1 Ba2 55.15(3) . . ?
P1 Ba1 Ba2 55.15(3) 10_656 . ?
P1 Ba1 Ba2 55.15(3) 2_665 . ?
P1 Ba1 Ba2 55.15(3) 105_666 . ?
P1 Ba1 P2 62.51(3) 2_665 100_655 ?
P1 Ba1 P2 132.69(2) . 2_665 ?
P1 Ba1 P2 62.51(3) 10_656 . ?
P1 Ba1 P2 62.51(3) 10_656 100_655 ?
P1 Ba1 P2 132.69(2) 105_666 . ?
P1 Ba1 P2 132.69(2) 10_656 2_665 ?
P1 Ba1 P2 62.51(3) 105_666 2_665 ?
P1 Ba1 P2 62.51(3) . 99_565 ?
P1 Ba1 P2 132.69(2) 2_665 . ?
P1 Ba1 P2 132.69(2) . 100_655 ?
P1 Ba1 P2 132.69(2) 105_666 100_655 ?
P1 Ba1 P2 62.51(3) 105_666 99_565 ?
P1 Ba1 P2 62.51(3) . . ?
P1 Ba1 P2 62.51(3) 2_665 2_665 ?
P1 Ba1 P2 132.69(2) 2_665 99_565 ?
P1 Ba1 P2 132.69(2) 10_656 99_565 ?
P1 Ba1 P1 70.95(3) 10_656 2_665 ?
P1 Ba1 P1 70.95(3) 105_666 2_665 ?
P1 Ba1 P1 70.95(3) . 105_666 ?
P1 Ba1 P1 70.95(3) . 10_656 ?
P1 Ba1 P1 110.31(7) . 2_665 ?
P1 Ba1 P1 110.31(7) 105_666 10_656 ?
Ba1 Se1 Ba1 90.0 . 149_565 ?
Ba1 Se1 Ba1 180.0 129_655 33_554 ?
Ba1 Se1 Ba1 90.0 149_565 33_554 ?
Ba1 Se1 Ba1 90.0 97_665 53_554 ?
Ba1 Se1 Ba1 90.0 97_665 33_554 ?
Ba1 Se1 Ba1 90.0 53_554 33_554 ?
Ba1 Se1 Ba1 90.0 129_655 97_665 ?
Ba1 Se1 Ba1 180.0 53_554 149_565 ?
Ba1 Se1 Ba1 180.0 . 97_665 ?
Ba1 Se1 Ba1 90.0 . 33_554 ?
Ba1 Se1 Ba1 90.0 129_655 53_554 ?
Ba1 Se1 Ba1 90.0 129_655 . ?
Ba1 Se1 Ba1 90.0 . 53_554 ?
Ba1 Se1 Ba1 90.0 97_665 149_565 ?
Ba1 Se1 Ba1 90.0 129_655 149_565 ?
Ba1 Ba2 Ba1 90.0 97_666 101_666 ?
Ba1 Ba2 Ba1 90.0 . 5 ?
Ba1 Ba2 Ba1 90.0 105_666 101_666 ?
Ba1 Ba2 Ba1 90.0 5 9 ?
Ba1 Ba2 Ba1 90.0 97_666 5 ?
Ba1 Ba2 Ba1 90.0 105_666 97_666 ?
Ba1 Ba2 Ba1 180.0 5 101_666 ?
Ba1 Ba2 Ba1 180.0 105_666 9 ?
Ba1 Ba2 Ba1 90.0 . 9 ?
Ba1 Ba2 Ba1 180.0 . 97_666 ?
Ba1 Ba2 Ba1 90.0 101_666 9 ?
Ba1 Ba2 Ba1 90.0 . 101_666 ?
Ba1 Ba2 Ba1 90.0 97_666 9 ?
Ba1 Ba2 Ba1 90.0 105_666 5 ?
Ba1 Ba2 Ba1 90.0 105_666 . ?
Ba1 P2 Ba1 77.35(4) 129_655 53_554 ?
Ba1 P2 Ba1 77.35(4) 129_655 . ?
Ba1 P2 Ba1 77.35(4) . 53_554 ?
Si1 P2 Ba1 86.00(4) . . ?
Si1 P2 Ba1 158.58(9) 10_656 53_554 ?
Si1 P2 Ba1 86.00(4) 10_656 129_655 ?
Si1 P2 Ba1 86.00(4) 54_565 53_554 ?
Si1 P2 Ba1 158.58(9) . 129_655 ?
Si1 P2 Ba1 86.00(4) 54_565 129_655 ?
Si1 P2 Ba1 158.58(9) 54_565 . ?
Si1 P2 Ba1 86.00(4) 10_656 . ?
Si1 P2 Ba1 86.00(4) . 53_554 ?
Si1 P2 Si1 106.39(8) . 10_656 ?
Si1 P2 Si1 106.39(8) . 54_565 ?
Si1 P2 Si1 106.39(8) 54_565 10_656 ?
Ba1 P1 Ba1 159.69(7) . 101_666 ?
Si1 P1 Ba1 97.95(2) . . ?
Si1 P1 Ba1 97.95(2) . 101_666 ?
Si1 P1 Ba1 97.95(2) 145_665 . ?
Si1 P1 Ba1 97.95(2) 145_665 101_666 ?
Si1 P1 Si1 76.62(10) 145_665 . ?
P2 Si1 P2 115.32(14) 51_655 . ?
P2 Si1 Si1 122.34(7) 51_655 145_665 ?
P2 Si1 Si1 122.34(7) . 145_665 ?
P1 Si1 P2 109.37(3) 145_665 . ?
P1 Si1 P2 109.37(3) . 51_655 ?
P1 Si1 P2 109.37(3) 145_665 51_655 ?
P1 Si1 P2 109.37(3) . . ?
P1 Si1 P1 103.37(10) 145_665 . ?
P1 Si1 Si1 51.69(5) . 145_665 ?
P1 Si1 Si1 51.69(5) 145_665 145_665 ?

_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_ba[ba6te][si12p20]
_database_code_depnum_ccdc_archive 'CCDC 2522061'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba7 P20 Si12 Te'
_chemical_formula_sum            'Ba7 P20 Si12 Te'
_chemical_formula_weight         2045.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   15.826
_cell_length_b                   15.826
_cell_length_c                   15.826
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3964.1
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5405
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.475
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    8.741
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8164.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9918
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_min         4.271
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.961
_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                258
_reflns_number_total             269
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.000108(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.065
_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)+(0.0131P)²+43.9497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0331
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ba1 Ba 0.500000 0.500000 0.21470(2) 0.01626(15) Uani 1 8 d S T P . .
Te1 Te 0.500000 0.500000 0.000000 0.0167(2) Uani 1 48 d S T P . .
Ba2 Ba 0.500000 0.500000 0.500000 0.1151(10) Uani 1 48 d S T P . .
P2 P 0.66480(5) 0.33520(5) 0.16480(5) 0.0104(3) Uani 1 6 d S T P . .
P1 P 0.67214(4) 0.500000 0.32786(4) 0.0116(2) Uani 1 4 d S T P . .
Si1 Si 0.750000 0.41176(7) 0.250000 0.0098(2) Uani 1 4 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
Ba1 Ba1 4.8054(5) 149_565 ?
Ba1 Ba1 4.8054(5) 33_554 ?
Ba1 Ba1 4.8054(5) 129_655 ?
Ba1 Ba1 4.8054(5) 53_554 ?
Ba1 Te1 3.3979(4) . ?
Ba1 Ba2 4.5153(4) . ?
Ba1 P1 3.2603(3) 10_656 ?
Ba1 P1 3.2603(3) 2_665 ?
Ba1 P1 3.2603(3) 105_666 ?
Ba1 P1 3.2603(3) . ?
P2 Si1 2.2593(7) 10_656 ?
P2 Si1 2.2593(7) 54_565 ?
P2 Si1 2.2593(7) . ?
P1 Si1 2.2332(10) 145_665 ?
P1 Si1 2.2332(10) . ?
Si1 Si1 2.793(2) 145_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ba1 Ba1 Ba1 90.0 129_655 33_554 ?
Ba1 Ba1 Ba1 60.0 149_565 129_655 ?
Ba1 Ba1 Ba1 60.0 149_565 33_554 ?
Ba1 Ba1 Ba1 60.0 129_655 53_554 ?
Ba1 Ba1 Ba1 90.0 149_565 53_554 ?
Ba1 Ba1 Ba1 60.0 53_554 33_554 ?
Te1 Ba1 Ba1 45.0 . 33_554 ?
Te1 Ba1 Ba1 45.0 . 149_565 ?
Te1 Ba1 Ba1 45.0 . 53_554 ?
Te1 Ba1 Ba1 45.0 . 129_655 ?
Te1 Ba1 Ba2 180.0 . . ?
Ba2 Ba1 Ba1 135.0 . 149_565 ?
Ba2 Ba1 Ba1 135.0 . 129_655 ?
Ba2 Ba1 Ba1 135.0 . 33_554 ?
Ba2 Ba1 Ba1 135.0 . 53_554 ?
P1 Ba1 Ba1 112.856(11) 10_656 53_554 ?
P1 Ba1 Ba1 112.856(11) 2_665 33_554 ?
P1 Ba1 Ba1 168.319(18) 2_665 53_554 ?
P1 Ba1 Ba1 168.319(18) 10_656 33_554 ?
P1 Ba1 Ba1 112.856(11) 105_666 149_565 ?
P1 Ba1 Ba1 112.857(11) . 33_554 ?
P1 Ba1 Ba1 112.856(12) 105_666 53_554 ?
P1 Ba1 Ba1 112.856(12) 2_665 129_655 ?
P1 Ba1 Ba1 112.856(12) 10_656 149_565 ?
P1 Ba1 Ba1 168.319(18) 105_666 129_655 ?
P1 Ba1 Ba1 78.319(18) 2_665 149_565 ?
P1 Ba1 Ba1 168.320(18) . 149_565 ?
P1 Ba1 Ba1 112.857(11) . 129_655 ?
P1 Ba1 Ba1 78.320(18) 105_666 33_554 ?
P1 Ba1 Ba1 78.319(18) 10_656 129_655 ?
P1 Ba1 Ba1 78.320(18) . 53_554 ?
P1 Ba1 Te1 123.320(18) . . ?
P1 Ba1 Te1 123.319(18) 105_666 . ?
P1 Ba1 Te1 123.319(18) 2_665 . ?
P1 Ba1 Te1 123.319(18) 10_656 . ?
P1 Ba1 Ba2 56.681(18) 105_666 . ?
P1 Ba1 Ba2 56.680(18) . . ?
P1 Ba1 Ba2 56.681(18) 2_665 . ?
P1 Ba1 Ba2 56.681(18) 10_656 . ?
P1 Ba1 P1 72.438(17) 10_656 2_665 ?
P1 Ba1 P1 113.36(4) . 2_665 ?
P1 Ba1 P1 113.36(4) 105_666 10_656 ?
P1 Ba1 P1 72.438(17) 105_666 2_665 ?
P1 Ba1 P1 72.438(17) . 105_666 ?
P1 Ba1 P1 72.438(17) . 10_656 ?
Ba1 Te1 Ba1 180.0 129_655 33_554 ?
Ba1 Te1 Ba1 90.0 97_665 53_554 ?
Ba1 Te1 Ba1 90.0 149_565 . ?
Ba1 Te1 Ba1 90.0 53_554 . ?
Ba1 Te1 Ba1 90.0 129_655 149_565 ?
Ba1 Te1 Ba1 90.0 33_554 97_665 ?
Ba1 Te1 Ba1 90.0 129_655 . ?
Ba1 Te1 Ba1 90.0 33_554 . ?
Ba1 Te1 Ba1 180.0 97_665 . ?
Ba1 Te1 Ba1 90.0 129_655 53_554 ?
Ba1 Te1 Ba1 90.0 33_554 149_565 ?
Ba1 Te1 Ba1 90.0 97_665 149_565 ?
Ba1 Te1 Ba1 90.0 129_655 97_665 ?
Ba1 Te1 Ba1 90.0 33_554 53_554 ?
Ba1 Te1 Ba1 180.0 53_554 149_565 ?
Ba1 Ba2 Ba1 90.0 . 105_666 ?
Ba1 Ba2 Ba1 90.0 105_666 5 ?
Ba1 Ba2 Ba1 90.0 . 101_666 ?
Ba1 Ba2 Ba1 180.0 5 101_666 ?
Ba1 Ba2 Ba1 90.0 97_666 5 ?
Ba1 Ba2 Ba1 90.0 5 9 ?
Ba1 Ba2 Ba1 90.0 . 5 ?
Ba1 Ba2 Ba1 180.0 . 97_666 ?
Ba1 Ba2 Ba1 90.0 97_666 9 ?
Ba1 Ba2 Ba1 180.0 105_666 9 ?
Ba1 Ba2 Ba1 90.0 101_666 9 ?
Ba1 Ba2 Ba1 90.0 105_666 97_666 ?
Ba1 Ba2 Ba1 90.0 97_666 101_666 ?
Ba1 Ba2 Ba1 90.0 105_666 101_666 ?
Ba1 Ba2 Ba1 90.0 . 9 ?
Si1 P2 Si1 106.49(4) . 10_656 ?
Si1 P2 Si1 106.49(4) . 54_565 ?
Si1 P2 Si1 106.50(4) 10_656 54_565 ?
Ba1 P1 Ba1 156.64(4) . 101_666 ?
Si1 P1 Ba1 99.089(12) 145_665 101_666 ?
Si1 P1 Ba1 99.089(12) . 101_666 ?
Si1 P1 Ba1 99.089(12) 145_665 . ?
Si1 P1 Ba1 99.089(12) . . ?
Si1 P1 Si1 77.42(5) 145_665 . ?
P2 Si1 P2 115.14(7) 51_655 . ?
P2 Si1 Si1 122.43(4) . 145_665 ?
P2 Si1 Si1 122.43(4) 51_655 145_665 ?
P1 Si1 P2 109.595(19) . . ?
P1 Si1 P2 109.596(18) . 51_655 ?
P1 Si1 P2 109.595(18) 145_665 . ?
P1 Si1 P2 109.596(19) 145_665 51_655 ?
P1 Si1 P1 102.58(5) 145_665 . ?
P1 Si1 Si1 51.29(3) . 145_665 ?
P1 Si1 Si1 51.29(3) 145_665 145_665 ?

_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_Sr[Sr6Te][Si12P20]
_database_code_depnum_ccdc_archive 'CCDC 2522063'
loop_
_audit_author_name
_audit_author_address
'HuiKang Jiang'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2026-01-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'P20 Si12 Sr7 Te1'
_chemical_formula_sum            'P20 Si12 Sr7 Te'
_chemical_formula_weight         1697.420
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Sr -1.51558 3.23452 17.56630 9.81840 5.42200 2.66940 1.55640 14.09880 0.16640
132.37601 2.50640 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Te -0.49781 1.68298 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-z,y
3 x,z,-y
4 z,y,-x
5 -z,y,x
6 -y,x,z
7 y,-x,z
8 z,x,y
9 y,z,x
10 -y,-z,x
11 z,-x,-y
12 -y,z,-x
13 -z,-x,y
14 -z,x,-y
15 y,-z,-x
16 x,-y,-z
17 -x,y,-z
18 -x,-y,z
19 y,x,-z
20 -y,-x,-z
21 z,-y,x
22 -z,-y,-x
23 -x,z,y
24 -x,-z,-y
25 -x,-y,-z
26 -x,z,-y
27 -x,-z,y
28 -z,-y,x
29 z,-y,-x
30 y,-x,-z
31 -y,x,-z
32 -z,-x,-y
33 -y,-z,-x
34 y,z,-x
35 -z,x,y
36 y,-z,x
37 z,x,-y
38 z,-x,y
39 -y,z,x
40 -x,y,z
41 x,-y,z
42 x,y,-z
43 -y,-x,z
44 y,x,z
45 -z,y,-x
46 z,y,x
47 x,-z,-y
48 x,z,y
49 x,y+1/2,z+1/2
50 x,-z+1/2,y+1/2
51 x,z+1/2,-y+1/2
52 z,y+1/2,-x+1/2
53 -z,y+1/2,x+1/2
54 -y,x+1/2,z+1/2
55 y,-x+1/2,z+1/2
56 z,x+1/2,y+1/2
57 y,z+1/2,x+1/2
58 -y,-z+1/2,x+1/2
59 z,-x+1/2,-y+1/2
60 -y,z+1/2,-x+1/2
61 -z,-x+1/2,y+1/2
62 -z,x+1/2,-y+1/2
63 y,-z+1/2,-x+1/2
64 x,-y+1/2,-z+1/2
65 -x,y+1/2,-z+1/2
66 -x,-y+1/2,z+1/2
67 y,x+1/2,-z+1/2
68 -y,-x+1/2,-z+1/2
69 z,-y+1/2,x+1/2
70 -z,-y+1/2,-x+1/2
71 -x,z+1/2,y+1/2
72 -x,-z+1/2,-y+1/2
73 -x,-y+1/2,-z+1/2
74 -x,z+1/2,-y+1/2
75 -x,-z+1/2,y+1/2
76 -z,-y+1/2,x+1/2
77 z,-y+1/2,-x+1/2
78 y,-x+1/2,-z+1/2
79 -y,x+1/2,-z+1/2
80 -z,-x+1/2,-y+1/2
81 -y,-z+1/2,-x+1/2
82 y,z+1/2,-x+1/2
83 -z,x+1/2,y+1/2
84 y,-z+1/2,x+1/2
85 z,x+1/2,-y+1/2
86 z,-x+1/2,y+1/2
87 -y,z+1/2,x+1/2
88 -x,y+1/2,z+1/2
89 x,-y+1/2,z+1/2
90 x,y+1/2,-z+1/2
91 -y,-x+1/2,z+1/2
92 y,x+1/2,z+1/2
93 -z,y+1/2,-x+1/2
94 z,y+1/2,x+1/2
95 x,-z+1/2,-y+1/2
96 x,z+1/2,y+1/2
97 x+1/2,y,z+1/2
98 x+1/2,-z,y+1/2
99 x+1/2,z,-y+1/2
100 z+1/2,y,-x+1/2
101 -z+1/2,y,x+1/2
102 -y+1/2,x,z+1/2
103 y+1/2,-x,z+1/2
104 z+1/2,x,y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,-z,x+1/2
107 z+1/2,-x,-y+1/2
108 -y+1/2,z,-x+1/2
109 -z+1/2,-x,y+1/2
110 -z+1/2,x,-y+1/2
111 y+1/2,-z,-x+1/2
112 x+1/2,-y,-z+1/2
113 -x+1/2,y,-z+1/2
114 -x+1/2,-y,z+1/2
115 y+1/2,x,-z+1/2
116 -y+1/2,-x,-z+1/2
117 z+1/2,-y,x+1/2
118 -z+1/2,-y,-x+1/2
119 -x+1/2,z,y+1/2
120 -x+1/2,-z,-y+1/2
121 -x+1/2,-y,-z+1/2
122 -x+1/2,z,-y+1/2
123 -x+1/2,-z,y+1/2
124 -z+1/2,-y,x+1/2
125 z+1/2,-y,-x+1/2
126 y+1/2,-x,-z+1/2
127 -y+1/2,x,-z+1/2
128 -z+1/2,-x,-y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,z,-x+1/2
131 -z+1/2,x,y+1/2
132 y+1/2,-z,x+1/2
133 z+1/2,x,-y+1/2
134 z+1/2,-x,y+1/2
135 -y+1/2,z,x+1/2
136 -x+1/2,y,z+1/2
137 x+1/2,-y,z+1/2
138 x+1/2,y,-z+1/2
139 -y+1/2,-x,z+1/2
140 y+1/2,x,z+1/2
141 -z+1/2,y,-x+1/2
142 z+1/2,y,x+1/2
143 x+1/2,-z,-y+1/2
144 x+1/2,z,y+1/2
145 x+1/2,y+1/2,z
146 x+1/2,-z+1/2,y
147 x+1/2,z+1/2,-y
148 z+1/2,y+1/2,-x
149 -z+1/2,y+1/2,x
150 -y+1/2,x+1/2,z
151 y+1/2,-x+1/2,z
152 z+1/2,x+1/2,y
153 y+1/2,z+1/2,x
154 -y+1/2,-z+1/2,x
155 z+1/2,-x+1/2,-y
156 -y+1/2,z+1/2,-x
157 -z+1/2,-x+1/2,y
158 -z+1/2,x+1/2,-y
159 y+1/2,-z+1/2,-x
160 x+1/2,-y+1/2,-z
161 -x+1/2,y+1/2,-z
162 -x+1/2,-y+1/2,z
163 y+1/2,x+1/2,-z
164 -y+1/2,-x+1/2,-z
165 z+1/2,-y+1/2,x
166 -z+1/2,-y+1/2,-x
167 -x+1/2,z+1/2,y
168 -x+1/2,-z+1/2,-y
169 -x+1/2,-y+1/2,-z
170 -x+1/2,z+1/2,-y
171 -x+1/2,-z+1/2,y
172 -z+1/2,-y+1/2,x
173 z+1/2,-y+1/2,-x
174 y+1/2,-x+1/2,-z
175 -y+1/2,x+1/2,-z
176 -z+1/2,-x+1/2,-y
177 -y+1/2,-z+1/2,-x
178 y+1/2,z+1/2,-x
179 -z+1/2,x+1/2,y
180 y+1/2,-z+1/2,x
181 z+1/2,x+1/2,-y
182 z+1/2,-x+1/2,y
183 -y+1/2,z+1/2,x
184 -x+1/2,y+1/2,z
185 x+1/2,-y+1/2,z
186 x+1/2,y+1/2,-z
187 -y+1/2,-x+1/2,z
188 y+1/2,x+1/2,z
189 -z+1/2,y+1/2,-x
190 z+1/2,y+1/2,x
191 x+1/2,-z+1/2,-y
192 x+1/2,z+1/2,y

_symmetry_Int_Tables_number      225
_cell_length_a                   15.6033(6)
_cell_length_b                   15.6033(6)
_cell_length_c                   15.6033(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3798.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    11.738
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.968
_exptl_crystal_description       block
_exptl_crystal_F_000             3114.605
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9963
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9550
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9963
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              1
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                238
_reflns_number_total             270
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1248
_refine_diff_density_min         -1.5162
_refine_diff_density_rms         0.1766
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             9.0086
_refine_ls_extinction_coef       0.000102(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0346
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_reflns         270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0179
_refine_ls_restrained_S_all      1.0346
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0053P)²+44.4663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0375
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Te1 Te 0.5 1.0 0.5 0.0161(3) Uani 1.000000 48 S T P
Sr1 Sr 0.5 0.78131(5) 0.5 0.0222(2) Uani 1.000000 8 S T P
P2 P 0.66361(6) 0.83639(6) 0.66361(6) 0.0128(3) Uani 1.000000 6 S T P
P1 P 0.5 0.67058(5) 0.67058(5) 0.0142(3) Uani 1.000000 4 S T P
Si1 Si 0.58804(8) 0.75 0.75 0.0120(3) Uani 1.000000 4 S T P
Sr2 Sr 0.5 0.5 0.5 0.189(4) Uani 1.000000 48 S T P

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Sr2 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 0.0

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Sr2 -0.00000008(9) -0.0 -0.0 -0.00000043(4) -0.0 -0.00000043(4) -0.0 -0.0 -0.0
-0.0 -0.00000008(9) -0.0 -0.00000043(4) -0.0 -0.00000008(9)


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
Te1 Sr1 3.4123(7) . ?
Te1 Sr1 3.4123(7) 61_664 ?
Te1 Sr1 3.4123(7) 18_675 ?
Te1 Sr1 3.4123(7) 59_566 ?
Te1 Sr1 3.4123(7) 164_666 ?
Te1 Sr1 3.4123(7) 151_465 ?
Sr1 P2 3.7111(10) 17_656 ?
Sr1 P2 3.7111(10) . ?
Sr1 P2 3.7111(10) 4_556 ?
Sr1 P2 3.7111(10) 5_655 ?
Sr1 P1 3.1732(5) 5_655 ?
Sr1 P1 3.1732(5) . ?
Sr1 P1 3.1732(5) 3_556 ?
Sr1 P1 3.1732(5) 9 ?
Sr1 Sr2 4.3893(7) 7_565 ?
P2 Si1 2.2416(8) 157_665 ?
P2 Si1 2.2416(8) . ?
P2 Si1 2.2416(8) 9 ?
P1 Si1 2.2267(12) . ?
P1 Si1 2.2267(12) 23_655 ?
Si1 Si1 2.747(2) 23_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sr1 Te1 Sr1 180.0 18_675 . ?
Sr1 Te1 Sr1 90.0 59_566 . ?
Sr1 Te1 Sr1 180.0 59_566 61_664 ?
Sr1 Te1 Sr1 90.0 61_664 164_666 ?
Sr1 Te1 Sr1 90.0 59_566 151_465 ?
Sr1 Te1 Sr1 90.0 59_566 164_666 ?
Sr1 Te1 Sr1 90.0 164_666 . ?
Sr1 Te1 Sr1 90.0 151_465 . ?
Sr1 Te1 Sr1 90.0 164_666 18_675 ?
Sr1 Te1 Sr1 90.0 59_566 18_675 ?
Sr1 Te1 Sr1 180.0 164_666 151_465 ?
Sr1 Te1 Sr1 90.0 151_465 18_675 ?
Sr1 Te1 Sr1 90.0 61_664 151_465 ?
Sr1 Te1 Sr1 90.0 61_664 18_675 ?
Sr1 Te1 Sr1 90.0 61_664 . ?
P2 Sr1 Te1 76.61(2) . . ?
P2 Sr1 Te1 76.61(2) 5_655 . ?
P2 Sr1 Te1 76.61(2) 4_556 . ?
P2 Sr1 Te1 76.61(2) 17_656 . ?
P2 Sr1 P2 86.925(6) 17_656 4_556 ?
P2 Sr1 P2 153.22(4) 4_556 5_655 ?
P2 Sr1 P2 153.22(4) 17_656 . ?
P2 Sr1 P2 86.9 5_655 . ?
P2 Sr1 P2 86.925(6) 4_556 . ?
P2 Sr1 P2 86.9 17_656 5_655 ?
P1 Sr1 Te1 122.99(2) 3_556 . ?
P1 Sr1 Te1 122.99(2) . . ?
P1 Sr1 Te1 122.99(2) 9 . ?
P1 Sr1 Te1 122.99(2) 5_655 . ?
P1 Sr1 P2 134.675(14) 3_556 . ?
P1 Sr1 P2 63.200(18) 5_655 17_656 ?
P1 Sr1 P2 63.200(18) . . ?
P1 Sr1 P2 134.675(14) 5_655 4_556 ?
P1 Sr1 P2 134.675(14) 9 17_656 ?
P1 Sr1 P2 134.675(14) 5_655 . ?
P1 Sr1 P2 134.675(14) 9 5_655 ?
P1 Sr1 P2 134.675(14) 3_556 5_655 ?
P1 Sr1 P2 134.675(14) . 17_656 ?
P1 Sr1 P2 63.200(18) 9 4_556 ?
P1 Sr1 P2 63.200(18) 9 . ?
P1 Sr1 P2 63.200(18) 3_556 17_656 ?
P1 Sr1 P2 63.200(18) . 5_655 ?
P1 Sr1 P2 63.200(18) 5_655 5_655 ?
P1 Sr1 P2 134.675(14) . 4_556 ?
P1 Sr1 P2 63.200(18) 3_556 4_556 ?
P1 Sr1 P1 114.02(5) 5_655 9 ?
P1 Sr1 P1 114.02(4) 3_556 . ?
P1 Sr1 P1 72.76(2) 5_655 . ?
P1 Sr1 P1 72.76(2) 3_556 5_655 ?
P1 Sr1 P1 72.76(2) 3_556 9 ?
P1 Sr1 P1 72.76(2) . 9 ?
Sr2 Sr1 Te1 180.0 7_565 . ?
Sr2 Sr1 P2 103.39(2) 7_565 5_655 ?
Sr2 Sr1 P2 103.39(2) 7_565 . ?
Sr2 Sr1 P2 103.39(2) 7_565 17_656 ?
Sr2 Sr1 P2 103.39(2) 7_565 4_556 ?
Sr2 Sr1 P1 57.01(2) 7_565 9 ?
Sr2 Sr1 P1 57.01(2) 7_565 5_655 ?
Sr2 Sr1 P1 57.01(2) 7_565 3_556 ?
Sr2 Sr1 P1 57.01(2) 7_565 . ?
Sr1 P2 Sr1 81.11(3) 164_666 . ?
Sr1 P2 Sr1 81.11(3) 59_566 . ?
Sr1 P2 Sr1 81.11(3) 59_566 164_666 ?
Si1 P2 Sr1 161.65(6) . 164_666 ?
Si1 P2 Sr1 161.65(6) 9 59_566 ?
Si1 P2 Sr1 84.98(3) 9 . ?
Si1 P2 Sr1 84.98(3) . 59_566 ?
Si1 P2 Sr1 84.98(3) . . ?
Si1 P2 Sr1 84.98(3) 157_665 164_666 ?
Si1 P2 Sr1 84.98(3) 9 164_666 ?
Si1 P2 Sr1 84.98(3) 157_665 59_566 ?
Si1 P2 Sr1 161.65(6) 157_665 . ?
Si1 P2 Si1 105.72(5) 157_665 9 ?
Si1 P2 Si1 105.72(5) 157_665 . ?
Si1 P2 Si1 105.72(5) . 9 ?
Sr1 P1 Sr1 155.98(5) 4_556 8 ?
Si1 P1 Sr1 99.427(16) . 8 ?
Si1 P1 Sr1 99.427(16) 23_655 4_556 ?
Si1 P1 Sr1 99.427(16) . 4_556 ?
Si1 P1 Sr1 99.427(16) 23_655 8 ?
Si1 P1 Si1 76.18(6) 23_655 . ?
P2 Si1 P2 116.53(8) 154_665 8 ?
P1 Si1 P2 108.94(2) 72_666 8 ?
P1 Si1 P2 108.94(2) . 8 ?
P1 Si1 P2 108.94(2) . 154_665 ?
P1 Si1 P2 108.94(2) 72_666 154_665 ?
P1 Si1 P1 103.82(6) 72_666 . ?
Si1 Si1 P2 121.74(4) 23_655 8 ?
Si1 Si1 P2 121.74(4) 23_655 154_665 ?
Si1 Si1 P1 51.91(3) 23_655 . ?
Si1 Si1 P1 51.91(3) 23_655 72_666 ?
Sr1 Sr2 Sr1 180.0 16_566 . ?
Sr1 Sr2 Sr1 90.0 7_565 3_556 ?
Sr1 Sr2 Sr1 90.0 7_565 . ?
Sr1 Sr2 Sr1 90.0 16_566 3_556 ?
Sr1 Sr2 Sr1 90.0 16_566 7_565 ?
Sr1 Sr2 Sr1 90.0 2_565 . ?
Sr1 Sr2 Sr1 90.0 3_556 6_655 ?
Sr1 Sr2 Sr1 90.0 16_566 2_565 ?
Sr1 Sr2 Sr1 90.0 3_556 . ?
Sr1 Sr2 Sr1 180.0 3_556 2_565 ?
Sr1 Sr2 Sr1 90.0 . 6_655 ?
Sr1 Sr2 Sr1 90.0 16_566 6_655 ?
Sr1 Sr2 Sr1 90.0 2_565 6_655 ?
Sr1 Sr2 Sr1 90.0 7_565 2_565 ?
Sr1 Sr2 Sr1 180.0 7_565 6_655 ?


_olex2_submission_special_instructions 'No special instructions were received'
