# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fm3m_aMixed
_database_code_depnum_ccdc_archive 'CCDC 2168162'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba5.94 Cs1.06 I0.94 P20 Si12'
_chemical_formula_weight         2032.12

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.8615(6)
_cell_length_b                   15.8615(6)
_cell_length_c                   15.8615(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3990.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7617
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      32.6

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.46
_exptl_absorpt_coefficient_mu    8.673
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7617
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.633
_diffrn_reflns_theta_max         32.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             419
_reflns_number_gt                391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0075P)²+8.2526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         419
_refine_ls_number_parameters     24
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0115
_refine_ls_wR_factor_ref         0.0237
_refine_ls_wR_factor_gt          0.0233
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.500000 0.22165(4) 0.500000 0.00627(8) Uani 0.970(2) 8 d S T P . .
Cs11 Cs 0.500000 0.1950(11) 0.500000 0.00627(8) Uani 0.033(3) 8 d S T P . .
Cs1 Cs 0.500000 0.500000 0.500000 0.0089(6) Uani 0.867(16) 48 d S T P . .
Ba11 Ba 0.500000 0.500000 0.5323(19) 0.0089(6) Uani 0.020(2) 8 d S T P . .
I1 I 0.500000 0.000000 0.500000 0.00548(15) Uani 0.935(3) 48 d S T P . .
P1 P 0.500000 0.32757(3) 0.67243(3) 0.00458(11) Uani 1 4 d S T P . .
P2 P 0.33503(3) 0.16497(3) 0.66497(3) 0.00393(13) Uani 1 6 d S T P . .
Si1 Si 0.41214(4) 0.250000 0.750000 0.00379(12) 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 P1 3.2098(4) . ?
Ba1 P1 3.2098(4) 105_666 ?
Ba1 P1 3.2098(4) 106_565 ?
Ba1 P1 3.2098(4) 98_556 ?
Ba1 I1 3.5157(7) . ?
Ba1 Ba11 3.90(3) 105_666 ?
Ba1 Cs1 4.4151(7) . ?
Ba1 Ba11 4.445(4) 5 ?
Ba1 Ba11 4.445(4) 101_666 ?
Ba1 Ba11 4.445(4) 97_666 ?
Ba1 Ba11 4.445(4) . ?
Ba1 Cs11 4.683(12) 177_556 ?
Cs11 I1 3.094(17) . ?
Cs11 P1 3.450(10) . ?
Cs11 P1 3.450(10) 105_666 ?
Cs11 P1 3.450(10) 106_565 ?
Cs11 P1 3.450(10) 98_556 ?
Cs11 P2 3.731(2) 98_556 ?
Cs11 P2 3.731(2) 100_655 ?
Cs11 P2 3.731(2) 3_656 ?
Cs11 P2 3.731(2) . ?
Cs11 Si1 4.293(4) 105_666 ?
Cs11 Si1 4.293(3) 121_656 ?
Cs11 Si1 4.293(3) 106_565 ?
Cs1 Ba11 0.51(3) 105_666 ?
Cs1 Ba11 0.51(3) 9 ?
Cs1 Ba11 0.51(3) 101_666 ?
Cs1 Ba11 0.51(3) 5 ?
Cs1 Ba11 0.51(3) 97_666 ?
Cs1 Ba11 0.51(3) . ?
Cs1 P1 3.8679(6) . ?
Cs1 P1 3.8679(6) 106_565 ?
Cs1 P1 3.8679(6) 10_656 ?
Cs1 P1 3.8679(6) 102_655 ?
Cs1 P1 3.8679(6) 6_566 ?
Cs1 P1 3.8679(6) 98_556 ?
Ba11 Ba11 0.72(4) 105_666 ?
Ba11 Ba11 0.72(4) 101_666 ?
Ba11 Ba11 0.72(4) 9 ?
Ba11 Ba11 0.72(4) 5 ?
Ba11 Ba11 1.03(6) 97_666 ?
Ba11 P1 3.524(19) . ?
Ba11 P1 3.524(19) 6_566 ?
Ba11 P1 3.524(19) 2_665 ?
Ba11 P1 3.524(19) 101_666 ?
P1 Si1 2.2292(6) 121_656 ?
P1 Si1 2.2292(6) . ?
P2 Si1 2.2658(4) . ?
P2 Si1 2.2659(4) 78_456 ?
P2 Si1 2.2659(4) 82_546 ?
Si1 Si1 2.7870(12) 121_656 ?

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
P1 Ba1 P1 74.100(13) . 105_666 ?
P1 Ba1 P1 74.100(13) . 106_565 ?
P1 Ba1 P1 116.88(3) 105_666 106_565 ?
P1 Ba1 P1 116.88(3) . 98_556 ?
P1 Ba1 P1 74.101(13) 105_666 98_556 ?
P1 Ba1 P1 74.101(13) 106_565 98_556 ?
P1 Ba1 I1 121.561(14) . . ?
P1 Ba1 I1 121.561(14) 105_666 . ?
P1 Ba1 I1 121.561(14) 106_565 . ?
P1 Ba1 I1 121.561(14) 98_556 . ?
P1 Ba1 Ba11 58.439(14) . 105_666 ?
P1 Ba1 Ba11 58.439(14) 105_666 105_666 ?
P1 Ba1 Ba11 58.439(14) 106_565 105_666 ?
P1 Ba1 Ba11 58.439(14) 98_556 105_666 ?
I1 Ba1 Ba11 180.0 . 105_666 ?
P1 Ba1 Cs1 58.439(14) . . ?
P1 Ba1 Cs1 58.439(14) 105_666 . ?
P1 Ba1 Cs1 58.439(14) 106_565 . ?
P1 Ba1 Cs1 58.439(14) 98_556 . ?
I1 Ba1 Cs1 180.0 . . ?
Ba11 Ba1 Cs1 0.000(1) 105_666 . ?
P1 Ba1 Ba11 58.67(2) . 5 ?
P1 Ba1 Ba11 51.8(4) 105_666 5 ?
P1 Ba1 Ba11 65.1(4) 106_565 5 ?
P1 Ba1 Ba11 58.67(2) 98_556 5 ?
I1 Ba1 Ba11 173.4(4) . 5 ?
Ba11 Ba1 Ba11 6.6(4) 105_666 5 ?
Cs1 Ba1 Ba11 6.6(4) . 5 ?
P1 Ba1 Ba11 58.67(2) . 101_666 ?
P1 Ba1 Ba11 65.1(4) 105_666 101_666 ?
P1 Ba1 Ba11 51.8(4) 106_565 101_666 ?
P1 Ba1 Ba11 58.67(2) 98_556 101_666 ?
I1 Ba1 Ba11 173.4(4) . 101_666 ?
Ba11 Ba1 Ba11 6.6(4) 105_666 101_666 ?
Cs1 Ba1 Ba11 6.6(4) . 101_666 ?
Ba11 Ba1 Ba11 13.2(8) 5 101_666 ?
P1 Ba1 Ba11 65.1(4) . 97_666 ?
P1 Ba1 Ba11 58.67(2) 105_666 97_666 ?
P1 Ba1 Ba11 58.67(2) 106_565 97_666 ?
P1 Ba1 Ba11 51.8(4) 98_556 97_666 ?
I1 Ba1 Ba11 173.4(4) . 97_666 ?
Ba11 Ba1 Ba11 6.6(4) 105_666 97_666 ?
Cs1 Ba1 Ba11 6.6(4) . 97_666 ?
Ba11 Ba1 Ba11 9.4(5) 5 97_666 ?
Ba11 Ba1 Ba11 9.4(5) 101_666 97_666 ?
P1 Ba1 Ba11 51.8(4) . . ?
P1 Ba1 Ba11 58.67(2) 105_666 . ?
P1 Ba1 Ba11 58.67(2) 106_565 . ?
P1 Ba1 Ba11 65.1(4) 98_556 . ?
I1 Ba1 Ba11 173.4(4) . . ?
Ba11 Ba1 Ba11 6.6(4) 105_666 . ?
Cs1 Ba1 Ba11 6.6(4) . . ?
Ba11 Ba1 Ba11 9.4(5) 5 . ?
Ba11 Ba1 Ba11 9.4(5) 101_666 . ?
Ba11 Ba1 Ba11 13.2(8) 97_666 . ?
P1 Ba1 Cs11 113.14(6) . 177_556 ?
P1 Ba1 Cs11 162.91(14) 105_666 177_556 ?
P1 Ba1 Cs11 80.21(16) 106_565 177_556 ?
P1 Ba1 Cs11 113.14(6) 98_556 177_556 ?
I1 Ba1 Cs11 41.35(15) . 177_556 ?
Ba11 Ba1 Cs11 138.65(15) 105_666 177_556 ?
Cs1 Ba1 Cs11 138.65(15) . 177_556 ?
Ba11 Ba1 Cs11 145.3(5) 5 177_556 ?
Ba11 Ba1 Cs11 132.0(3) 101_666 177_556 ?
Ba11 Ba1 Cs11 138.22(11) 97_666 177_556 ?
Ba11 Ba1 Cs11 138.22(11) . 177_556 ?
I1 Cs11 P1 127.5(2) . . ?
I1 Cs11 P1 127.5(2) . 105_666 ?
P1 Cs11 P1 68.2(2) . 105_666 ?
I1 Cs11 P1 127.5(2) . 106_565 ?
P1 Cs11 P1 68.2(2) . 106_565 ?
P1 Cs11 P1 104.9(5) 105_666 106_565 ?
I1 Cs11 P1 127.5(2) . 98_556 ?
P1 Cs11 P1 104.9(5) . 98_556 ?
P1 Cs11 P1 68.2(2) 105_666 98_556 ?
P1 Cs11 P1 68.2(2) 106_565 98_556 ?
I1 Cs11 P2 82.7(3) . 98_556 ?
P1 Cs11 P2 129.3(3) . 98_556 ?
P1 Cs11 P2 129.3(3) 105_666 98_556 ?
P1 Cs11 P2 61.44(7) 106_565 98_556 ?
P1 Cs11 P2 61.44(7) 98_556 98_556 ?
I1 Cs11 P2 82.7(3) . 100_655 ?
P1 Cs11 P2 61.44(7) . 100_655 ?
P1 Cs11 P2 61.44(7) 105_666 100_655 ?
P1 Cs11 P2 129.3(3) 106_565 100_655 ?
P1 Cs11 P2 129.3(3) 98_556 100_655 ?
P2 Cs11 P2 165.3(5) 98_556 100_655 ?
I1 Cs11 P2 82.7(3) . 3_656 ?
P1 Cs11 P2 129.3(3) . 3_656 ?
P1 Cs11 P2 61.44(7) 105_666 3_656 ?
P1 Cs11 P2 129.3(3) 106_565 3_656 ?
P1 Cs11 P2 61.44(7) 98_556 3_656 ?
P2 Cs11 P2 89.06(7) 98_556 3_656 ?
P2 Cs11 P2 89.06(7) 100_655 3_656 ?
I1 Cs11 P2 82.7(3) . . ?
P1 Cs11 P2 61.44(7) . . ?
P1 Cs11 P2 129.3(3) 105_666 . ?
P1 Cs11 P2 61.44(7) 106_565 . ?
P1 Cs11 P2 129.3(3) 98_556 . ?
P2 Cs11 P2 89.06(7) 98_556 . ?
P2 Cs11 P2 89.06(7) 100_655 . ?
P2 Cs11 P2 165.3(5) 3_656 . ?
I1 Cs11 Si1 101.7(2) . 105_666 ?
P1 Cs11 Si1 67.60(12) . 105_666 ?
P1 Cs11 Si1 31.11(2) 105_666 105_666 ?
P1 Cs11 Si1 127.5(4) 106_565 105_666 ?
P1 Cs11 Si1 97.7(2) 98_556 105_666 ?
P2 Cs11 Si1 154.35(8) 98_556 105_666 ?
P2 Cs11 Si1 31.84(3) 100_655 105_666 ?
P2 Cs11 Si1 66.78(2) 3_656 105_666 ?
P2 Cs11 Si1 116.50(3) . 105_666 ?
I1 Cs11 Si1 101.7(2) . 121_656 ?
P1 Cs11 Si1 31.11(2) . 121_656 ?
P1 Cs11 Si1 67.60(12) 105_666 121_656 ?
P1 Cs11 Si1 97.7(2) 106_565 121_656 ?
P1 Cs11 Si1 127.5(4) 98_556 121_656 ?
P2 Cs11 Si1 154.35(8) 98_556 121_656 ?
P2 Cs11 Si1 31.84(3) 100_655 121_656 ?
P2 Cs11 Si1 116.50(3) 3_656 121_656 ?
P2 Cs11 Si1 66.78(2) . 121_656 ?
Si1 Cs11 Si1 50.13(5) 105_666 121_656 ?
I1 Cs11 Si1 101.7(2) . 106_565 ?
P1 Cs11 Si1 97.7(2) . 106_565 ?
P1 Cs11 Si1 127.5(4) 105_666 106_565 ?
P1 Cs11 Si1 31.11(2) 106_565 106_565 ?
P1 Cs11 Si1 67.60(12) 98_556 106_565 ?
P2 Cs11 Si1 31.84(3) 98_556 106_565 ?
P2 Cs11 Si1 154.35(8) 100_655 106_565 ?
P2 Cs11 Si1 116.50(3) 3_656 106_565 ?
P2 Cs11 Si1 66.78(2) . 106_565 ?
Si1 Cs11 Si1 156.6(4) 105_666 106_565 ?
Si1 Cs11 Si1 123.95(18) 121_656 106_565 ?
Ba11 Cs1 Ba11 180.000(12) 105_666 9 ?
Ba11 Cs1 Ba11 90.00(3) 105_666 101_666 ?
Ba11 Cs1 Ba11 90.000(17) 9 101_666 ?
Ba11 Cs1 Ba11 90.000(6) 105_666 5 ?
Ba11 Cs1 Ba11 90.00(3) 9 5 ?
Ba11 Cs1 Ba11 180.0 101_666 5 ?
Ba11 Cs1 Ba11 90.000(6) 105_666 97_666 ?
Ba11 Cs1 Ba11 90.000(5) 9 97_666 ?
Ba11 Cs1 Ba11 90.000(12) 101_666 97_666 ?
Ba11 Cs1 Ba11 90.000(11) 5 97_666 ?
Ba11 Cs1 Ba11 90.000(6) 105_666 . ?
Ba11 Cs1 Ba11 90.000(6) 9 . ?
Ba11 Cs1 Ba11 90.000(11) 101_666 . ?
Ba11 Cs1 Ba11 90.000(12) 5 . ?
Ba11 Cs1 Ba11 180.00(4) 97_666 . ?
Ba11 Cs1 P1 45.0 105_666 . ?
Ba11 Cs1 P1 135.0 9 . ?
Ba11 Cs1 P1 90.000(4) 101_666 . ?
Ba11 Cs1 P1 90.000(4) 5 . ?
Ba11 Cs1 P1 135.000(6) 97_666 . ?
Ba11 Cs1 P1 45.000(6) . . ?
Ba11 Cs1 P1 45.000(11) 105_666 106_565 ?
Ba11 Cs1 P1 135.000(11) 9 106_565 ?
Ba11 Cs1 P1 45.000(6) 101_666 106_565 ?
Ba11 Cs1 P1 135.000(6) 5 106_565 ?
Ba11 Cs1 P1 90.000(12) 97_666 106_565 ?
Ba11 Cs1 P1 90.000(12) . 106_565 ?
P1 Cs1 P1 60.0 . 106_565 ?
Ba11 Cs1 P1 135.000(11) 105_666 10_656 ?
Ba11 Cs1 P1 45.000(11) 9 10_656 ?
Ba11 Cs1 P1 135.000(6) 101_666 10_656 ?
Ba11 Cs1 P1 45.000(6) 5 10_656 ?
Ba11 Cs1 P1 90.000(12) 97_666 10_656 ?
Ba11 Cs1 P1 90.000(12) . 10_656 ?
P1 Cs1 P1 120.0 . 10_656 ?
P1 Cs1 P1 180.0 106_565 10_656 ?
Ba11 Cs1 P1 90.000(8) 105_666 102_655 ?
Ba11 Cs1 P1 90.000(7) 9 102_655 ?
Ba11 Cs1 P1 45.0 101_666 102_655 ?
Ba11 Cs1 P1 135.0 5 102_655 ?
Ba11 Cs1 P1 45.000(11) 97_666 102_655 ?
Ba11 Cs1 P1 135.000(11) . 102_655 ?
P1 Cs1 P1 120.0 . 102_655 ?
P1 Cs1 P1 60.0 106_565 102_655 ?
P1 Cs1 P1 120.0 10_656 102_655 ?
Ba11 Cs1 P1 90.000(8) 105_666 6_566 ?
Ba11 Cs1 P1 90.000(7) 9 6_566 ?
Ba11 Cs1 P1 135.0 101_666 6_566 ?
Ba11 Cs1 P1 45.0 5 6_566 ?
Ba11 Cs1 P1 135.000(11) 97_666 6_566 ?
Ba11 Cs1 P1 45.000(11) . 6_566 ?
P1 Cs1 P1 60.0 . 6_566 ?
P1 Cs1 P1 120.0 106_565 6_566 ?
P1 Cs1 P1 60.0 10_656 6_566 ?
P1 Cs1 P1 180.0 102_655 6_566 ?
Ba11 Cs1 P1 45.0 105_666 98_556 ?
Ba11 Cs1 P1 135.0 9 98_556 ?
Ba11 Cs1 P1 90.000(5) 101_666 98_556 ?
Ba11 Cs1 P1 90.000(4) 5 98_556 ?
Ba11 Cs1 P1 45.000(6) 97_666 98_556 ?
Ba11 Cs1 P1 135.000(6) . 98_556 ?
P1 Cs1 P1 90.0 . 98_556 ?
P1 Cs1 P1 60.0 106_565 98_556 ?
P1 Cs1 P1 120.0 10_656 98_556 ?
P1 Cs1 P1 60.0 102_655 98_556 ?
P1 Cs1 P1 120.0 6_566 98_556 ?
Cs1 Ba11 Ba11 44.999(3) . 105_666 ?
Cs1 Ba11 Ba11 44.999(6) . 101_666 ?
Ba11 Ba11 Ba11 60.0 105_666 101_666 ?
Cs1 Ba11 Ba11 44.999(3) . 9 ?
Ba11 Ba11 Ba11 89.998(3) 105_666 9 ?
Ba11 Ba11 Ba11 59.999(6) 101_666 9 ?
Cs1 Ba11 Ba11 44.999(5) . 5 ?
Ba11 Ba11 Ba11 59.999(10) 105_666 5 ?
Ba11 Ba11 Ba11 89.998(4) 101_666 5 ?
Ba11 Ba11 Ba11 59.999(10) 9 5 ?
Cs1 Ba11 Ba11 0.000(6) . 97_666 ?
Ba11 Ba11 Ba11 44.999(3) 105_666 97_666 ?
Ba11 Ba11 Ba11 44.999(5) 101_666 97_666 ?
Ba11 Ba11 Ba11 44.999(2) 9 97_666 ?
Ba11 Ba11 Ba11 44.999(6) 5 97_666 ?
Cs1 Ba11 P1 129.1(4) . . ?
Ba11 Ba11 P1 84.1(4) 105_666 . ?
Ba11 Ba11 P1 116.5(2) 101_666 . ?
Ba11 Ba11 P1 174.1(4) 9 . ?
Ba11 Ba11 P1 116.5(2) 5 . ?
Ba11 Ba11 P1 129.1(4) 97_666 . ?
Cs1 Ba11 P1 129.1(4) . 6_566 ?
Ba11 Ba11 P1 116.5(2) 105_666 6_566 ?
Ba11 Ba11 P1 174.1(4) 101_666 6_566 ?
Ba11 Ba11 P1 116.5(2) 9 6_566 ?
Ba11 Ba11 P1 84.1(4) 5 6_566 ?
Ba11 Ba11 P1 129.1(4) 97_666 6_566 ?
P1 Ba11 P1 66.6(4) . 6_566 ?
Cs1 Ba11 P1 129.1(4) . 2_665 ?
Ba11 Ba11 P1 174.1(4) 105_666 2_665 ?
Ba11 Ba11 P1 116.5(2) 101_666 2_665 ?
Ba11 Ba11 P1 84.1(4) 9 2_665 ?
Ba11 Ba11 P1 116.5(2) 5 2_665 ?
Ba11 Ba11 P1 129.1(4) 97_666 2_665 ?
P1 Ba11 P1 101.8(7) . 2_665 ?
P1 Ba11 P1 66.6(4) 6_566 2_665 ?
Cs1 Ba11 P1 129.1(4) . 101_666 ?
Ba11 Ba11 P1 116.5(2) 105_666 101_666 ?
Ba11 Ba11 P1 84.1(4) 101_666 101_666 ?
Ba11 Ba11 P1 116.5(2) 9 101_666 ?
Ba11 Ba11 P1 174.1(4) 5 101_666 ?
Ba11 Ba11 P1 129.1(4) 97_666 101_666 ?
P1 Ba11 P1 66.6(4) . 101_666 ?
P1 Ba11 P1 101.8(7) 6_566 101_666 ?
P1 Ba11 P1 66.6(4) 2_665 101_666 ?
Cs1 Ba11 Ba1 180.0 . 101_666 ?
Ba11 Ba11 Ba1 135.001(2) 105_666 101_666 ?
Ba11 Ba11 Ba1 135.001(6) 101_666 101_666 ?
Ba11 Ba11 Ba1 135.001(2) 9 101_666 ?
Ba11 Ba11 Ba1 135.001(6) 5 101_666 ?
Ba11 Ba11 Ba1 180.0 97_666 101_666 ?
P1 Ba11 Ba1 50.9(4) . 101_666 ?
P1 Ba11 Ba1 50.9(4) 6_566 101_666 ?
P1 Ba11 Ba1 50.9(4) 2_665 101_666 ?
P1 Ba11 Ba1 50.9(4) 101_666 101_666 ?
Cs1 Ba11 Cs11 180.0 . 101_666 ?
Ba11 Ba11 Cs11 135.001(1) 105_666 101_666 ?
Ba11 Ba11 Cs11 135.001(4) 101_666 101_666 ?
Ba11 Ba11 Cs11 135.001(2) 9 101_666 ?
Ba11 Ba11 Cs11 135.001(4) 5 101_666 ?
Ba11 Ba11 Cs11 180.0 97_666 101_666 ?
P1 Ba11 Cs11 50.9(4) . 101_666 ?
P1 Ba11 Cs11 50.9(4) 6_566 101_666 ?
P1 Ba11 Cs11 50.9(4) 2_665 101_666 ?
P1 Ba11 Cs11 50.9(4) 101_666 101_666 ?
Ba1 Ba11 Cs11 0.0 101_666 101_666 ?
Cs11 I1 Cs11 90.000(1) . 177_556 ?
Cs11 I1 Cs11 90.000(2) . 81_545 ?
Cs11 I1 Cs11 180.0 177_556 81_545 ?
Cs11 I1 Cs11 90.0 . 125_655 ?
Cs11 I1 Cs11 90.000(1) 177_556 125_655 ?
Cs11 I1 Cs11 90.0 81_545 125_655 ?
Cs11 I1 Cs11 90.0 . 29_545 ?
Cs11 I1 Cs11 90.000(1) 177_556 29_545 ?
Cs11 I1 Cs11 90.0 81_545 29_545 ?
Cs11 I1 Cs11 180.0 125_655 29_545 ?
Cs11 I1 Cs11 180.0 . 97_656 ?
Cs11 I1 Cs11 90.000(2) 177_556 97_656 ?
Cs11 I1 Cs11 90.0 81_545 97_656 ?
Cs11 I1 Cs11 90.000(1) 125_655 97_656 ?
Cs11 I1 Cs11 90.0 29_545 97_656 ?
Cs11 I1 Ba1 0.000(1) . . ?
Cs11 I1 Ba1 90.000(1) 177_556 . ?
Cs11 I1 Ba1 90.0 81_545 . ?
Cs11 I1 Ba1 90.000(1) 125_655 . ?
Cs11 I1 Ba1 90.000(1) 29_545 . ?
Cs11 I1 Ba1 180.0 97_656 . ?
Cs11 I1 Ba1 90.000(1) . 177_556 ?
Cs11 I1 Ba1 0.000(1) 177_556 177_556 ?
Cs11 I1 Ba1 180.0 81_545 177_556 ?
Cs11 I1 Ba1 90.000(1) 125_655 177_556 ?
Cs11 I1 Ba1 90.000(1) 29_545 177_556 ?
Cs11 I1 Ba1 90.000(1) 97_656 177_556 ?
Ba1 I1 Ba1 90.0 . 177_556 ?
Cs11 I1 Ba1 90.000(1) . 81_545 ?
Cs11 I1 Ba1 180.0 177_556 81_545 ?
Cs11 I1 Ba1 0.000(1) 81_545 81_545 ?
Cs11 I1 Ba1 90.000(1) 125_655 81_545 ?
Cs11 I1 Ba1 90.000(1) 29_545 81_545 ?
Cs11 I1 Ba1 90.000(1) 97_656 81_545 ?
Ba1 I1 Ba1 90.0 . 81_545 ?
Ba1 I1 Ba1 180.0 177_556 81_545 ?
Cs11 I1 Ba1 90.0 . 125_655 ?
Cs11 I1 Ba1 90.0 177_556 125_655 ?
Cs11 I1 Ba1 90.0 81_545 125_655 ?
Cs11 I1 Ba1 0.000(1) 125_655 125_655 ?
Cs11 I1 Ba1 180.0 29_545 125_655 ?
Cs11 I1 Ba1 90.0 97_656 125_655 ?
Ba1 I1 Ba1 90.0 . 125_655 ?
Ba1 I1 Ba1 90.0 177_556 125_655 ?
Ba1 I1 Ba1 90.0 81_545 125_655 ?
Cs11 I1 Ba1 90.0 . 29_545 ?
Cs11 I1 Ba1 90.0 177_556 29_545 ?
Cs11 I1 Ba1 90.0 81_545 29_545 ?
Cs11 I1 Ba1 180.0 125_655 29_545 ?
Cs11 I1 Ba1 0.000(1) 29_545 29_545 ?
Cs11 I1 Ba1 90.0 97_656 29_545 ?
Ba1 I1 Ba1 90.0 . 29_545 ?
Ba1 I1 Ba1 90.0 177_556 29_545 ?
Ba1 I1 Ba1 90.0 81_545 29_545 ?
Ba1 I1 Ba1 180.0 125_655 29_545 ?
Cs11 I1 Ba1 180.0 . 97_656 ?
Cs11 I1 Ba1 90.000(1) 177_556 97_656 ?
Cs11 I1 Ba1 90.0 81_545 97_656 ?
Cs11 I1 Ba1 90.000(1) 125_655 97_656 ?
Cs11 I1 Ba1 90.000(1) 29_545 97_656 ?
Cs11 I1 Ba1 0.0 97_656 97_656 ?
Ba1 I1 Ba1 180.0 . 97_656 ?
Ba1 I1 Ba1 90.0 177_556 97_656 ?
Ba1 I1 Ba1 90.0 81_545 97_656 ?
Ba1 I1 Ba1 90.0 125_655 97_656 ?
Ba1 I1 Ba1 90.0 29_545 97_656 ?
Si1 P1 Si1 77.38(3) 121_656 . ?
Si1 P1 Ba1 100.452(10) 121_656 . ?
Si1 P1 Ba1 100.451(10) . . ?
Si1 P1 Ba1 100.452(10) 121_656 101_666 ?
Si1 P1 Ba1 100.451(10) . 101_666 ?
Ba1 P1 Ba1 153.12(3) . 101_666 ?
Si1 P1 Cs11 95.81(18) 121_656 101_666 ?
Si1 P1 Cs11 95.81(18) . 101_666 ?
Ba1 P1 Cs11 159.1(2) . 101_666 ?
Ba1 P1 Cs11 6.0(2) 101_666 101_666 ?
Si1 P1 Cs11 95.81(18) 121_656 . ?
Si1 P1 Cs11 95.81(18) . . ?
Ba1 P1 Cs11 6.0(2) . . ?
Ba1 P1 Cs11 159.1(2) 101_666 . ?
Cs11 P1 Cs11 165.1(5) 101_666 . ?
Si1 P1 Ba11 140.93(5) 121_656 . ?
Si1 P1 Ba11 140.93(5) . . ?
Ba1 P1 Ba11 82.5(4) . . ?
Ba1 P1 Ba11 70.7(4) 101_666 . ?
Cs11 P1 Ba11 76.6(2) 101_666 . ?
Cs11 P1 Ba11 88.4(6) . . ?
Si1 P1 Ba11 140.93(5) 121_656 105_666 ?
Si1 P1 Ba11 140.93(5) . 105_666 ?
Ba1 P1 Ba11 70.7(4) . 105_666 ?
Ba1 P1 Ba11 82.5(4) 101_666 105_666 ?
Cs11 P1 Ba11 88.4(6) 101_666 105_666 ?
Cs11 P1 Ba11 76.6(2) . 105_666 ?
Ba11 P1 Ba11 11.8(7) . 105_666 ?
Si1 P1 Cs1 141.310(15) 121_656 . ?
Si1 P1 Cs1 141.309(15) . . ?
Ba1 P1 Cs1 76.561(14) . . ?
Ba1 P1 Cs1 76.561(14) 101_666 . ?
Cs11 P1 Cs1 82.5(2) 101_666 . ?
Cs11 P1 Cs1 82.5(2) . . ?
Ba11 P1 Cs1 5.9(4) . . ?
Ba11 P1 Cs1 5.9(4) 105_666 . ?
Si1 P2 Si1 106.76(2) . 78_456 ?
Si1 P2 Si1 106.76(2) . 82_546 ?
Si1 P2 Si1 106.76(2) 78_456 82_546 ?
Si1 P2 Cs11 87.87(16) . . ?
Si1 P2 Cs11 154.7(3) 78_456 . ?
Si1 P2 Cs11 87.87(16) 82_546 . ?
Si1 P2 Cs11 154.7(3) . 177_556 ?
Si1 P2 Cs11 87.87(16) 78_456 177_556 ?
Si1 P2 Cs11 87.87(16) 82_546 177_556 ?
Cs11 P2 Cs11 71.8(4) . 177_556 ?
Si1 P2 Cs11 87.87(16) . 29_545 ?
Si1 P2 Cs11 87.87(16) 78_456 29_545 ?
Si1 P2 Cs11 154.7(3) 82_546 29_545 ?
Cs11 P2 Cs11 71.8(4) . 29_545 ?
Cs11 P2 Cs11 71.8(4) 177_556 29_545 ?
P1 Si1 P1 102.62(3) 121_656 . ?
P1 Si1 P2 109.722(10) 121_656 . ?
P1 Si1 P2 109.722(10) . . ?
P1 Si1 P2 109.722(10) 121_656 28_556 ?
P1 Si1 P2 109.722(10) . 28_556 ?
P2 Si1 P2 114.66(4) . 28_556 ?
P1 Si1 Si1 51.309(15) 121_656 121_656 ?
P1 Si1 Si1 51.309(15) . 121_656 ?
P2 Si1 Si1 122.67(2) . 121_656 ?
P2 Si1 Si1 122.67(2) 28_556 121_656 ?
P1 Si1 Cs11 53.08(19) 121_656 121_656 ?
P1 Si1 Cs11 101.23(14) . 121_656 ?
P2 Si1 Cs11 147.78(18) . 121_656 ?
P2 Si1 Cs11 60.30(13) 28_556 121_656 ?
Si1 Si1 Cs11 71.056(18) 121_656 121_656 ?
P1 Si1 Cs11 101.23(14) 121_656 101_666 ?
P1 Si1 Cs11 53.08(19) . 101_666 ?
P2 Si1 Cs11 147.78(18) . 101_666 ?
P2 Si1 Cs11 60.30(13) 28_556 101_666 ?
Si1 Si1 Cs11 71.056(19) 121_656 101_666 ?
Cs11 Si1 Cs11 61.3(4) 121_656 101_666 ?
P1 Si1 Cs11 53.08(19) 121_656 29_545 ?
P1 Si1 Cs11 101.23(14) . 29_545 ?
P2 Si1 Cs11 60.30(13) . 29_545 ?
P2 Si1 Cs11 147.78(18) 28_556 29_545 ?
Si1 Si1 Cs11 71.056(18) 121_656 29_545 ?
Cs11 Si1 Cs11 105.7(4) 121_656 29_545 ?
Cs11 Si1 Cs11 142.11(4) 101_666 29_545 ?
P1 Si1 Cs11 101.23(14) 121_656 . ?
P1 Si1 Cs11 53.08(19) . . ?
P2 Si1 Cs11 60.30(13) . . ?
P2 Si1 Cs11 147.78(18) 28_556 . ?
Si1 Si1 Cs11 71.056(18) 121_656 . ?
Cs11 Si1 Cs11 142.11(4) 121_656 . ?
Cs11 Si1 Cs11 105.7(4) 101_666 . ?
Cs11 Si1 Cs11 61.3(4) 29_545 . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_PY542_CsSrSiPCl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168164'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Cs P20 Si12 Sr6'
_chemical_formula_weight         1650.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.6693(7)
_cell_length_b                   15.6693(7)
_cell_length_c                   15.6693(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3847.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5884
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.850
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    10.478
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5884
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.600
_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             270
_reflns_number_gt                250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+47.7928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         270
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0527
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.500000 0.500000 0.500000 0.0077(3) Uani 1 48 d S T P . .
Sr1 Sr 0.500000 0.2247(6) 0.500000 0.0101(7) Uani 0.93(4) 8 d S T P . .
Sr11 Sr 0.500000 0.202(5) 0.500000 0.0101(7) Uani 0.07(4) 8 d S T P . .
P1 P 0.500000 0.32902(6) 0.67098(6) 0.0054(3) Uani 1 4 d S T P . .
P2 P 0.33611(6) 0.16389(6) 0.66389(6) 0.0076(4) Uani 1 6 d S T P . .
Si1 Si 0.41237(8) 0.250000 0.750000 0.0051(3) Uani 1 4 d S T P . .
Cl1 Cl 0.500000 0.000000 0.500000 0.067(3) 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
Cs1 P1 3.7889(13) . ?
Cs1 P1 3.7889(13) 106_565 ?
Cs1 P1 3.7889(13) 10_656 ?
Cs1 P1 3.7889(13) 102_655 ?
Cs1 P1 3.7889(13) 6_566 ?
Cs1 P1 3.7889(13) 98_556 ?
Cs1 P1 3.7889(13) 2_665 ?
Cs1 P1 3.7889(13) 105_666 ?
Cs1 P1 3.7889(13) 9 ?
Cs1 P1 3.7889(13) 101_666 ?
Cs1 P1 3.7889(13) 5 ?
Cs1 P1 3.7889(13) 97_666 ?
Sr1 P1 3.138(5) . ?
Sr1 P1 3.138(5) 105_666 ?
Sr1 P1 3.138(5) 106_565 ?
Sr1 P1 3.138(5) 98_556 ?
Sr1 Cl1 3.521(10) . ?
Sr1 Sr11 4.74(6) 125_655 ?
Sr1 Sr11 4.74(6) 177_556 ?
Sr1 Sr11 4.74(6) 29_545 ?
Sr1 Sr11 4.74(6) 81_545 ?
Sr11 Cl1 3.17(8) . ?
Sr11 P1 3.33(5) . ?
Sr11 P1 3.33(5) 105_666 ?
Sr11 P1 3.33(5) 106_565 ?
Sr11 P1 3.33(5) 98_556 ?
Sr11 P2 3.681(13) . ?
Sr11 P2 3.681(13) 98_556 ?
Sr11 P2 3.681(13) 100_655 ?
Sr11 P2 3.681(13) 3_656 ?
Sr11 Sr11 4.48(11) 177_556 ?
Sr11 Sr11 4.48(11) 125_655 ?
Sr11 Sr11 4.48(11) 29_545 ?
P1 Si1 2.2252(13) 121_656 ?
P1 Si1 2.2252(13) . ?
P2 Si1 2.2515(10) . ?
P2 Si1 2.2515(10) 82_546 ?
P2 Si1 2.2515(10) 78_456 ?
Si1 Si1 2.746(3) 121_656 ?

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
P1 Cs1 P1 60.0 . 106_565 ?
P1 Cs1 P1 120.0 . 10_656 ?
P1 Cs1 P1 180.0 106_565 10_656 ?
P1 Cs1 P1 120.0 . 102_655 ?
P1 Cs1 P1 60.0 106_565 102_655 ?
P1 Cs1 P1 120.0 10_656 102_655 ?
P1 Cs1 P1 60.0 . 6_566 ?
P1 Cs1 P1 120.0 106_565 6_566 ?
P1 Cs1 P1 60.0 10_656 6_566 ?
P1 Cs1 P1 180.0 102_655 6_566 ?
P1 Cs1 P1 90.0 . 98_556 ?
P1 Cs1 P1 60.0 106_565 98_556 ?
P1 Cs1 P1 120.0 10_656 98_556 ?
P1 Cs1 P1 60.0 102_655 98_556 ?
P1 Cs1 P1 120.0 6_566 98_556 ?
P1 Cs1 P1 90.0 . 2_665 ?
P1 Cs1 P1 120.0 106_565 2_665 ?
P1 Cs1 P1 60.0 10_656 2_665 ?
P1 Cs1 P1 120.0 102_655 2_665 ?
P1 Cs1 P1 60.0 6_566 2_665 ?
P1 Cs1 P1 180.0 98_556 2_665 ?
P1 Cs1 P1 60.0 . 105_666 ?
P1 Cs1 P1 90.0 106_565 105_666 ?
P1 Cs1 P1 90.0 10_656 105_666 ?
P1 Cs1 P1 120.0 102_655 105_666 ?
P1 Cs1 P1 60.0 6_566 105_666 ?
P1 Cs1 P1 60.0 98_556 105_666 ?
P1 Cs1 P1 120.0 2_665 105_666 ?
P1 Cs1 P1 120.0 . 9 ?
P1 Cs1 P1 90.0 106_565 9 ?
P1 Cs1 P1 90.0 10_656 9 ?
P1 Cs1 P1 60.0 102_655 9 ?
P1 Cs1 P1 120.0 6_566 9 ?
P1 Cs1 P1 120.0 98_556 9 ?
P1 Cs1 P1 60.0 2_665 9 ?
P1 Cs1 P1 180.0 105_666 9 ?
P1 Cs1 P1 60.0 . 101_666 ?
P1 Cs1 P1 60.0 106_565 101_666 ?
P1 Cs1 P1 120.0 10_656 101_666 ?
P1 Cs1 P1 90.0 102_655 101_666 ?
P1 Cs1 P1 90.0 6_566 101_666 ?
P1 Cs1 P1 120.0 98_556 101_666 ?
P1 Cs1 P1 60.0 2_665 101_666 ?
P1 Cs1 P1 120.0 105_666 101_666 ?
P1 Cs1 P1 60.0 9 101_666 ?
P1 Cs1 P1 120.0 . 5 ?
P1 Cs1 P1 120.0 106_565 5 ?
P1 Cs1 P1 60.0 10_656 5 ?
P1 Cs1 P1 90.0 102_655 5 ?
P1 Cs1 P1 90.0 6_566 5 ?
P1 Cs1 P1 60.0 98_556 5 ?
P1 Cs1 P1 120.0 2_665 5 ?
P1 Cs1 P1 60.0 105_666 5 ?
P1 Cs1 P1 120.0 9 5 ?
P1 Cs1 P1 180.0 101_666 5 ?
P1 Cs1 P1 180.0 . 97_666 ?
P1 Cs1 P1 120.0 106_565 97_666 ?
P1 Cs1 P1 60.0 10_656 97_666 ?
P1 Cs1 P1 60.0 102_655 97_666 ?
P1 Cs1 P1 120.0 6_566 97_666 ?
P1 Cs1 P1 90.0 98_556 97_666 ?
P1 Cs1 P1 90.0 2_665 97_666 ?
P1 Cs1 P1 120.0 105_666 97_666 ?
P1 Cs1 P1 60.0 9 97_666 ?
P1 Cs1 P1 120.0 101_666 97_666 ?
P1 Cs1 P1 60.0 5 97_666 ?
P1 Sr1 P1 74.26(14) . 105_666 ?
P1 Sr1 P1 74.26(14) . 106_565 ?
P1 Sr1 P1 117.2(3) 105_666 106_565 ?
P1 Sr1 P1 117.2(3) . 98_556 ?
P1 Sr1 P1 74.26(14) 105_666 98_556 ?
P1 Sr1 P1 74.26(14) 106_565 98_556 ?
P1 Sr1 Cl1 121.39(15) . . ?
P1 Sr1 Cl1 121.39(15) 105_666 . ?
P1 Sr1 Cl1 121.39(15) 106_565 . ?
P1 Sr1 Cl1 121.39(15) 98_556 . ?
P1 Sr1 Cs1 58.61(15) . . ?
P1 Sr1 Cs1 58.61(15) 105_666 . ?
P1 Sr1 Cs1 58.61(15) 106_565 . ?
P1 Sr1 Cs1 58.61(15) 98_556 . ?
Cl1 Sr1 Cs1 180.0 . . ?
P1 Sr1 Sr11 163.4(5) . 125_655 ?
P1 Sr1 Sr11 112.8(3) 105_666 125_655 ?
P1 Sr1 Sr11 112.8(3) 106_565 125_655 ?
P1 Sr1 Sr11 79.4(8) 98_556 125_655 ?
Cl1 Sr1 Sr11 42.0(6) . 125_655 ?
Cs1 Sr1 Sr11 138.0(6) . 125_655 ?
P1 Sr1 Sr11 112.8(3) . 177_556 ?
P1 Sr1 Sr11 163.4(5) 105_666 177_556 ?
P1 Sr1 Sr11 79.4(8) 106_565 177_556 ?
P1 Sr1 Sr11 112.8(3) 98_556 177_556 ?
Cl1 Sr1 Sr11 42.0(6) . 177_556 ?
Cs1 Sr1 Sr11 138.0(6) . 177_556 ?
Sr11 Sr1 Sr11 56.5(8) 125_655 177_556 ?
P1 Sr1 Sr11 79.4(8) . 29_545 ?
P1 Sr1 Sr11 112.8(3) 105_666 29_545 ?
P1 Sr1 Sr11 112.8(3) 106_565 29_545 ?
P1 Sr1 Sr11 163.4(5) 98_556 29_545 ?
Cl1 Sr1 Sr11 42.0(6) . 29_545 ?
Cs1 Sr1 Sr11 138.0(6) . 29_545 ?
Sr11 Sr1 Sr11 84.0(13) 125_655 29_545 ?
Sr11 Sr1 Sr11 56.5(8) 177_556 29_545 ?
P1 Sr1 Sr11 112.8(3) . 81_545 ?
P1 Sr1 Sr11 79.4(8) 105_666 81_545 ?
P1 Sr1 Sr11 163.4(5) 106_565 81_545 ?
P1 Sr1 Sr11 112.8(3) 98_556 81_545 ?
Cl1 Sr1 Sr11 42.0(6) . 81_545 ?
Cs1 Sr1 Sr11 138.0(6) . 81_545 ?
Sr11 Sr1 Sr11 56.5(8) 125_655 81_545 ?
Sr11 Sr1 Sr11 84.0(13) 177_556 81_545 ?
Sr11 Sr1 Sr11 56.5(8) 29_545 81_545 ?
Cl1 Sr11 P1 126.5(11) . . ?
Cl1 Sr11 P1 126.5(11) . 105_666 ?
P1 Sr11 P1 69.2(11) . 105_666 ?
Cl1 Sr11 P1 126.5(11) . 106_565 ?
P1 Sr11 P1 69.2(11) . 106_565 ?
P1 Sr11 P1 107(2) 105_666 106_565 ?
Cl1 Sr11 P1 126.5(11) . 98_556 ?
P1 Sr11 P1 107(2) . 98_556 ?
P1 Sr11 P1 69.2(11) 105_666 98_556 ?
P1 Sr11 P1 69.2(11) 106_565 98_556 ?
Cl1 Sr11 P2 80.6(12) . . ?
P1 Sr11 P2 62.4(3) . . ?
P1 Sr11 P2 131.1(12) 105_666 . ?
P1 Sr11 P2 62.4(3) 106_565 . ?
P1 Sr11 P2 131.1(12) 98_556 . ?
Cl1 Sr11 P2 80.6(12) . 98_556 ?
P1 Sr11 P2 131.1(12) . 98_556 ?
P1 Sr11 P2 131.1(12) 105_666 98_556 ?
P1 Sr11 P2 62.4(3) 106_565 98_556 ?
P1 Sr11 P2 62.4(3) 98_556 98_556 ?
P2 Sr11 P2 88.5(4) . 98_556 ?
Cl1 Sr11 P2 80.6(12) . 100_655 ?
P1 Sr11 P2 62.4(3) . 100_655 ?
P1 Sr11 P2 62.4(3) 105_666 100_655 ?
P1 Sr11 P2 131.1(12) 106_565 100_655 ?
P1 Sr11 P2 131.1(12) 98_556 100_655 ?
P2 Sr11 P2 88.5(4) . 100_655 ?
P2 Sr11 P2 161(2) 98_556 100_655 ?
Cl1 Sr11 P2 80.6(12) . 3_656 ?
P1 Sr11 P2 131.1(12) . 3_656 ?
P1 Sr11 P2 62.4(3) 105_666 3_656 ?
P1 Sr11 P2 131.1(12) 106_565 3_656 ?
P1 Sr11 P2 62.4(3) 98_556 3_656 ?
P2 Sr11 P2 161(2) . 3_656 ?
P2 Sr11 P2 88.5(4) 98_556 3_656 ?
P2 Sr11 P2 88.5(4) 100_655 3_656 ?
Cl1 Sr11 Sr11 45.000(3) . 177_556 ?
P1 Sr11 Sr11 114.9(7) . 177_556 ?
P1 Sr11 Sr11 171.5(11) 105_666 177_556 ?
P1 Sr11 Sr11 81.5(11) 106_565 177_556 ?
P1 Sr11 Sr11 114.9(7) 98_556 177_556 ?
P2 Sr11 Sr11 52.5(10) . 177_556 ?
P2 Sr11 Sr11 52.5(10) 98_556 177_556 ?
P2 Sr11 Sr11 112.2(10) 100_655 177_556 ?
P2 Sr11 Sr11 112.2(10) 3_656 177_556 ?
Cl1 Sr11 Sr11 45.0 . 125_655 ?
P1 Sr11 Sr11 171.5(11) . 125_655 ?
P1 Sr11 Sr11 114.9(7) 105_666 125_655 ?
P1 Sr11 Sr11 114.9(7) 106_565 125_655 ?
P1 Sr11 Sr11 81.5(11) 98_556 125_655 ?
P2 Sr11 Sr11 112.2(10) . 125_655 ?
P2 Sr11 Sr11 52.5(10) 98_556 125_655 ?
P2 Sr11 Sr11 112.2(10) 100_655 125_655 ?
P2 Sr11 Sr11 52.5(10) 3_656 125_655 ?
Sr11 Sr11 Sr11 60.000(4) 177_556 125_655 ?
Cl1 Sr11 Sr11 45.000(2) . 29_545 ?
P1 Sr11 Sr11 81.5(11) . 29_545 ?
P1 Sr11 Sr11 114.9(7) 105_666 29_545 ?
P1 Sr11 Sr11 114.9(7) 106_565 29_545 ?
P1 Sr11 Sr11 171.5(11) 98_556 29_545 ?
P2 Sr11 Sr11 52.5(10) . 29_545 ?
P2 Sr11 Sr11 112.2(10) 98_556 29_545 ?
P2 Sr11 Sr11 52.5(10) 100_655 29_545 ?
P2 Sr11 Sr11 112.2(10) 3_656 29_545 ?
Sr11 Sr11 Sr11 60.000(1) 177_556 29_545 ?
Sr11 Sr11 Sr11 89.999(1) 125_655 29_545 ?
Si1 P1 Si1 76.20(7) 121_656 . ?
Si1 P1 Sr1 100.67(12) 121_656 101_666 ?
Si1 P1 Sr1 100.67(12) . 101_666 ?
Si1 P1 Sr1 100.67(12) 121_656 . ?
Si1 P1 Sr1 100.67(12) . . ?
Sr1 P1 Sr1 152.8(3) 101_666 . ?
Si1 P1 Sr11 96.7(9) 121_656 . ?
Si1 P1 Sr11 96.7(9) . . ?
Sr1 P1 Sr11 157.9(12) 101_666 . ?
Sr1 P1 Sr11 5.1(10) . . ?
Si1 P1 Sr11 96.7(9) 121_656 101_666 ?
Si1 P1 Sr11 96.7(9) . 101_666 ?
Sr1 P1 Sr11 5.1(10) 101_666 101_666 ?
Sr1 P1 Sr11 157.9(13) . 101_666 ?
Sr11 P1 Sr11 163(2) . 101_666 ?
Si1 P1 Cs1 141.90(3) 121_656 . ?
Si1 P1 Cs1 141.90(3) . . ?
Sr1 P1 Cs1 76.39(15) 101_666 . ?
Sr1 P1 Cs1 76.39(15) . . ?
Sr11 P1 Cs1 81.5(11) . . ?
Sr11 P1 Cs1 81.5(11) 101_666 . ?
Si1 P2 Si1 106.08(6) . 82_546 ?
Si1 P2 Si1 106.08(6) . 78_456 ?
Si1 P2 Si1 106.08(6) 82_546 78_456 ?
Si1 P2 Sr11 157.4(12) . 177_556 ?
Si1 P2 Sr11 87.1(7) 82_546 177_556 ?
Si1 P2 Sr11 87.1(7) 78_456 177_556 ?
Si1 P2 Sr11 87.1(7) . 29_545 ?
Si1 P2 Sr11 157.4(12) 82_546 29_545 ?
Si1 P2 Sr11 87.1(7) 78_456 29_545 ?
Sr11 P2 Sr11 75.0(19) 177_556 29_545 ?
Si1 P2 Sr11 87.1(7) . . ?
Si1 P2 Sr11 87.1(7) 82_546 . ?
Si1 P2 Sr11 157.4(12) 78_456 . ?
Sr11 P2 Sr11 75.0(19) 177_556 . ?
Sr11 P2 Sr11 75.0(19) 29_545 . ?
P1 Si1 P1 103.80(7) 121_656 . ?
P1 Si1 P2 109.12(2) 121_656 28_556 ?
P1 Si1 P2 109.12(2) . 28_556 ?
P1 Si1 P2 109.12(2) 121_656 . ?
P1 Si1 P2 109.12(2) . . ?
P2 Si1 P2 115.89(10) 28_556 . ?
P1 Si1 Si1 51.90(3) 121_656 121_656 ?
P1 Si1 Si1 51.90(3) . 121_656 ?
P2 Si1 Si1 122.06(5) 28_556 121_656 ?
P2 Si1 Si1 122.05(5) . 121_656 ?
Sr11 Cl1 Sr11 180.0 177_556 81_545 ?
Sr11 Cl1 Sr11 90.000(4) 177_556 125_655 ?
Sr11 Cl1 Sr11 90.000(1) 81_545 125_655 ?
Sr11 Cl1 Sr11 90.000(3) 177_556 29_545 ?
Sr11 Cl1 Sr11 90.000(1) 81_545 29_545 ?
Sr11 Cl1 Sr11 180.0 125_655 29_545 ?
Sr11 Cl1 Sr11 90.000(8) 177_556 97_656 ?
Sr11 Cl1 Sr11 90.000(1) 81_545 97_656 ?
Sr11 Cl1 Sr11 90.000(5) 125_655 97_656 ?
Sr11 Cl1 Sr11 90.0 29_545 97_656 ?
Sr11 Cl1 Sr11 90.000(3) 177_556 . ?
Sr11 Cl1 Sr11 90.000(6) 81_545 . ?
Sr11 Cl1 Sr11 90.0 125_655 . ?
Sr11 Cl1 Sr11 90.000(5) 29_545 . ?
Sr11 Cl1 Sr11 180.0 97_656 . ?
Sr11 Cl1 Sr1 90.000(3) 177_556 . ?
Sr11 Cl1 Sr1 90.000(2) 81_545 . ?
Sr11 Cl1 Sr1 90.000(2) 125_655 . ?
Sr11 Cl1 Sr1 90.000(3) 29_545 . ?
Sr11 Cl1 Sr1 180.0 97_656 . ?
Sr11 Cl1 Sr1 0.000(4) . . ?
Sr11 Cl1 Sr1 0.000(3) 177_556 177_556 ?
Sr11 Cl1 Sr1 180.0 81_545 177_556 ?
Sr11 Cl1 Sr1 90.000(3) 125_655 177_556 ?
Sr11 Cl1 Sr1 90.000(2) 29_545 177_556 ?
Sr11 Cl1 Sr1 90.000(3) 97_656 177_556 ?
Sr11 Cl1 Sr1 90.000(3) . 177_556 ?
Sr1 Cl1 Sr1 90.0 . 177_556 ?
Sr11 Cl1 Sr1 90.000(2) 177_556 125_655 ?
Sr11 Cl1 Sr1 90.000(1) 81_545 125_655 ?
Sr11 Cl1 Sr1 0.000(3) 125_655 125_655 ?
Sr11 Cl1 Sr1 180.0 29_545 125_655 ?
Sr11 Cl1 Sr1 90.000(2) 97_656 125_655 ?
Sr11 Cl1 Sr1 90.000(1) . 125_655 ?
Sr1 Cl1 Sr1 90.0 . 125_655 ?
Sr1 Cl1 Sr1 90.0 177_556 125_655 ?
Sr11 Cl1 Sr1 90.0 177_556 29_545 ?
Sr11 Cl1 Sr1 90.0 81_545 29_545 ?
Sr11 Cl1 Sr1 180.0 125_655 29_545 ?
Sr11 Cl1 Sr1 0.000(5) 29_545 29_545 ?
Sr11 Cl1 Sr1 90.000(2) 97_656 29_545 ?
Sr11 Cl1 Sr1 90.000(1) . 29_545 ?
Sr1 Cl1 Sr1 90.0 . 29_545 ?
Sr1 Cl1 Sr1 90.0 177_556 29_545 ?
Sr1 Cl1 Sr1 180.0 125_655 29_545 ?
Sr11 Cl1 Sr1 90.000(4) 177_556 97_656 ?
Sr11 Cl1 Sr1 90.000(1) 81_545 97_656 ?
Sr11 Cl1 Sr1 90.000(3) 125_655 97_656 ?
Sr11 Cl1 Sr1 90.000(2) 29_545 97_656 ?
Sr11 Cl1 Sr1 0.000(1) 97_656 97_656 ?
Sr11 Cl1 Sr1 180.0 . 97_656 ?
Sr1 Cl1 Sr1 180.0 . 97_656 ?
Sr1 Cl1 Sr1 90.000(1) 177_556 97_656 ?
Sr1 Cl1 Sr1 90.000(1) 125_655 97_656 ?
Sr1 Cl1 Sr1 90.0 29_545 97_656 ?
Sr11 Cl1 Sr1 180.0 177_556 81_545 ?
Sr11 Cl1 Sr1 0.000(3) 81_545 81_545 ?
Sr11 Cl1 Sr1 90.000(2) 125_655 81_545 ?
Sr11 Cl1 Sr1 90.000(3) 29_545 81_545 ?
Sr11 Cl1 Sr1 90.000(3) 97_656 81_545 ?
Sr11 Cl1 Sr1 90.000(3) . 81_545 ?
Sr1 Cl1 Sr1 90.000(1) . 81_545 ?
Sr1 Cl1 Sr1 180.0 177_556 81_545 ?
Sr1 Cl1 Sr1 90.0 125_655 81_545 ?
Sr1 Cl1 Sr1 90.000(1) 29_545 81_545 ?
Sr1 Cl1 Sr1 90.0 97_656 81_545 ?

_refine_diff_density_max         1.315
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_Fm3m_aMixed_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2168163'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br Cs P20 Si12 Sr6'
_chemical_formula_weight         1695.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.6447(5)
_cell_length_b                   15.6447(5)
_cell_length_c                   15.6447(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3829.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8559
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      33.7

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    11.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5940
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             270
_reflns_number_gt                259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0078P)²+16.2343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000097(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         270
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0122
_refine_ls_wR_factor_ref         0.0280
_refine_ls_wR_factor_gt          0.0278
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.500000 0.500000 0.500000 0.00652(15) Uani 1 48 d S T P . .
Sr1 Sr 0.500000 0.22618(2) 0.500000 0.00757(13) Uani 1 8 d S T P . .
Br1 Br 0.500000 0.000000 0.500000 0.0165(3) Uani 1 48 d S T P . .
P1 P 0.500000 0.32918(3) 0.67082(3) 0.00439(17) Uani 1 4 d S T P . .
P2 P 0.33627(3) 0.16373(3) 0.66373(3) 0.0048(2) Uani 1 6 d S T P . .
Si1 Si 0.41240(5) 0.250000 0.750000 0.00380(17) 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
Cs1 P1 3.7794(7) 106_565 ?
Cs1 P1 3.7794(7) 10_656 ?
Cs1 P1 3.7794(7) 102_655 ?
Cs1 P1 3.7794(7) 6_566 ?
Cs1 P1 3.7794(7) 98_556 ?
Cs1 P1 3.7794(7) 2_665 ?
Cs1 P1 3.7794(7) . ?
Cs1 P1 3.7794(7) 105_666 ?
Cs1 P1 3.7794(7) 97_666 ?
Cs1 P1 3.7794(7) 9 ?
Cs1 P1 3.7794(7) 101_666 ?
Cs1 P1 3.7794(7) 5 ?
Sr1 P1 3.1207(3) 105_666 ?
Sr1 P1 3.1207(3) . ?
Sr1 P1 3.1207(3) 106_565 ?
Sr1 P1 3.1207(3) 98_556 ?
Sr1 Br1 3.5385(4) . ?
P1 Si1 2.2241(7) 121_656 ?
P1 Si1 2.2242(7) . ?
P2 Si1 2.2499(5) . ?
P2 Si1 2.2499(5) 82_546 ?
P2 Si1 2.2499(5) 78_456 ?
Si1 Si1 2.7408(15) 121_656 ?

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
P1 Cs1 P1 180.0 106_565 10_656 ?
P1 Cs1 P1 60.0 106_565 102_655 ?
P1 Cs1 P1 120.0 10_656 102_655 ?
P1 Cs1 P1 120.0 106_565 6_566 ?
P1 Cs1 P1 60.0 10_656 6_566 ?
P1 Cs1 P1 180.0 102_655 6_566 ?
P1 Cs1 P1 60.0 106_565 98_556 ?
P1 Cs1 P1 120.0 10_656 98_556 ?
P1 Cs1 P1 60.0 102_655 98_556 ?
P1 Cs1 P1 120.0 6_566 98_556 ?
P1 Cs1 P1 120.0 106_565 2_665 ?
P1 Cs1 P1 60.0 10_656 2_665 ?
P1 Cs1 P1 120.0 102_655 2_665 ?
P1 Cs1 P1 60.0 6_566 2_665 ?
P1 Cs1 P1 180.0 98_556 2_665 ?
P1 Cs1 P1 60.0 106_565 . ?
P1 Cs1 P1 120.0 10_656 . ?
P1 Cs1 P1 120.0 102_655 . ?
P1 Cs1 P1 60.0 6_566 . ?
P1 Cs1 P1 90.0 98_556 . ?
P1 Cs1 P1 90.0 2_665 . ?
P1 Cs1 P1 90.0 106_565 105_666 ?
P1 Cs1 P1 90.0 10_656 105_666 ?
P1 Cs1 P1 120.0 102_655 105_666 ?
P1 Cs1 P1 60.0 6_566 105_666 ?
P1 Cs1 P1 60.0 98_556 105_666 ?
P1 Cs1 P1 120.0 2_665 105_666 ?
P1 Cs1 P1 60.0 . 105_666 ?
P1 Cs1 P1 120.0 106_565 97_666 ?
P1 Cs1 P1 60.0 10_656 97_666 ?
P1 Cs1 P1 60.0 102_655 97_666 ?
P1 Cs1 P1 120.0 6_566 97_666 ?
P1 Cs1 P1 90.0 98_556 97_666 ?
P1 Cs1 P1 90.0 2_665 97_666 ?
P1 Cs1 P1 180.0 . 97_666 ?
P1 Cs1 P1 120.0 105_666 97_666 ?
P1 Cs1 P1 90.0 106_565 9 ?
P1 Cs1 P1 90.0 10_656 9 ?
P1 Cs1 P1 60.0 102_655 9 ?
P1 Cs1 P1 120.0 6_566 9 ?
P1 Cs1 P1 120.0 98_556 9 ?
P1 Cs1 P1 60.0 2_665 9 ?
P1 Cs1 P1 120.0 . 9 ?
P1 Cs1 P1 180.0 105_666 9 ?
P1 Cs1 P1 60.0 97_666 9 ?
P1 Cs1 P1 60.0 106_565 101_666 ?
P1 Cs1 P1 120.0 10_656 101_666 ?
P1 Cs1 P1 90.0 102_655 101_666 ?
P1 Cs1 P1 90.0 6_566 101_666 ?
P1 Cs1 P1 120.0 98_556 101_666 ?
P1 Cs1 P1 60.0 2_665 101_666 ?
P1 Cs1 P1 60.0 . 101_666 ?
P1 Cs1 P1 120.0 105_666 101_666 ?
P1 Cs1 P1 120.0 97_666 101_666 ?
P1 Cs1 P1 60.0 9 101_666 ?
P1 Cs1 P1 120.0 106_565 5 ?
P1 Cs1 P1 60.0 10_656 5 ?
P1 Cs1 P1 90.0 102_655 5 ?
P1 Cs1 P1 90.0 6_566 5 ?
P1 Cs1 P1 60.0 98_556 5 ?
P1 Cs1 P1 120.0 2_665 5 ?
P1 Cs1 P1 120.0 . 5 ?
P1 Cs1 P1 60.0 105_666 5 ?
P1 Cs1 P1 60.0 97_666 5 ?
P1 Cs1 P1 120.0 9 5 ?
P1 Cs1 P1 180.0 101_666 5 ?
P1 Sr1 P1 74.536(13) 105_666 . ?
P1 Sr1 P1 117.82(3) 105_666 106_565 ?
P1 Sr1 P1 74.536(13) . 106_565 ?
P1 Sr1 P1 74.536(13) 105_666 98_556 ?
P1 Sr1 P1 117.82(3) . 98_556 ?
P1 Sr1 P1 74.536(13) 106_565 98_556 ?
P1 Sr1 Br1 121.089(14) 105_666 . ?
P1 Sr1 Br1 121.089(14) . . ?
P1 Sr1 Br1 121.089(14) 106_565 . ?
P1 Sr1 Br1 121.089(14) 98_556 . ?
P1 Sr1 Cs1 58.911(14) 105_666 . ?
P1 Sr1 Cs1 58.911(14) . . ?
P1 Sr1 Cs1 58.911(14) 106_565 . ?
P1 Sr1 Cs1 58.911(14) 98_556 . ?
Br1 Sr1 Cs1 180.0 . . ?
Sr1 Br1 Sr1 90.0 . 177_556 ?
Sr1 Br1 Sr1 180.0 . 97_656 ?
Sr1 Br1 Sr1 90.0 177_556 97_656 ?
Sr1 Br1 Sr1 90.0 . 29_545 ?
Sr1 Br1 Sr1 90.0 177_556 29_545 ?
Sr1 Br1 Sr1 90.0 97_656 29_545 ?
Sr1 Br1 Sr1 90.0 . 125_655 ?
Sr1 Br1 Sr1 90.0 177_556 125_655 ?
Sr1 Br1 Sr1 90.0 97_656 125_655 ?
Sr1 Br1 Sr1 180.0 29_545 125_655 ?
Sr1 Br1 Sr1 90.0 . 81_545 ?
Sr1 Br1 Sr1 180.0 177_556 81_545 ?
Sr1 Br1 Sr1 90.0 97_656 81_545 ?
Sr1 Br1 Sr1 90.0 29_545 81_545 ?
Sr1 Br1 Sr1 90.0 125_655 81_545 ?
Si1 P1 Si1 76.07(4) 121_656 . ?
Si1 P1 Sr1 100.916(9) 121_656 101_666 ?
Si1 P1 Sr1 100.916(9) . 101_666 ?
Si1 P1 Sr1 100.915(10) 121_656 . ?
Si1 P1 Sr1 100.915(9) . . ?
Sr1 P1 Sr1 152.18(3) 101_666 . ?
Si1 P1 Cs1 141.966(19) 121_656 . ?
Si1 P1 Cs1 141.965(19) . . ?
Sr1 P1 Cs1 76.088(14) 101_666 . ?
Sr1 P1 Cs1 76.089(14) . . ?
Si1 P2 Si1 105.98(3) . 82_546 ?
Si1 P2 Si1 105.98(3) . 78_456 ?
Si1 P2 Si1 105.98(3) 82_546 78_456 ?
P1 Si1 P1 103.93(4) 121_656 . ?
P1 Si1 P2 109.038(13) 121_656 . ?
P1 Si1 P2 109.038(13) . . ?
P1 Si1 P2 109.037(13) 121_656 28_556 ?
P1 Si1 P2 109.037(13) . 28_556 ?
P2 Si1 P2 116.07(5) . 28_556 ?
P1 Si1 Si1 51.965(19) 121_656 121_656 ?
P1 Si1 Si1 51.965(19) . 121_656 ?
P2 Si1 Si1 121.97(3) . 121_656 ?
P2 Si1 Si1 121.96(3) 28_556 121_656 ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_PY646_RbBaSiPI_aMixed
_database_code_depnum_ccdc_archive 'CCDC 2168167'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 I0.88 P20 Rb1.12 Si12'
_chemical_formula_weight         1987.71

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'
I I -0.4742 1.8119 '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'
Rb Rb -0.9393 2.9676 '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'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.8551(5)
_cell_length_b                   15.8551(5)
_cell_length_c                   15.8551(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3985.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      33.1

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.321
_exptl_crystal_F_000             3576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.997
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9882
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.635
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             435
_reflns_number_gt                411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0058P)²+16.5306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000140(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         435
_refine_ls_number_parameters     25
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0117
_refine_ls_wR_factor_ref         0.0265
_refine_ls_wR_factor_gt          0.0262
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.22115(5) 0.500000 0.00629(10) Uani 0.941(3) 8 d S T P . .
Rb11 Rb 0.500000 0.1968(8) 0.500000 0.00629(10) Uani 0.074(5) 8 d S T P . .
I1 I 0.500000 0.000000 0.500000 0.00552(18) Uani 0.891(4) 48 d S T P . .
Rb1 Rb 0.500000 0.500000 0.500000 0.0134(11) Uani 0.66(3) 48 d S T P . .
Ba11 Ba 0.500000 0.500000 0.5266(8) 0.0134(11) Uani 0.042(3) 8 d S T P . .
P1 P 0.500000 0.32775(3) 0.67225(3) 0.00467(12) Uani 1 4 d S T P . .
P2 P 0.33512(3) 0.16488(3) 0.66488(3) 0.00393(14) Uani 1 6 d S T P . .
Si1 Si 0.41205(4) 0.250000 0.750000 0.00379(13) 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 P1 3.2117(4) 105_666 ?
Ba1 P1 3.2117(4) 106_565 ?
Ba1 P1 3.2117(4) 98_556 ?
Ba1 P1 3.2117(4) . ?
Ba1 I1 3.5064(8) . ?
Ba1 Ba11 3.999(13) 105_666 ?
Ba1 Rb1 4.4211(8) . ?
Ba1 Ba11 4.441(2) . ?
Ba1 Ba11 4.441(2) 5 ?
Ba1 Ba11 4.441(2) 101_666 ?
Ba1 Ba11 4.441(2) 97_666 ?
Ba1 Rb11 4.693(9) 177_556 ?
Rb11 I1 3.120(13) . ?
Rb11 P1 3.431(8) 105_666 ?
Rb11 P1 3.431(8) 106_565 ?
Rb11 P1 3.431(8) 98_556 ?
Rb11 P1 3.431(8) . ?
Rb11 P2 3.7313(18) 98_556 ?
Rb11 P2 3.7313(18) 100_655 ?
Rb11 P2 3.7313(18) 3_656 ?
Rb11 P2 3.7313(18) . ?
Rb11 Ba11 4.386(9) 105_666 ?
Rb11 Rb11 4.412(18) 177_556 ?
Rb11 Rb11 4.412(18) 125_655 ?
Rb1 Ba11 0.422(13) 105_666 ?
Rb1 Ba11 0.422(13) 9 ?
Rb1 Ba11 0.422(13) 101_666 ?
Rb1 Ba11 0.422(13) 5 ?
Rb1 Ba11 0.422(13) 97_666 ?
Rb1 P1 3.8623(6) 106_565 ?
Rb1 P1 3.8623(6) 10_656 ?
Rb1 P1 3.8623(6) 102_655 ?
Rb1 P1 3.8623(6) 6_566 ?
Rb1 P1 3.8623(6) 98_556 ?
Rb1 P1 3.8623(6) 2_665 ?
Rb1 P1 3.8623(6) 105_666 ?
Ba11 Ba11 0.597(19) 105_666 ?
Ba11 Ba11 0.597(19) 101_666 ?
Ba11 Ba11 0.597(19) 9 ?
Ba11 Ba11 0.597(19) 5 ?
Ba11 Ba11 0.84(3) 97_666 ?
Ba11 P1 3.576(9) 6_566 ?
Ba11 P1 3.576(9) 2_665 ?
Ba11 P1 3.576(9) 101_666 ?
Ba11 P1 3.576(9) . ?
P1 Si1 2.2324(6) . ?
P1 Si1 2.2325(6) 121_656 ?
P2 Si1 2.2651(4) 82_546 ?
P2 Si1 2.2651(5) 78_456 ?
P2 Si1 2.2651(5) . ?
Si1 Si1 2.7889(13) 121_656 ?

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
P1 Ba1 P1 116.50(3) 105_666 106_565 ?
P1 Ba1 P1 73.923(14) 105_666 98_556 ?
P1 Ba1 P1 73.923(14) 106_565 98_556 ?
P1 Ba1 P1 73.923(14) 105_666 . ?
P1 Ba1 P1 73.923(14) 106_565 . ?
P1 Ba1 P1 116.50(3) 98_556 . ?
P1 Ba1 I1 121.751(15) 105_666 . ?
P1 Ba1 I1 121.751(15) 106_565 . ?
P1 Ba1 I1 121.751(15) 98_556 . ?
P1 Ba1 I1 121.751(15) . . ?
P1 Ba1 Ba11 58.249(15) 105_666 105_666 ?
P1 Ba1 Ba11 58.249(15) 106_565 105_666 ?
P1 Ba1 Ba11 58.249(15) 98_556 105_666 ?
P1 Ba1 Ba11 58.249(15) . 105_666 ?
I1 Ba1 Ba11 180.0 . 105_666 ?
P1 Ba1 Rb1 58.249(15) 105_666 . ?
P1 Ba1 Rb1 58.249(15) 106_565 . ?
P1 Ba1 Rb1 58.249(15) 98_556 . ?
P1 Ba1 Rb1 58.249(15) . . ?
I1 Ba1 Rb1 180.0 . . ?
Ba11 Ba1 Rb1 0.000(1) 105_666 . ?
P1 Ba1 Ba11 58.409(12) 105_666 . ?
P1 Ba1 Ba11 58.409(12) 106_565 . ?
P1 Ba1 Ba11 63.70(16) 98_556 . ?
P1 Ba1 Ba11 52.80(18) . . ?
I1 Ba1 Ba11 174.55(17) . . ?
Ba11 Ba1 Ba11 5.45(17) 105_666 . ?
Rb1 Ba1 Ba11 5.45(17) . . ?
P1 Ba1 Ba11 52.80(18) 105_666 5 ?
P1 Ba1 Ba11 63.70(16) 106_565 5 ?
P1 Ba1 Ba11 58.409(13) 98_556 5 ?
P1 Ba1 Ba11 58.409(12) . 5 ?
I1 Ba1 Ba11 174.55(17) . 5 ?
Ba11 Ba1 Ba11 5.45(17) 105_666 5 ?
Rb1 Ba1 Ba11 5.45(17) . 5 ?
Ba11 Ba1 Ba11 7.7(2) . 5 ?
P1 Ba1 Ba11 63.70(16) 105_666 101_666 ?
P1 Ba1 Ba11 52.80(18) 106_565 101_666 ?
P1 Ba1 Ba11 58.409(12) 98_556 101_666 ?
P1 Ba1 Ba11 58.409(12) . 101_666 ?
I1 Ba1 Ba11 174.55(17) . 101_666 ?
Ba11 Ba1 Ba11 5.45(17) 105_666 101_666 ?
Rb1 Ba1 Ba11 5.45(17) . 101_666 ?
Ba11 Ba1 Ba11 7.7(2) . 101_666 ?
Ba11 Ba1 Ba11 10.9(3) 5 101_666 ?
P1 Ba1 Ba11 58.409(12) 105_666 97_666 ?
P1 Ba1 Ba11 58.409(13) 106_565 97_666 ?
P1 Ba1 Ba11 52.80(18) 98_556 97_666 ?
P1 Ba1 Ba11 63.70(16) . 97_666 ?
I1 Ba1 Ba11 174.55(17) . 97_666 ?
Ba11 Ba1 Ba11 5.45(17) 105_666 97_666 ?
Rb1 Ba1 Ba11 5.45(17) . 97_666 ?
Ba11 Ba1 Ba11 10.9(3) . 97_666 ?
Ba11 Ba1 Ba11 7.7(2) 5 97_666 ?
Ba11 Ba1 Ba11 7.7(2) 101_666 97_666 ?
P1 Ba1 Rb11 163.41(10) 105_666 177_556 ?
P1 Ba1 Rb11 80.09(12) 106_565 177_556 ?
P1 Ba1 Rb11 113.15(5) 98_556 177_556 ?
P1 Ba1 Rb11 113.15(5) . 177_556 ?
I1 Ba1 Rb11 41.66(11) . 177_556 ?
Ba11 Ba1 Rb11 138.34(11) 105_666 177_556 ?
Rb1 Ba1 Rb11 138.34(11) . 177_556 ?
Ba11 Ba1 Rb11 138.05(10) . 177_556 ?
Ba11 Ba1 Rb11 143.8(3) 5 177_556 ?
Ba11 Ba1 Rb11 132.89(12) 101_666 177_556 ?
Ba11 Ba1 Rb11 138.05(10) 97_666 177_556 ?
I1 Rb11 P1 127.25(17) . 105_666 ?
I1 Rb11 P1 127.25(17) . 106_565 ?
P1 Rb11 P1 105.5(3) 105_666 106_565 ?
I1 Rb11 P1 127.25(17) . 98_556 ?
P1 Rb11 P1 68.51(17) 105_666 98_556 ?
P1 Rb11 P1 68.51(17) 106_565 98_556 ?
I1 Rb11 P1 127.25(17) . . ?
P1 Rb11 P1 68.51(17) 105_666 . ?
P1 Rb11 P1 68.51(17) 106_565 . ?
P1 Rb11 P1 105.5(3) 98_556 . ?
I1 Rb11 P2 82.21(19) . 98_556 ?
P1 Rb11 P2 129.8(2) 105_666 98_556 ?
P1 Rb11 P2 61.60(5) 106_565 98_556 ?
P1 Rb11 P2 61.60(5) 98_556 98_556 ?
P1 Rb11 P2 129.8(2) . 98_556 ?
I1 Rb11 P2 82.21(19) . 100_655 ?
P1 Rb11 P2 61.60(5) 105_666 100_655 ?
P1 Rb11 P2 129.8(2) 106_565 100_655 ?
P1 Rb11 P2 129.8(2) 98_556 100_655 ?
P1 Rb11 P2 61.60(5) . 100_655 ?
P2 Rb11 P2 164.4(4) 98_556 100_655 ?
I1 Rb11 P2 82.21(19) . 3_656 ?
P1 Rb11 P2 61.60(5) 105_666 3_656 ?
P1 Rb11 P2 129.8(2) 106_565 3_656 ?
P1 Rb11 P2 61.60(5) 98_556 3_656 ?
P1 Rb11 P2 129.8(2) . 3_656 ?
P2 Rb11 P2 88.95(5) 98_556 3_656 ?
P2 Rb11 P2 88.95(5) 100_655 3_656 ?
I1 Rb11 P2 82.21(19) . . ?
P1 Rb11 P2 129.8(2) 105_666 . ?
P1 Rb11 P2 61.60(5) 106_565 . ?
P1 Rb11 P2 129.8(2) 98_556 . ?
P1 Rb11 P2 61.60(5) . . ?
P2 Rb11 P2 88.95(5) 98_556 . ?
P2 Rb11 P2 88.95(5) 100_655 . ?
P2 Rb11 P2 164.4(4) 3_656 . ?
I1 Rb11 Ba11 180.0 . 105_666 ?
P1 Rb11 Ba11 52.75(17) 105_666 105_666 ?
P1 Rb11 Ba11 52.75(17) 106_565 105_666 ?
P1 Rb11 Ba11 52.75(17) 98_556 105_666 ?
P1 Rb11 Ba11 52.75(17) . 105_666 ?
P2 Rb11 Ba11 97.79(19) 98_556 105_666 ?
P2 Rb11 Ba11 97.79(19) 100_655 105_666 ?
P2 Rb11 Ba11 97.79(19) 3_656 105_666 ?
P2 Rb11 Ba11 97.79(19) . 105_666 ?
I1 Rb11 Rb11 45.0 . 177_556 ?
P1 Rb11 Rb11 172.25(17) 105_666 177_556 ?
P1 Rb11 Rb11 82.25(17) 106_565 177_556 ?
P1 Rb11 Rb11 115.34(11) 98_556 177_556 ?
P1 Rb11 Rb11 115.34(11) . 177_556 ?
P2 Rb11 Rb11 53.76(15) 98_556 177_556 ?
P2 Rb11 Rb11 113.55(16) 100_655 177_556 ?
P2 Rb11 Rb11 113.55(16) 3_656 177_556 ?
P2 Rb11 Rb11 53.76(15) . 177_556 ?
Ba11 Rb11 Rb11 135.0 105_666 177_556 ?
I1 Rb11 Rb11 45.0 . 125_655 ?
P1 Rb11 Rb11 115.34(11) 105_666 125_655 ?
P1 Rb11 Rb11 115.34(11) 106_565 125_655 ?
P1 Rb11 Rb11 82.25(17) 98_556 125_655 ?
P1 Rb11 Rb11 172.25(17) . 125_655 ?
P2 Rb11 Rb11 53.76(15) 98_556 125_655 ?
P2 Rb11 Rb11 113.55(16) 100_655 125_655 ?
P2 Rb11 Rb11 53.76(15) 3_656 125_655 ?
P2 Rb11 Rb11 113.55(16) . 125_655 ?
Ba11 Rb11 Rb11 135.0 105_666 125_655 ?
Rb11 Rb11 Rb11 59.999(1) 177_556 125_655 ?
Rb11 I1 Rb11 180.0 177_556 81_545 ?
Rb11 I1 Rb11 90.000(1) 177_556 125_655 ?
Rb11 I1 Rb11 90.0 81_545 125_655 ?
Rb11 I1 Rb11 90.0 177_556 29_545 ?
Rb11 I1 Rb11 90.0 81_545 29_545 ?
Rb11 I1 Rb11 180.0 125_655 29_545 ?
Rb11 I1 Rb11 90.000(1) 177_556 97_656 ?
Rb11 I1 Rb11 90.0 81_545 97_656 ?
Rb11 I1 Rb11 90.000(1) 125_655 97_656 ?
Rb11 I1 Rb11 90.0 29_545 97_656 ?
Rb11 I1 Rb11 90.0 177_556 . ?
Rb11 I1 Rb11 90.000(1) 81_545 . ?
Rb11 I1 Rb11 90.0 125_655 . ?
Rb11 I1 Rb11 90.000(1) 29_545 . ?
Rb11 I1 Rb11 180.0 97_656 . ?
Rb11 I1 Ba1 180.0 177_556 81_545 ?
Rb11 I1 Ba1 0.0 81_545 81_545 ?
Rb11 I1 Ba1 90.0 125_655 81_545 ?
Rb11 I1 Ba1 90.0 29_545 81_545 ?
Rb11 I1 Ba1 90.0 97_656 81_545 ?
Rb11 I1 Ba1 90.0 . 81_545 ?
Rb11 I1 Ba1 0.0 177_556 177_556 ?
Rb11 I1 Ba1 180.0 81_545 177_556 ?
Rb11 I1 Ba1 90.0 125_655 177_556 ?
Rb11 I1 Ba1 90.0 29_545 177_556 ?
Rb11 I1 Ba1 90.0 97_656 177_556 ?
Rb11 I1 Ba1 90.0 . 177_556 ?
Ba1 I1 Ba1 180.0 81_545 177_556 ?
Rb11 I1 Ba1 90.0 177_556 125_655 ?
Rb11 I1 Ba1 90.0 81_545 125_655 ?
Rb11 I1 Ba1 0.0 125_655 125_655 ?
Rb11 I1 Ba1 180.0 29_545 125_655 ?
Rb11 I1 Ba1 90.0 97_656 125_655 ?
Rb11 I1 Ba1 90.0 . 125_655 ?
Ba1 I1 Ba1 90.0 81_545 125_655 ?
Ba1 I1 Ba1 90.0 177_556 125_655 ?
Rb11 I1 Ba1 90.0 177_556 29_545 ?
Rb11 I1 Ba1 90.0 81_545 29_545 ?
Rb11 I1 Ba1 180.0 125_655 29_545 ?
Rb11 I1 Ba1 0.000(1) 29_545 29_545 ?
Rb11 I1 Ba1 90.0 97_656 29_545 ?
Rb11 I1 Ba1 90.0 . 29_545 ?
Ba1 I1 Ba1 90.0 81_545 29_545 ?
Ba1 I1 Ba1 90.0 177_556 29_545 ?
Ba1 I1 Ba1 180.0 125_655 29_545 ?
Rb11 I1 Ba1 90.000(1) 177_556 97_656 ?
Rb11 I1 Ba1 90.0 81_545 97_656 ?
Rb11 I1 Ba1 90.0 125_655 97_656 ?
Rb11 I1 Ba1 90.0 29_545 97_656 ?
Rb11 I1 Ba1 0.0 97_656 97_656 ?
Rb11 I1 Ba1 180.0 . 97_656 ?
Ba1 I1 Ba1 90.0 81_545 97_656 ?
Ba1 I1 Ba1 90.0 177_556 97_656 ?
Ba1 I1 Ba1 90.0 125_655 97_656 ?
Ba1 I1 Ba1 90.0 29_545 97_656 ?
Rb11 I1 Ba1 90.000(1) 177_556 . ?
Rb11 I1 Ba1 90.0 81_545 . ?
Rb11 I1 Ba1 90.0 125_655 . ?
Rb11 I1 Ba1 90.0 29_545 . ?
Rb11 I1 Ba1 180.0 97_656 . ?
Rb11 I1 Ba1 0.000(1) . . ?
Ba1 I1 Ba1 90.0 81_545 . ?
Ba1 I1 Ba1 90.0 177_556 . ?
Ba1 I1 Ba1 90.0 125_655 . ?
Ba1 I1 Ba1 90.0 29_545 . ?
Ba1 I1 Ba1 180.0 97_656 . ?
Ba11 Rb1 Ba11 180.000(18) 105_666 9 ?
Ba11 Rb1 Ba11 90.000(16) 105_666 101_666 ?
Ba11 Rb1 Ba11 90.000(3) 9 101_666 ?
Ba11 Rb1 Ba11 90.000(3) 105_666 5 ?
Ba11 Rb1 Ba11 90.000(3) 9 5 ?
Ba11 Rb1 Ba11 180.0 101_666 5 ?
Ba11 Rb1 Ba11 90.000(3) 105_666 97_666 ?
Ba11 Rb1 Ba11 90.000(3) 9 97_666 ?
Ba11 Rb1 Ba11 90.000(7) 101_666 97_666 ?
Ba11 Rb1 Ba11 90.000(6) 5 97_666 ?
Ba11 Rb1 P1 45.000(6) 105_666 106_565 ?
Ba11 Rb1 P1 135.000(6) 9 106_565 ?
Ba11 Rb1 P1 45.000(3) 101_666 106_565 ?
Ba11 Rb1 P1 135.000(3) 5 106_565 ?
Ba11 Rb1 P1 90.000(7) 97_666 106_565 ?
Ba11 Rb1 P1 135.000(6) 105_666 10_656 ?
Ba11 Rb1 P1 45.000(6) 9 10_656 ?
Ba11 Rb1 P1 135.000(3) 101_666 10_656 ?
Ba11 Rb1 P1 45.000(3) 5 10_656 ?
Ba11 Rb1 P1 90.000(7) 97_666 10_656 ?
P1 Rb1 P1 180.0 106_565 10_656 ?
Ba11 Rb1 P1 90.000(5) 105_666 102_655 ?
Ba11 Rb1 P1 90.000(4) 9 102_655 ?
Ba11 Rb1 P1 45.0 101_666 102_655 ?
Ba11 Rb1 P1 135.0 5 102_655 ?
Ba11 Rb1 P1 45.000(6) 97_666 102_655 ?
P1 Rb1 P1 60.0 106_565 102_655 ?
P1 Rb1 P1 120.0 10_656 102_655 ?
Ba11 Rb1 P1 90.000(5) 105_666 6_566 ?
Ba11 Rb1 P1 90.000(4) 9 6_566 ?
Ba11 Rb1 P1 135.0 101_666 6_566 ?
Ba11 Rb1 P1 45.0 5 6_566 ?
Ba11 Rb1 P1 135.000(6) 97_666 6_566 ?
P1 Rb1 P1 120.0 106_565 6_566 ?
P1 Rb1 P1 60.0 10_656 6_566 ?
P1 Rb1 P1 180.0 102_655 6_566 ?
Ba11 Rb1 P1 45.0 105_666 98_556 ?
Ba11 Rb1 P1 135.0 9 98_556 ?
Ba11 Rb1 P1 90.000(3) 101_666 98_556 ?
Ba11 Rb1 P1 90.000(2) 5 98_556 ?
Ba11 Rb1 P1 45.000(3) 97_666 98_556 ?
P1 Rb1 P1 60.0 106_565 98_556 ?
P1 Rb1 P1 120.0 10_656 98_556 ?
P1 Rb1 P1 60.0 102_655 98_556 ?
P1 Rb1 P1 120.0 6_566 98_556 ?
Ba11 Rb1 P1 135.0 105_666 2_665 ?
Ba11 Rb1 P1 45.0 9 2_665 ?
Ba11 Rb1 P1 90.000(2) 101_666 2_665 ?
Ba11 Rb1 P1 90.000(2) 5 2_665 ?
Ba11 Rb1 P1 135.000(3) 97_666 2_665 ?
P1 Rb1 P1 120.0 106_565 2_665 ?
P1 Rb1 P1 60.0 10_656 2_665 ?
P1 Rb1 P1 120.0 102_655 2_665 ?
P1 Rb1 P1 60.0 6_566 2_665 ?
P1 Rb1 P1 180.0 98_556 2_665 ?
Ba11 Rb1 P1 45.000(6) 105_666 105_666 ?
Ba11 Rb1 P1 135.000(6) 9 105_666 ?
Ba11 Rb1 P1 135.000(3) 101_666 105_666 ?
Ba11 Rb1 P1 45.000(3) 5 105_666 ?
Ba11 Rb1 P1 90.000(2) 97_666 105_666 ?
P1 Rb1 P1 90.0 106_565 105_666 ?
P1 Rb1 P1 90.0 10_656 105_666 ?
P1 Rb1 P1 120.0 102_655 105_666 ?
P1 Rb1 P1 60.0 6_566 105_666 ?
P1 Rb1 P1 60.0 98_556 105_666 ?
P1 Rb1 P1 120.0 2_665 105_666 ?
Ba11 Ba11 Ba11 60.002(1) 105_666 101_666 ?
Ba11 Ba11 Ba11 90.004(1) 105_666 9 ?
Ba11 Ba11 Ba11 60.002(3) 101_666 9 ?
Ba11 Ba11 Ba11 60.002(5) 105_666 5 ?
Ba11 Ba11 Ba11 90.004(3) 101_666 5 ?
Ba11 Ba11 Ba11 60.002(5) 9 5 ?
Ba11 Ba11 Ba11 45.002(2) 105_666 97_666 ?
Ba11 Ba11 Ba11 45.002(3) 101_666 97_666 ?
Ba11 Ba11 Ba11 45.002(2) 9 97_666 ?
Ba11 Ba11 Ba11 45.002(4) 5 97_666 ?
Ba11 Ba11 P1 117.16(10) 105_666 6_566 ?
Ba11 Ba11 P1 175.22(16) 101_666 6_566 ?
Ba11 Ba11 P1 117.16(10) 9 6_566 ?
Ba11 Ba11 P1 85.21(16) 5 6_566 ?
Ba11 Ba11 P1 130.22(16) 97_666 6_566 ?
Ba11 Ba11 P1 175.22(16) 105_666 2_665 ?
Ba11 Ba11 P1 117.16(10) 101_666 2_665 ?
Ba11 Ba11 P1 85.21(16) 9 2_665 ?
Ba11 Ba11 P1 117.16(10) 5 2_665 ?
Ba11 Ba11 P1 130.22(16) 97_666 2_665 ?
P1 Ba11 P1 65.36(18) 6_566 2_665 ?
Ba11 Ba11 P1 117.16(10) 105_666 101_666 ?
Ba11 Ba11 P1 85.21(17) 101_666 101_666 ?
Ba11 Ba11 P1 117.16(10) 9 101_666 ?
Ba11 Ba11 P1 175.22(17) 5 101_666 ?
Ba11 Ba11 P1 130.22(17) 97_666 101_666 ?
P1 Ba11 P1 99.6(3) 6_566 101_666 ?
P1 Ba11 P1 65.36(18) 2_665 101_666 ?
Ba11 Ba11 P1 85.21(16) 105_666 . ?
Ba11 Ba11 P1 117.16(10) 101_666 . ?
Ba11 Ba11 P1 175.22(16) 9 . ?
Ba11 Ba11 P1 117.16(10) 5 . ?
Ba11 Ba11 P1 130.22(16) 97_666 . ?
P1 Ba11 P1 65.36(18) 6_566 . ?
P1 Ba11 P1 99.6(3) 2_665 . ?
P1 Ba11 P1 65.36(18) 101_666 . ?
Ba11 Ba11 Ba1 134.998(2) 105_666 101_666 ?
Ba11 Ba11 Ba1 134.998(3) 101_666 101_666 ?
Ba11 Ba11 Ba1 134.998(2) 9 101_666 ?
Ba11 Ba11 Ba1 134.998(4) 5 101_666 ?
Ba11 Ba11 Ba1 180.0 97_666 101_666 ?
P1 Ba11 Ba1 49.78(16) 6_566 101_666 ?
P1 Ba11 Ba1 49.78(16) 2_665 101_666 ?
P1 Ba11 Ba1 49.78(16) 101_666 101_666 ?
P1 Ba11 Ba1 49.78(16) . 101_666 ?
Ba11 Ba11 Rb11 134.998(2) 105_666 101_666 ?
Ba11 Ba11 Rb11 134.998(2) 101_666 101_666 ?
Ba11 Ba11 Rb11 134.998(2) 9 101_666 ?
Ba11 Ba11 Rb11 134.998(3) 5 101_666 ?
Ba11 Ba11 Rb11 180.0 97_666 101_666 ?
P1 Ba11 Rb11 49.78(16) 6_566 101_666 ?
P1 Ba11 Rb11 49.78(16) 2_665 101_666 ?
P1 Ba11 Rb11 49.78(16) 101_666 101_666 ?
P1 Ba11 Rb11 49.78(16) . 101_666 ?
Ba1 Ba11 Rb11 0.0 101_666 101_666 ?
Ba11 Ba11 Ba1 39.55(17) 105_666 . ?
Ba11 Ba11 Ba1 86.15(12) 101_666 . ?
Ba11 Ba11 Ba1 129.55(17) 9 . ?
Ba11 Ba11 Ba1 86.15(12) 5 . ?
Ba11 Ba11 Ba1 84.55(17) 97_666 . ?
P1 Ba11 Ba1 93.52(10) 6_566 . ?
P1 Ba11 Ba1 145.2(3) 2_665 . ?
P1 Ba11 Ba1 93.52(10) 101_666 . ?
P1 Ba11 Ba1 45.666(8) . . ?
Ba1 Ba11 Ba1 95.45(17) 101_666 . ?
Rb11 Ba11 Ba1 95.45(17) 101_666 . ?
Si1 P1 Si1 77.31(3) . 121_656 ?
Si1 P1 Ba1 100.310(11) . . ?
Si1 P1 Ba1 100.310(11) 121_656 . ?
Si1 P1 Ba1 100.310(11) . 101_666 ?
Si1 P1 Ba1 100.310(11) 121_656 101_666 ?
Ba1 P1 Ba1 153.50(3) . 101_666 ?
Si1 P1 Rb11 96.05(13) . . ?
Si1 P1 Rb11 96.05(13) 121_656 . ?
Ba1 P1 Rb11 5.50(16) . . ?
Ba1 P1 Rb11 159.00(18) 101_666 . ?
Si1 P1 Rb11 96.05(13) . 101_666 ?
Si1 P1 Rb11 96.05(13) 121_656 101_666 ?
Ba1 P1 Rb11 159.00(18) . 101_666 ?
Ba1 P1 Rb11 5.50(16) 101_666 101_666 ?
Rb11 P1 Rb11 164.5(3) . 101_666 ?
Si1 P1 Ba11 141.10(2) . 105_666 ?
Si1 P1 Ba11 141.10(2) 121_656 105_666 ?
Ba1 P1 Ba11 71.97(15) . 105_666 ?
Ba1 P1 Ba11 81.54(17) 101_666 105_666 ?
Rb11 P1 Ba11 77.47(12) . 105_666 ?
Rb11 P1 Ba11 87.0(3) 101_666 105_666 ?
Si1 P1 Ba11 141.10(2) . . ?
Si1 P1 Ba11 141.10(3) 121_656 . ?
Ba1 P1 Ba11 81.53(17) . . ?
Ba1 P1 Ba11 71.97(15) 101_666 . ?
Rb11 P1 Ba11 87.0(3) . . ?
Rb11 P1 Ba11 77.47(12) 101_666 . ?
Ba11 P1 Ba11 9.6(3) 105_666 . ?
Si1 P1 Rb1 141.344(16) . . ?
Si1 P1 Rb1 141.344(16) 121_656 . ?
Ba1 P1 Rb1 76.751(15) . . ?
Ba1 P1 Rb1 76.751(15) 101_666 . ?
Rb11 P1 Rb1 82.25(17) . . ?
Rb11 P1 Rb1 82.25(17) 101_666 . ?
Ba11 P1 Rb1 4.78(16) 105_666 . ?
Ba11 P1 Rb1 4.78(16) . . ?
Si1 P2 Si1 106.66(2) 82_546 78_456 ?
Si1 P2 Si1 106.66(2) 82_546 . ?
Si1 P2 Si1 106.66(2) 78_456 . ?
Si1 P2 Rb11 87.68(12) 82_546 177_556 ?
Si1 P2 Rb11 87.68(12) 78_456 177_556 ?
Si1 P2 Rb11 155.21(19) . 177_556 ?
Si1 P2 Rb11 155.21(19) 82_546 29_545 ?
Si1 P2 Rb11 87.68(12) 78_456 29_545 ?
Si1 P2 Rb11 87.68(12) . 29_545 ?
Rb11 P2 Rb11 72.5(3) 177_556 29_545 ?
Si1 P2 Rb11 87.68(12) 82_546 . ?
Si1 P2 Rb11 155.21(19) 78_456 . ?
Si1 P2 Rb11 87.68(12) . . ?
Rb11 P2 Rb11 72.5(3) 177_556 . ?
Rb11 P2 Rb11 72.5(3) 29_545 . ?
P1 Si1 P1 102.69(3) . 121_656 ?
P1 Si1 P2 109.654(11) . . ?
P1 Si1 P2 109.654(11) 121_656 . ?
P1 Si1 P2 109.652(11) . 28_556 ?
P1 Si1 P2 109.652(11) 121_656 28_556 ?
P2 Si1 P2 114.85(4) . 28_556 ?
P1 Si1 Si1 51.344(16) . 121_656 ?
P1 Si1 Si1 51.345(16) 121_656 121_656 ?
P2 Si1 Si1 122.58(2) . 121_656 ?
P2 Si1 Si1 122.58(2) 28_556 121_656 ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_PY661_a
_database_code_depnum_ccdc_archive 'CCDC 2168166'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Cl Na P20 Si12'
_chemical_formula_weight         1838.96

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.6717(9)
_cell_length_b                   15.6717(9)
_cell_length_c                   15.6717(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3849.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8214
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      33.1

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.173
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    7.338
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8214
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         33.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             424
_reflns_number_gt                386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+3.9387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         424
_refine_ls_number_parameters     24
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0301
_refine_ls_wR_factor_gt          0.0293
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.500000 0.21161(2) 0.500000 0.00604(8) Uani 0.8391(9) 8 d S T P . .
Na11 Na 0.500000 0.2305(10) 0.500000 0.00604(8) Uani 0.161(2) 8 d S T P . .
Na1 Na 0.500000 0.500000 0.52571(10) 0.0230(7) Uani 0.005(2) 8 d S T P . .
Ba11 Ba 0.500000 0.500000 0.52571(10) 0.0230(7) Uani 0.1612(9) 8 d S T P . .
Cl1 Cl 0.500000 0.000000 0.500000 0.0102(4) Uani 1 48 d S T P . .
P1 P 0.500000 0.32911(3) 0.67089(3) 0.00475(13) Uani 1 4 d S T P . .
P2 P 0.33601(3) 0.16399(3) 0.66399(3) 0.00403(15) Uani 1 6 d S T P . .
Si1 Si 0.41232(4) 0.250000 0.750000 0.00386(13) 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 P1 3.2501(3) . ?
Ba1 P1 3.2501(3) 105_666 ?
Ba1 P1 3.2501(3) 106_565 ?
Ba1 P1 3.2501(3) 98_556 ?
Ba1 Cl1 3.3163(3) . ?
Ba1 P2 3.7103(6) 98_556 ?
Ba1 P2 3.7103(6) 100_655 ?
Ba1 P2 3.7103(6) 3_656 ?
Ba1 P2 3.7103(6) . ?
Ba1 Na1 4.1166(16) 105_666 ?
Ba1 Ba1 4.6899(5) 177_556 ?
Na11 P1 3.092(8) . ?
Na11 P1 3.092(8) 105_666 ?
Na11 P1 3.092(8) 106_565 ?
Na11 P1 3.092(8) 98_556 ?
Na11 Na1 3.820(16) 105_666 ?
Na1 Na1 0.570(2) 105_666 ?
Na1 Na1 0.570(2) 101_666 ?
Na1 Na1 0.570(2) 9 ?
Na1 Na1 0.570(2) 5 ?
Na1 Na1 0.806(3) 97_666 ?
P1 Si1 2.2276(7) 121_656 ?
P1 Si1 2.2276(7) . ?
P2 Si1 2.2504(5) . ?
P2 Si1 2.2504(5) 82_546 ?
P2 Si1 2.2504(5) 78_456 ?
Si1 Si1 2.7481(13) 121_656 ?

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
P1 Ba1 P1 71.277(11) . 105_666 ?
P1 Ba1 P1 71.277(11) . 106_565 ?
P1 Ba1 P1 110.98(2) 105_666 106_565 ?
P1 Ba1 P1 110.98(2) . 98_556 ?
P1 Ba1 P1 71.277(11) 105_666 98_556 ?
P1 Ba1 P1 71.277(11) 106_565 98_556 ?
P1 Ba1 Cl1 124.512(11) . . ?
P1 Ba1 Cl1 124.511(11) 105_666 . ?
P1 Ba1 Cl1 124.511(11) 106_565 . ?
P1 Ba1 Cl1 124.511(11) 98_556 . ?
P1 Ba1 P2 133.214(7) . 98_556 ?
P1 Ba1 P2 133.214(7) 105_666 98_556 ?
P1 Ba1 P2 62.820(9) 106_565 98_556 ?
P1 Ba1 P2 62.820(9) 98_556 98_556 ?
Cl1 Ba1 P2 78.396(9) . 98_556 ?
P1 Ba1 P2 62.820(9) . 100_655 ?
P1 Ba1 P2 62.820(9) 105_666 100_655 ?
P1 Ba1 P2 133.214(7) 106_565 100_655 ?
P1 Ba1 P2 133.214(7) 98_556 100_655 ?
Cl1 Ba1 P2 78.396(9) . 100_655 ?
P2 Ba1 P2 156.791(19) 98_556 100_655 ?
P1 Ba1 P2 133.214(7) . 3_656 ?
P1 Ba1 P2 62.820(9) 105_666 3_656 ?
P1 Ba1 P2 133.214(7) 106_565 3_656 ?
P1 Ba1 P2 62.820(9) 98_556 3_656 ?
Cl1 Ba1 P2 78.396(9) . 3_656 ?
P2 Ba1 P2 87.681(4) 98_556 3_656 ?
P2 Ba1 P2 87.681(4) 100_655 3_656 ?
P1 Ba1 P2 62.820(9) . . ?
P1 Ba1 P2 133.214(7) 105_666 . ?
P1 Ba1 P2 62.820(9) 106_565 . ?
P1 Ba1 P2 133.214(7) 98_556 . ?
Cl1 Ba1 P2 78.396(9) . . ?
P2 Ba1 P2 87.681(4) 98_556 . ?
P2 Ba1 P2 87.681(4) 100_655 . ?
P2 Ba1 P2 156.791(19) 3_656 . ?
P1 Ba1 Na1 55.488(11) . 105_666 ?
P1 Ba1 Na1 55.489(11) 105_666 105_666 ?
P1 Ba1 Na1 55.489(11) 106_565 105_666 ?
P1 Ba1 Na1 55.489(11) 98_556 105_666 ?
Cl1 Ba1 Na1 180.0 . 105_666 ?
P2 Ba1 Na1 101.604(9) 98_556 105_666 ?
P2 Ba1 Na1 101.604(9) 100_655 105_666 ?
P2 Ba1 Na1 101.604(9) 3_656 105_666 ?
P2 Ba1 Na1 101.604(9) . 105_666 ?
P1 Ba1 Ba1 113.617(7) . 177_556 ?
P1 Ba1 Ba1 169.511(11) 105_666 177_556 ?
P1 Ba1 Ba1 79.511(11) 106_565 177_556 ?
P1 Ba1 Ba1 113.617(7) 98_556 177_556 ?
Cl1 Ba1 Ba1 45.0 . 177_556 ?
P2 Ba1 Ba1 50.801(7) 98_556 177_556 ?
P2 Ba1 Ba1 110.337(8) 100_655 177_556 ?
P2 Ba1 Ba1 110.337(8) 3_656 177_556 ?
P2 Ba1 Ba1 50.801(7) . 177_556 ?
Na1 Ba1 Ba1 135.0 105_666 177_556 ?
P1 Na11 P1 75.5(2) . 105_666 ?
P1 Na11 P1 75.5(2) . 106_565 ?
P1 Na11 P1 120.1(5) 105_666 106_565 ?
P1 Na11 P1 120.0(5) . 98_556 ?
P1 Na11 P1 75.5(2) 105_666 98_556 ?
P1 Na11 P1 75.5(2) 106_565 98_556 ?
P1 Na11 Na1 60.0(3) . 105_666 ?
P1 Na11 Na1 60.0(3) 105_666 105_666 ?
P1 Na11 Na1 60.0(3) 106_565 105_666 ?
P1 Na11 Na1 60.0(3) 98_556 105_666 ?
Na1 Na1 Na1 60.0 105_666 101_666 ?
Na1 Na1 Na1 90.0 105_666 9 ?
Na1 Na1 Na1 60.0 101_666 9 ?
Na1 Na1 Na1 60.000(1) 105_666 5 ?
Na1 Na1 Na1 90.0 101_666 5 ?
Na1 Na1 Na1 60.000(1) 9 5 ?
Na1 Na1 Na1 45.0 105_666 97_666 ?
Na1 Na1 Na1 45.0 101_666 97_666 ?
Na1 Na1 Na1 45.0 9 97_666 ?
Na1 Na1 Na1 45.0 5 97_666 ?
Na1 Na1 Na11 135.000(2) 105_666 101_666 ?
Na1 Na1 Na11 135.000(5) 101_666 101_666 ?
Na1 Na1 Na11 135.000(2) 9 101_666 ?
Na1 Na1 Na11 135.000(5) 5 101_666 ?
Na1 Na1 Na11 180.0 97_666 101_666 ?
Na1 Na1 Ba1 135.0 105_666 101_666 ?
Na1 Na1 Ba1 135.0 101_666 101_666 ?
Na1 Na1 Ba1 135.0 9 101_666 ?
Na1 Na1 Ba1 135.0 5 101_666 ?
Na1 Na1 Ba1 180.0 97_666 101_666 ?
Na11 Na1 Ba1 0.000(1) 101_666 101_666 ?
Ba1 Cl1 Ba1 180.0 177_556 81_545 ?
Ba1 Cl1 Ba1 90.0 177_556 97_656 ?
Ba1 Cl1 Ba1 90.0 81_545 97_656 ?
Ba1 Cl1 Ba1 90.0 177_556 29_545 ?
Ba1 Cl1 Ba1 90.0 81_545 29_545 ?
Ba1 Cl1 Ba1 90.0 97_656 29_545 ?
Ba1 Cl1 Ba1 90.0 177_556 125_655 ?
Ba1 Cl1 Ba1 90.0 81_545 125_655 ?
Ba1 Cl1 Ba1 90.0 97_656 125_655 ?
Ba1 Cl1 Ba1 180.0 29_545 125_655 ?
Ba1 Cl1 Ba1 90.0 177_556 . ?
Ba1 Cl1 Ba1 90.0 81_545 . ?
Ba1 Cl1 Ba1 180.0 97_656 . ?
Ba1 Cl1 Ba1 90.0 29_545 . ?
Ba1 Cl1 Ba1 90.0 125_655 . ?
Si1 P1 Si1 76.17(3) 121_656 . ?
Si1 P1 Na11 101.8(2) 121_656 101_666 ?
Si1 P1 Na11 101.8(2) . 101_666 ?
Si1 P1 Na11 101.8(2) 121_656 . ?
Si1 P1 Na11 101.8(2) . . ?
Na11 P1 Na11 150.0(5) 101_666 . ?
Si1 P1 Ba1 98.238(8) 121_656 . ?
Si1 P1 Ba1 98.238(8) . . ?
Na11 P1 Ba1 154.5(3) 101_666 . ?
Na11 P1 Ba1 4.5(3) . . ?
Si1 P1 Ba1 98.238(8) 121_656 101_666 ?
Si1 P1 Ba1 98.238(8) . 101_666 ?
Na11 P1 Ba1 4.5(3) 101_666 101_666 ?
Na11 P1 Ba1 154.5(3) . 101_666 ?
Ba1 P1 Ba1 159.02(2) . 101_666 ?
Si1 P2 Si1 106.13(3) . 82_546 ?
Si1 P2 Si1 106.13(3) . 78_456 ?
Si1 P2 Si1 106.13(3) 82_546 78_456 ?
Si1 P2 Ba1 159.50(3) . 177_556 ?
Si1 P2 Ba1 85.775(15) 82_546 177_556 ?
Si1 P2 Ba1 85.775(15) 78_456 177_556 ?
Si1 P2 Ba1 85.775(15) . 29_545 ?
Si1 P2 Ba1 159.50(3) 82_546 29_545 ?
Si1 P2 Ba1 85.775(15) 78_456 29_545 ?
Ba1 P2 Ba1 78.398(14) 177_556 29_545 ?
Si1 P2 Ba1 85.775(15) . . ?
Si1 P2 Ba1 85.775(15) 82_546 . ?
Si1 P2 Ba1 159.50(3) 78_456 . ?
Ba1 P2 Ba1 78.398(14) 177_556 . ?
Ba1 P2 Ba1 78.398(14) 29_545 . ?
P1 Si1 P1 103.83(3) 121_656 . ?
P1 Si1 P2 109.135(11) 121_656 . ?
P1 Si1 P2 109.135(11) . . ?
P1 Si1 P2 109.135(11) 121_656 28_556 ?
P1 Si1 P2 109.135(11) . 28_556 ?
P2 Si1 P2 115.80(5) . 28_556 ?
P1 Si1 Si1 51.914(16) 121_656 121_656 ?
P1 Si1 Si1 51.914(16) . 121_656 ?
P2 Si1 Si1 122.10(2) . 121_656 ?
P2 Si1 Si1 122.10(2) 28_556 121_656 ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.158



####################################################################### 
# 
# 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_Fm-3m_aMixed
_database_code_depnum_ccdc_archive 'CCDC 2168171'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Br P20 Rb Si12'
_chemical_formula_weight         1945.90

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'
Br Br -0.2901 2.4595 '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'
Rb Rb -0.9393 2.9676 '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'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.8031(6)
_cell_length_b                   15.8031(6)
_cell_length_c                   15.8031(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3946.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8464
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      33.0

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    9.316
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8464
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.647
_diffrn_reflns_theta_max         33.044
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             434
_reflns_number_gt                408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0054P)²+10.4902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000078(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         434
_refine_ls_number_parameters     23
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0115
_refine_ls_wR_factor_ref         0.0229
_refine_ls_wR_factor_gt          0.0225
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.500000 0.21789(2) 0.500000 0.00486(6) Uani 0.985(4) 8 d S T P . .
Rb11 Rb 0.500000 0.21789(2) 0.500000 0.00486(6) Uani 0.019(7) 8 d S T P . .
Br1 Br 0.500000 0.000000 0.500000 0.00601(15) Uani 1 48 d S T P . .
Rb1 Rb 0.500000 0.500000 0.500000 0.0120(11) Uani 0.89(4) 48 d S T P . .
Ba11 Ba 0.500000 0.475(3) 0.500000 0.0120(11) Uani 0.015(4) 8 d S T P . .
P1 P 0.500000 0.32823(3) 0.67177(3) 0.00377(11) Uani 1 4 d S T P . .
P2 P 0.33530(3) 0.16470(3) 0.66470(3) 0.00331(13) Uani 1 6 d S T P . .
Si1 Si 0.41248(4) 0.250000 0.750000 0.00297(11) 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 P1 3.2263(2) . ?
Ba1 P1 3.2263(2) 105_666 ?
Ba1 P1 3.2263(2) 106_565 ?
Ba1 P1 3.2263(2) 98_556 ?
Ba1 Br1 3.4434(2) . ?
Ba1 Ba11 4.06(4) . ?
Ba1 Rb1 4.4581(2) . ?
Ba1 Ba11 4.476(4) 101_666 ?
Ba1 Ba11 4.476(4) 105_666 ?
Ba1 Ba11 4.476(4) 5 ?
Ba1 Ba11 4.476(4) 9 ?
Rb1 Ba11 0.40(4) 105_666 ?
Rb1 Ba11 0.40(4) 9 ?
Rb1 Ba11 0.40(4) 101_666 ?
Rb1 Ba11 0.40(4) 5 ?
Rb1 Ba11 0.40(4) 97_666 ?
Rb1 P1 3.8389(6) . ?
Rb1 P1 3.8390(6) 106_565 ?
Rb1 P1 3.8390(6) 10_656 ?
Rb1 P1 3.8390(6) 102_655 ?
Rb1 P1 3.8390(6) 6_566 ?
Rb1 P1 3.8390(6) 98_556 ?
Rb1 P1 3.8390(6) 2_665 ?
Ba11 Ba11 0.57(6) 105_666 ?
Ba11 Ba11 0.57(6) 101_666 ?
Ba11 Ba11 0.57(6) 9 ?
Ba11 Ba11 0.57(6) 5 ?
Ba11 Ba11 0.80(9) 97_666 ?
Ba11 P1 3.57(3) . ?
Ba11 P1 3.57(3) 106_565 ?
Ba11 P1 3.57(3) 98_556 ?
Ba11 P1 3.57(3) 105_666 ?
P1 Si1 2.2293(6) . ?
P1 Si1 2.2293(6) 121_656 ?
P2 Si1 2.2631(4) 78_456 ?
P2 Si1 2.2631(4) . ?
P2 Si1 2.2631(4) 82_546 ?
Si1 Si1 2.7663(12) 121_656 ?

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
P1 Ba1 P1 73.018(10) . 105_666 ?
P1 Ba1 P1 73.018(10) . 106_565 ?
P1 Ba1 P1 114.58(2) 105_666 106_565 ?
P1 Ba1 P1 114.57(2) . 98_556 ?
P1 Ba1 P1 73.019(10) 105_666 98_556 ?
P1 Ba1 P1 73.019(10) 106_565 98_556 ?
P1 Ba1 Br1 122.713(10) . . ?
P1 Ba1 Br1 122.712(10) 105_666 . ?
P1 Ba1 Br1 122.712(10) 106_565 . ?
P1 Ba1 Br1 122.712(10) 98_556 . ?
P1 Ba1 Ba11 57.287(10) . . ?
P1 Ba1 Ba11 57.288(10) 105_666 . ?
P1 Ba1 Ba11 57.288(10) 106_565 . ?
P1 Ba1 Ba11 57.288(10) 98_556 . ?
Br1 Ba1 Ba11 180.0 . . ?
P1 Ba1 Rb1 57.287(10) . . ?
P1 Ba1 Rb1 57.288(10) 105_666 . ?
P1 Ba1 Rb1 57.288(10) 106_565 . ?
P1 Ba1 Rb1 57.288(10) 98_556 . ?
Br1 Ba1 Rb1 180.0 . . ?
Ba11 Ba1 Rb1 0.000(2) . . ?
P1 Ba1 Ba11 52.1(5) . 101_666 ?
P1 Ba1 Ba11 57.44(3) 105_666 101_666 ?
P1 Ba1 Ba11 57.44(3) 106_565 101_666 ?
P1 Ba1 Ba11 62.4(5) 98_556 101_666 ?
Br1 Ba1 Ba11 174.9(5) . 101_666 ?
Ba11 Ba1 Ba11 5.1(5) . 101_666 ?
Rb1 Ba1 Ba11 5.1(5) . 101_666 ?
P1 Ba1 Ba11 57.43(3) . 105_666 ?
P1 Ba1 Ba11 52.2(5) 105_666 105_666 ?
P1 Ba1 Ba11 62.4(5) 106_565 105_666 ?
P1 Ba1 Ba11 57.44(3) 98_556 105_666 ?
Br1 Ba1 Ba11 174.9(5) . 105_666 ?
Ba11 Ba1 Ba11 5.1(5) . 105_666 ?
Rb1 Ba1 Ba11 5.1(5) . 105_666 ?
Ba11 Ba1 Ba11 7.3(8) 101_666 105_666 ?
P1 Ba1 Ba11 62.4(5) . 5 ?
P1 Ba1 Ba11 57.44(3) 105_666 5 ?
P1 Ba1 Ba11 57.44(3) 106_565 5 ?
P1 Ba1 Ba11 52.2(5) 98_556 5 ?
Br1 Ba1 Ba11 174.9(5) . 5 ?
Ba11 Ba1 Ba11 5.1(5) . 5 ?
Rb1 Ba1 Ba11 5.1(5) . 5 ?
Ba11 Ba1 Ba11 10.3(11) 101_666 5 ?
Ba11 Ba1 Ba11 7.3(8) 105_666 5 ?
P1 Ba1 Ba11 57.43(3) . 9 ?
P1 Ba1 Ba11 62.4(5) 105_666 9 ?
P1 Ba1 Ba11 52.2(5) 106_565 9 ?
P1 Ba1 Ba11 57.44(3) 98_556 9 ?
Br1 Ba1 Ba11 174.9(5) . 9 ?
Ba11 Ba1 Ba11 5.1(5) . 9 ?
Rb1 Ba1 Ba11 5.1(5) . 9 ?
Ba11 Ba1 Ba11 7.3(8) 101_666 9 ?
Ba11 Ba1 Ba11 10.3(11) 105_666 9 ?
Ba11 Ba1 Ba11 7.3(8) 5 9 ?
Ba1 Br1 Ba1 90.0 . 177_556 ?
Ba1 Br1 Ba1 180.0 . 97_656 ?
Ba1 Br1 Ba1 90.0 177_556 97_656 ?
Ba1 Br1 Ba1 90.0 . 29_545 ?
Ba1 Br1 Ba1 90.0 177_556 29_545 ?
Ba1 Br1 Ba1 90.0 97_656 29_545 ?
Ba1 Br1 Ba1 90.0 . 125_655 ?
Ba1 Br1 Ba1 90.0 177_556 125_655 ?
Ba1 Br1 Ba1 90.0 97_656 125_655 ?
Ba1 Br1 Ba1 180.0 29_545 125_655 ?
Ba1 Br1 Ba1 90.0 . 81_545 ?
Ba1 Br1 Ba1 180.0 177_556 81_545 ?
Ba1 Br1 Ba1 90.0 97_656 81_545 ?
Ba1 Br1 Ba1 90.0 29_545 81_545 ?
Ba1 Br1 Ba1 90.0 125_655 81_545 ?
Ba11 Rb1 Ba11 180.000(11) 105_666 9 ?
Ba11 Rb1 Ba11 90.00(2) 105_666 101_666 ?
Ba11 Rb1 Ba11 90.00(2) 9 101_666 ?
Ba11 Rb1 Ba11 90.00(2) 105_666 5 ?
Ba11 Rb1 Ba11 90.00(2) 9 5 ?
Ba11 Rb1 Ba11 180.00(7) 101_666 5 ?
Ba11 Rb1 Ba11 90.00(4) 105_666 97_666 ?
Ba11 Rb1 Ba11 90.000(1) 9 97_666 ?
Ba11 Rb1 Ba11 90.00(2) 101_666 97_666 ?
Ba11 Rb1 Ba11 90.0 5 97_666 ?
Ba11 Rb1 P1 90.000(7) 105_666 . ?
Ba11 Rb1 P1 90.000(7) 9 . ?
Ba11 Rb1 P1 45.000(11) 101_666 . ?
Ba11 Rb1 P1 135.000(11) 5 . ?
Ba11 Rb1 P1 135.0 97_666 . ?
Ba11 Rb1 P1 135.000(11) 105_666 106_565 ?
Ba11 Rb1 P1 45.000(11) 9 106_565 ?
Ba11 Rb1 P1 90.00(2) 101_666 106_565 ?
Ba11 Rb1 P1 90.00(2) 5 106_565 ?
Ba11 Rb1 P1 135.00(2) 97_666 106_565 ?
P1 Rb1 P1 60.0 . 106_565 ?
Ba11 Rb1 P1 45.000(11) 105_666 10_656 ?
Ba11 Rb1 P1 135.000(11) 9 10_656 ?
Ba11 Rb1 P1 90.00(2) 101_666 10_656 ?
Ba11 Rb1 P1 90.00(2) 5 10_656 ?
Ba11 Rb1 P1 45.00(2) 97_666 10_656 ?
P1 Rb1 P1 120.0 . 10_656 ?
P1 Rb1 P1 180.0 106_565 10_656 ?
Ba11 Rb1 P1 135.0 105_666 102_655 ?
Ba11 Rb1 P1 45.0 9 102_655 ?
Ba11 Rb1 P1 135.00(2) 101_666 102_655 ?
Ba11 Rb1 P1 45.00(2) 5 102_655 ?
Ba11 Rb1 P1 90.000(14) 97_666 102_655 ?
P1 Rb1 P1 120.0 . 102_655 ?
P1 Rb1 P1 60.0 106_565 102_655 ?
P1 Rb1 P1 120.0 10_656 102_655 ?
Ba11 Rb1 P1 45.0 105_666 6_566 ?
Ba11 Rb1 P1 135.0 9 6_566 ?
Ba11 Rb1 P1 45.00(2) 101_666 6_566 ?
Ba11 Rb1 P1 135.00(2) 5 6_566 ?
Ba11 Rb1 P1 90.000(14) 97_666 6_566 ?
P1 Rb1 P1 60.0 . 6_566 ?
P1 Rb1 P1 120.0 106_565 6_566 ?
P1 Rb1 P1 60.0 10_656 6_566 ?
P1 Rb1 P1 180.0 102_655 6_566 ?
Ba11 Rb1 P1 90.000(7) 105_666 98_556 ?
Ba11 Rb1 P1 90.000(8) 9 98_556 ?
Ba11 Rb1 P1 135.000(11) 101_666 98_556 ?
Ba11 Rb1 P1 45.000(10) 5 98_556 ?
Ba11 Rb1 P1 135.0 97_666 98_556 ?
P1 Rb1 P1 90.0 . 98_556 ?
P1 Rb1 P1 60.0 106_565 98_556 ?
P1 Rb1 P1 120.0 10_656 98_556 ?
P1 Rb1 P1 60.0 102_655 98_556 ?
P1 Rb1 P1 120.0 6_566 98_556 ?
Ba11 Rb1 P1 90.000(7) 105_666 2_665 ?
Ba11 Rb1 P1 90.000(8) 9 2_665 ?
Ba11 Rb1 P1 45.000(11) 101_666 2_665 ?
Ba11 Rb1 P1 135.000(11) 5 2_665 ?
Ba11 Rb1 P1 45.0 97_666 2_665 ?
P1 Rb1 P1 90.0 . 2_665 ?
P1 Rb1 P1 120.0 106_565 2_665 ?
P1 Rb1 P1 60.0 10_656 2_665 ?
P1 Rb1 P1 120.0 102_655 2_665 ?
P1 Rb1 P1 60.0 6_566 2_665 ?
P1 Rb1 P1 180.0 98_556 2_665 ?
Ba11 Ba11 Ba11 59.996(9) 105_666 101_666 ?
Ba11 Ba11 Ba11 89.993(4) 105_666 9 ?
Ba11 Ba11 Ba11 59.996(3) 101_666 9 ?
Ba11 Ba11 Ba11 59.996(8) 105_666 5 ?
Ba11 Ba11 Ba11 89.993(16) 101_666 5 ?
Ba11 Ba11 Ba11 59.996(10) 9 5 ?
Ba11 Ba11 Ba11 44.997(11) 105_666 97_666 ?
Ba11 Ba11 Ba11 45.0 101_666 97_666 ?
Ba11 Ba11 Ba11 44.997(10) 9 97_666 ?
Ba11 Ba11 Ba11 44.997(1) 5 97_666 ?
Ba11 Ba11 P1 117.3(3) 105_666 . ?
Ba11 Ba11 P1 85.4(5) 101_666 . ?
Ba11 Ba11 P1 117.3(3) 9 . ?
Ba11 Ba11 P1 175.4(5) 5 . ?
Ba11 Ba11 P1 130.4(5) 97_666 . ?
Ba11 Ba11 P1 175.4(5) 105_666 106_565 ?
Ba11 Ba11 P1 117.3(3) 101_666 106_565 ?
Ba11 Ba11 P1 85.4(5) 9 106_565 ?
Ba11 Ba11 P1 117.3(3) 5 106_565 ?
Ba11 Ba11 P1 130.4(5) 97_666 106_565 ?
P1 Ba11 P1 65.1(6) . 106_565 ?
Ba11 Ba11 P1 117.3(3) 105_666 98_556 ?
Ba11 Ba11 P1 175.4(5) 101_666 98_556 ?
Ba11 Ba11 P1 117.3(3) 9 98_556 ?
Ba11 Ba11 P1 85.4(5) 5 98_556 ?
Ba11 Ba11 P1 130.4(5) 97_666 98_556 ?
P1 Ba11 P1 99.1(10) . 98_556 ?
P1 Ba11 P1 65.1(6) 106_565 98_556 ?
Ba11 Ba11 P1 85.4(5) 105_666 105_666 ?
Ba11 Ba11 P1 117.3(3) 101_666 105_666 ?
Ba11 Ba11 P1 175.4(5) 9 105_666 ?
Ba11 Ba11 P1 117.3(3) 5 105_666 ?
Ba11 Ba11 P1 130.4(5) 97_666 105_666 ?
P1 Ba11 P1 65.1(6) . 105_666 ?
P1 Ba11 P1 99.1(10) 106_565 105_666 ?
P1 Ba11 P1 65.1(6) 98_556 105_666 ?
Ba11 Ba11 Ba1 135.003(6) 105_666 . ?
Ba11 Ba11 Ba1 135.003(5) 101_666 . ?
Ba11 Ba11 Ba1 135.003(16) 9 . ?
Ba11 Ba11 Ba1 135.003(5) 5 . ?
Ba11 Ba11 Ba1 180.000(11) 97_666 . ?
P1 Ba11 Ba1 49.6(5) . . ?
P1 Ba11 Ba1 49.6(5) 106_565 . ?
P1 Ba11 Ba1 49.6(5) 98_556 . ?
P1 Ba11 Ba1 49.6(5) 105_666 . ?
Ba11 Ba11 Ba1 39.9(5) 105_666 105_666 ?
Ba11 Ba11 Ba1 86.4(4) 101_666 105_666 ?
Ba11 Ba11 Ba1 129.9(5) 9 105_666 ?
Ba11 Ba11 Ba1 86.4(4) 5 105_666 ?
Ba11 Ba11 Ba1 84.9(6) 97_666 105_666 ?
P1 Ba11 Ba1 93.3(3) . 105_666 ?
P1 Ba11 Ba1 144.7(11) 106_565 105_666 ?
P1 Ba11 Ba1 93.3(3) 98_556 105_666 ?
P1 Ba11 Ba1 45.58(2) 105_666 105_666 ?
Ba1 Ba11 Ba1 95.1(5) . 105_666 ?
Si1 P1 Si1 76.70(3) . 121_656 ?
Si1 P1 Ba1 99.607(7) . 101_666 ?
Si1 P1 Ba1 99.607(7) 121_656 101_666 ?
Si1 P1 Ba1 99.607(7) . . ?
Si1 P1 Ba1 99.607(7) 121_656 . ?
Ba1 P1 Ba1 155.43(2) 101_666 . ?
Si1 P1 Ba11 141.42(6) . . ?
Si1 P1 Ba11 141.42(6) 121_656 . ?
Ba1 P1 Ba11 82.3(5) 101_666 . ?
Ba1 P1 Ba11 73.2(5) . . ?
Si1 P1 Ba11 141.42(6) . 101_666 ?
Si1 P1 Ba11 141.42(6) 121_656 101_666 ?
Ba1 P1 Ba11 73.2(5) 101_666 101_666 ?
Ba1 P1 Ba11 82.3(5) . 101_666 ?
Ba11 P1 Ba11 9.1(10) . 101_666 ?
Si1 P1 Rb1 141.651(15) . . ?
Si1 P1 Rb1 141.651(15) 121_656 . ?
Ba1 P1 Rb1 77.713(10) 101_666 . ?
Ba1 P1 Rb1 77.713(10) . . ?
Ba11 P1 Rb1 4.6(5) . . ?
Ba11 P1 Rb1 4.6(5) 101_666 . ?
Si1 P2 Si1 106.69(2) 78_456 . ?
Si1 P2 Si1 106.69(2) 78_456 82_546 ?
Si1 P2 Si1 106.69(2) . 82_546 ?
P1 Si1 P1 103.30(3) 121_656 . ?
P1 Si1 P2 109.536(10) 121_656 28_556 ?
P1 Si1 P2 109.536(10) . 28_556 ?
P1 Si1 P2 109.535(10) 121_656 . ?
P1 Si1 P2 109.534(10) . . ?
P2 Si1 P2 114.78(4) 28_556 . ?
P1 Si1 Si1 51.650(15) 121_656 121_656 ?
P1 Si1 Si1 51.651(15) . 121_656 ?
P2 Si1 Si1 122.61(2) 28_556 121_656 ?
P2 Si1 Si1 122.61(2) . 121_656 ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_VK254_RbSr6Si12P20Br
_database_code_depnum_ccdc_archive 'CCDC 2168170'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br P20 Rb Si12 Sr6'
_chemical_formula_weight         1647.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.6324(14)
_cell_length_b                   15.6324(14)
_cell_length_c                   15.6324(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3820.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2654
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.865
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    11.855
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2654
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             271
_reflns_number_gt                245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+19.5411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         271
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.500000 0.22590(4) 0.500000 0.00770(19) Uani 1 8 d S T P . .
Br1 Br 0.500000 0.000000 0.500000 0.0171(4) Uani 1 48 d S T P . .
Rb1 Rb 0.500000 0.500000 0.500000 0.0121(4) Uani 1 48 d S T P . .
P1 P 0.500000 0.32939(5) 0.67061(5) 0.0048(3) Uani 1 4 d S T P . .
P2 P 0.33645(6) 0.16355(6) 0.66355(6) 0.0049(3) Uani 1 6 d S T P . .
Si1 Si 0.41235(8) 0.250000 0.750000 0.0040(3) 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
Sr1 P1 3.1194(5) . ?
Sr1 P1 3.1194(5) 105_666 ?
Sr1 P1 3.1194(5) 106_565 ?
Sr1 P1 3.1194(5) 98_556 ?
Sr1 Br1 3.5313(7) . ?
Sr1 P2 3.7448(10) 98_556 ?
Sr1 P2 3.7448(10) 100_655 ?
Sr1 P2 3.7448(10) 3_656 ?
Sr1 P2 3.7448(10) . ?
Sr1 Rb1 4.2849(8) . ?
Sr1 Sr1 4.9940(10) 177_556 ?
Sr1 Sr1 4.9940(10) 125_655 ?
Rb1 P1 3.7717(12) . ?
Rb1 P1 3.7718(12) 106_565 ?
Rb1 P1 3.7718(12) 10_656 ?
Rb1 P1 3.7718(12) 102_655 ?
Rb1 P1 3.7718(12) 6_566 ?
Rb1 P1 3.7718(12) 98_556 ?
Rb1 P1 3.7718(12) 2_665 ?
Rb1 P1 3.7718(12) 105_666 ?
Rb1 P1 3.7718(12) 97_666 ?
Rb1 P1 3.7718(12) 9 ?
Rb1 P1 3.7718(12) 101_666 ?
Rb1 P1 3.7718(12) 5 ?
P1 Si1 2.2266(12) . ?
P1 Si1 2.2267(12) 121_656 ?
P2 Si1 2.2495(9) 78_456 ?
P2 Si1 2.2495(9) 82_546 ?
P2 Si1 2.2495(9) . ?
Si1 Si1 2.740(2) 121_656 ?

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
P1 Sr1 P1 74.40(2) . 105_666 ?
P1 Sr1 P1 74.40(2) . 106_565 ?
P1 Sr1 P1 117.52(5) 105_666 106_565 ?
P1 Sr1 P1 117.52(5) . 98_556 ?
P1 Sr1 P1 74.40(2) 105_666 98_556 ?
P1 Sr1 P1 74.40(2) 106_565 98_556 ?
P1 Sr1 Br1 121.24(2) . . ?
P1 Sr1 Br1 121.24(2) 105_666 . ?
P1 Sr1 Br1 121.24(2) 106_565 . ?
P1 Sr1 Br1 121.24(2) 98_556 . ?
P1 Sr1 P2 135.949(12) . 98_556 ?
P1 Sr1 P2 135.949(12) 105_666 98_556 ?
P1 Sr1 P2 63.336(18) 106_565 98_556 ?
P1 Sr1 P2 63.336(18) 98_556 98_556 ?
Br1 Sr1 P2 74.91(2) . 98_556 ?
P1 Sr1 P2 63.337(18) . 100_655 ?
P1 Sr1 P2 63.336(18) 105_666 100_655 ?
P1 Sr1 P2 135.949(12) 106_565 100_655 ?
P1 Sr1 P2 135.949(12) 98_556 100_655 ?
Br1 Sr1 P2 74.91(2) . 100_655 ?
P2 Sr1 P2 149.83(4) 98_556 100_655 ?
P1 Sr1 P2 135.949(12) . 3_656 ?
P1 Sr1 P2 63.336(18) 105_666 3_656 ?
P1 Sr1 P2 135.949(12) 106_565 3_656 ?
P1 Sr1 P2 63.336(18) 98_556 3_656 ?
Br1 Sr1 P2 74.91(2) . 3_656 ?
P2 Sr1 P2 86.116(10) 98_556 3_656 ?
P2 Sr1 P2 86.116(10) 100_655 3_656 ?
P1 Sr1 P2 63.336(18) . . ?
P1 Sr1 P2 135.949(12) 105_666 . ?
P1 Sr1 P2 63.336(18) 106_565 . ?
P1 Sr1 P2 135.949(12) 98_556 . ?
Br1 Sr1 P2 74.91(2) . . ?
P2 Sr1 P2 86.116(10) 98_556 . ?
P2 Sr1 P2 86.116(10) 100_655 . ?
P2 Sr1 P2 149.83(4) 3_656 . ?
P1 Sr1 Rb1 58.76(2) . . ?
P1 Sr1 Rb1 58.76(2) 105_666 . ?
P1 Sr1 Rb1 58.76(2) 106_565 . ?
P1 Sr1 Rb1 58.76(2) 98_556 . ?
Br1 Sr1 Rb1 180.0 . . ?
P2 Sr1 Rb1 105.09(2) 98_556 . ?
P2 Sr1 Rb1 105.09(2) 100_655 . ?
P2 Sr1 Rb1 105.09(2) 3_656 . ?
P2 Sr1 Rb1 105.09(2) . . ?
P1 Sr1 Sr1 111.515(15) . 177_556 ?
P1 Sr1 Sr1 166.24(2) 105_666 177_556 ?
P1 Sr1 Sr1 76.24(2) 106_565 177_556 ?
P1 Sr1 Sr1 111.514(15) 98_556 177_556 ?
Br1 Sr1 Sr1 45.0 . 177_556 ?
P2 Sr1 Sr1 48.179(15) 98_556 177_556 ?
P2 Sr1 Sr1 107.382(17) 100_655 177_556 ?
P2 Sr1 Sr1 107.382(17) 3_656 177_556 ?
P2 Sr1 Sr1 48.180(15) . 177_556 ?
Rb1 Sr1 Sr1 135.0 . 177_556 ?
P1 Sr1 Sr1 166.24(2) . 125_655 ?
P1 Sr1 Sr1 111.514(15) 105_666 125_655 ?
P1 Sr1 Sr1 111.514(15) 106_565 125_655 ?
P1 Sr1 Sr1 76.24(2) 98_556 125_655 ?
Br1 Sr1 Sr1 45.0 . 125_655 ?
P2 Sr1 Sr1 48.179(15) 98_556 125_655 ?
P2 Sr1 Sr1 107.382(17) 100_655 125_655 ?
P2 Sr1 Sr1 48.179(15) 3_656 125_655 ?
P2 Sr1 Sr1 107.382(17) . 125_655 ?
Rb1 Sr1 Sr1 135.0 . 125_655 ?
Sr1 Sr1 Sr1 60.0 177_556 125_655 ?
Sr1 Br1 Sr1 180.0 177_556 81_545 ?
Sr1 Br1 Sr1 90.0 177_556 97_656 ?
Sr1 Br1 Sr1 90.0 81_545 97_656 ?
Sr1 Br1 Sr1 90.0 177_556 29_545 ?
Sr1 Br1 Sr1 90.0 81_545 29_545 ?
Sr1 Br1 Sr1 90.0 97_656 29_545 ?
Sr1 Br1 Sr1 90.0 177_556 125_655 ?
Sr1 Br1 Sr1 90.0 81_545 125_655 ?
Sr1 Br1 Sr1 90.0 97_656 125_655 ?
Sr1 Br1 Sr1 180.0 29_545 125_655 ?
Sr1 Br1 Sr1 90.0 177_556 . ?
Sr1 Br1 Sr1 90.0 81_545 . ?
Sr1 Br1 Sr1 180.0 97_656 . ?
Sr1 Br1 Sr1 90.0 29_545 . ?
Sr1 Br1 Sr1 90.0 125_655 . ?
P1 Rb1 P1 60.0 . 106_565 ?
P1 Rb1 P1 120.0 . 10_656 ?
P1 Rb1 P1 180.000(18) 106_565 10_656 ?
P1 Rb1 P1 120.0 . 102_655 ?
P1 Rb1 P1 60.0 106_565 102_655 ?
P1 Rb1 P1 120.0 10_656 102_655 ?
P1 Rb1 P1 60.0 . 6_566 ?
P1 Rb1 P1 120.0 106_565 6_566 ?
P1 Rb1 P1 60.0 10_656 6_566 ?
P1 Rb1 P1 180.0 102_655 6_566 ?
P1 Rb1 P1 90.0 . 98_556 ?
P1 Rb1 P1 60.0 106_565 98_556 ?
P1 Rb1 P1 120.0 10_656 98_556 ?
P1 Rb1 P1 60.0 102_655 98_556 ?
P1 Rb1 P1 120.0 6_566 98_556 ?
P1 Rb1 P1 90.0 . 2_665 ?
P1 Rb1 P1 120.0 106_565 2_665 ?
P1 Rb1 P1 60.0 10_656 2_665 ?
P1 Rb1 P1 120.0 102_655 2_665 ?
P1 Rb1 P1 60.0 6_566 2_665 ?
P1 Rb1 P1 180.000(18) 98_556 2_665 ?
P1 Rb1 P1 60.0 . 105_666 ?
P1 Rb1 P1 90.0 106_565 105_666 ?
P1 Rb1 P1 90.0 10_656 105_666 ?
P1 Rb1 P1 120.0 102_655 105_666 ?
P1 Rb1 P1 60.0 6_566 105_666 ?
P1 Rb1 P1 60.0 98_556 105_666 ?
P1 Rb1 P1 120.0 2_665 105_666 ?
P1 Rb1 P1 180.0 . 97_666 ?
P1 Rb1 P1 120.0 106_565 97_666 ?
P1 Rb1 P1 60.0 10_656 97_666 ?
P1 Rb1 P1 60.0 102_655 97_666 ?
P1 Rb1 P1 120.0 6_566 97_666 ?
P1 Rb1 P1 90.0 98_556 97_666 ?
P1 Rb1 P1 90.0 2_665 97_666 ?
P1 Rb1 P1 120.0 105_666 97_666 ?
P1 Rb1 P1 120.0 . 9 ?
P1 Rb1 P1 90.0 106_565 9 ?
P1 Rb1 P1 90.0 10_656 9 ?
P1 Rb1 P1 60.0 102_655 9 ?
P1 Rb1 P1 120.0 6_566 9 ?
P1 Rb1 P1 120.0 98_556 9 ?
P1 Rb1 P1 60.0 2_665 9 ?
P1 Rb1 P1 180.0 105_666 9 ?
P1 Rb1 P1 60.0 97_666 9 ?
P1 Rb1 P1 60.0 . 101_666 ?
P1 Rb1 P1 60.0 106_565 101_666 ?
P1 Rb1 P1 120.0 10_656 101_666 ?
P1 Rb1 P1 90.0 102_655 101_666 ?
P1 Rb1 P1 90.0 6_566 101_666 ?
P1 Rb1 P1 120.0 98_556 101_666 ?
P1 Rb1 P1 60.0 2_665 101_666 ?
P1 Rb1 P1 120.0 105_666 101_666 ?
P1 Rb1 P1 120.0 97_666 101_666 ?
P1 Rb1 P1 60.0 9 101_666 ?
P1 Rb1 P1 120.0 . 5 ?
P1 Rb1 P1 120.0 106_565 5 ?
P1 Rb1 P1 60.0 10_656 5 ?
P1 Rb1 P1 90.0 102_655 5 ?
P1 Rb1 P1 90.0 6_566 5 ?
P1 Rb1 P1 60.0 98_556 5 ?
P1 Rb1 P1 120.0 2_665 5 ?
P1 Rb1 P1 60.0 105_666 5 ?
P1 Rb1 P1 60.0 97_666 5 ?
P1 Rb1 P1 120.0 9 5 ?
P1 Rb1 P1 180.0 101_666 5 ?
Si1 P1 Si1 75.96(6) . 121_656 ?
Si1 P1 Sr1 100.805(16) . . ?
Si1 P1 Sr1 100.805(16) 121_656 . ?
Si1 P1 Sr1 100.804(16) . 101_666 ?
Si1 P1 Sr1 100.804(16) 121_656 101_666 ?
Sr1 P1 Sr1 152.48(5) . 101_666 ?
Si1 P1 Rb1 142.02(3) . . ?
Si1 P1 Rb1 142.02(3) 121_656 . ?
Sr1 P1 Rb1 76.24(2) . . ?
Sr1 P1 Rb1 76.24(2) 101_666 . ?
Si1 P2 Si1 105.83(5) 78_456 82_546 ?
Si1 P2 Si1 105.83(5) 78_456 . ?
Si1 P2 Si1 105.83(5) 82_546 . ?
Si1 P2 Sr1 83.90(3) 78_456 177_556 ?
Si1 P2 Sr1 83.90(3) 82_546 177_556 ?
Si1 P2 Sr1 163.25(6) . 177_556 ?
Si1 P2 Sr1 83.90(3) 78_456 29_545 ?
Si1 P2 Sr1 163.25(6) 82_546 29_545 ?
Si1 P2 Sr1 83.90(3) . 29_545 ?
Sr1 P2 Sr1 83.64(3) 177_556 29_545 ?
Si1 P2 Sr1 163.25(6) 78_456 . ?
Si1 P2 Sr1 83.90(3) 82_546 . ?
Si1 P2 Sr1 83.90(3) . . ?
Sr1 P2 Sr1 83.64(3) 177_556 . ?
Sr1 P2 Sr1 83.64(3) 29_545 . ?
P1 Si1 P1 104.04(6) 121_656 . ?
P1 Si1 P2 108.94(2) 121_656 . ?
P1 Si1 P2 108.94(2) . . ?
P1 Si1 P2 108.94(2) 121_656 28_556 ?
P1 Si1 P2 108.94(2) . 28_556 ?
P2 Si1 P2 116.33(9) . 28_556 ?
P1 Si1 Si1 52.02(3) 121_656 121_656 ?
P1 Si1 Si1 52.02(3) . 121_656 ?
P2 Si1 Si1 121.83(4) . 121_656 ?
P2 Si1 Si1 121.83(4) 28_556 121_656 ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.110



####################################################################### 
# 
# 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_PY997_CsBaSiPBr_a2
_database_code_depnum_ccdc_archive 'CCDC 2168172'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Br Cs P20 Si12'
_chemical_formula_weight         1993.34

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.8173(4)
_cell_length_b                   15.8173(4)
_cell_length_c                   15.8173(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3957.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9384
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      33.1

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_F_000             3576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    8.976
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9384
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.575
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             436
_reflns_number_gt                431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+22.8832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000170(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         436
_refine_ls_number_parameters     23
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0133
_refine_ls_wR_factor_ref         0.0318
_refine_ls_wR_factor_gt          0.0317
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_restrained_S_all      1.337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.500000 0.21780(8) 0.500000 0.00461(11) Uani 0.972(6) 8 d S T P . .
Cs11 Cs 0.500000 0.000000 0.699(2) 0.00461(11) Uani 0.028(6) 8 d S T P . .
Cs1 Cs 0.500000 0.500000 0.500000 0.0062(9) Uani 0.81(4) 48 d S T P . .
Ba11 Ba 0.500000 0.500000 0.5223(19) 0.0062(9) Uani 0.028(6) 8 d S T P . .
Br03 Br 0.500000 0.000000 0.500000 0.00661(17) Uani 1 48 d S T P . .
P1 P 0.500000 0.32812(3) 0.67188(3) 0.00336(13) Uani 1 4 d S T P . .
P2 P 0.33526(3) 0.16474(3) 0.66474(3) 0.00293(14) Uani 1 6 d S T P . .
Si1 Si 0.41251(5) 0.250000 0.750000 0.00270(13) 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 Cs11 0.30(3) 81_545 ?
Ba1 P1 3.2305(7) 105_666 ?
Ba1 P1 3.2305(7) 106_565 ?
Ba1 P1 3.2305(7) 98_556 ?
Ba1 P1 3.2305(7) . ?
Ba1 Br03 3.4450(12) . ?
Ba1 Ba11 4.11(3) 105_666 ?
Ba1 Cs1 4.4636(12) . ?
Ba1 Ba11 4.478(4) . ?
Ba1 Ba11 4.478(4) 5 ?
Ba1 Ba11 4.478(4) 101_666 ?
Ba1 Ba11 4.478(4) 97_666 ?
Cs11 Br03 3.14(3) . ?
Cs11 P1 3.402(19) 29_545 ?
Cs11 P1 3.402(19) 121_656 ?
Cs11 P1 3.402(19) 126_645 ?
Cs11 P1 3.402(19) 122_546 ?
Cs11 P2 3.724(5) . ?
Cs11 P2 3.724(5) 99 ?
Cs11 P2 3.724(5) 100_655 ?
Cs11 P2 3.724(5) 2_655 ?
Cs11 Si1 4.267(6) . ?
Cs11 Si1 4.267(6) 173_656 ?
Cs1 Ba11 0.35(3) 105_666 ?
Cs1 Ba11 0.35(3) 9 ?
Cs1 Ba11 0.35(3) 101_666 ?
Cs1 Ba11 0.35(3) 5 ?
Cs1 Ba11 0.35(3) 97_666 ?
Cs1 P1 3.8447(7) 106_565 ?
Cs1 P1 3.8447(7) 10_656 ?
Cs1 P1 3.8447(7) 102_655 ?
Cs1 P1 3.8447(7) 6_566 ?
Cs1 P1 3.8447(7) 98_556 ?
Cs1 P1 3.8447(7) 2_665 ?
Cs1 P1 3.8447(7) 105_666 ?
Ba11 Ba11 0.50(4) 105_666 ?
Ba11 Ba11 0.50(4) 101_666 ?
Ba11 Ba11 0.50(4) 9 ?
Ba11 Ba11 0.50(4) 5 ?
Ba11 Ba11 0.70(6) 97_666 ?
Ba11 P1 3.60(2) 6_566 ?
Ba11 P1 3.60(2) 2_665 ?
Ba11 P1 3.60(2) 101_666 ?
Ba11 P1 3.60(2) . ?
P1 Si1 2.2291(7) . ?
P1 Si1 2.2291(7) 121_656 ?
P2 Si1 2.2650(5) 82_546 ?
P2 Si1 2.2650(5) 78_456 ?
P2 Si1 2.2651(5) . ?
Si1 Si1 2.7678(15) 121_656 ?

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
Cs11 Ba1 P1 122.70(3) 81_545 105_666 ?
Cs11 Ba1 P1 122.696(15) 81_545 106_565 ?
P1 Ba1 P1 114.61(4) 105_666 106_565 ?
Cs11 Ba1 P1 122.70(2) 81_545 98_556 ?
P1 Ba1 P1 73.03(2) 105_666 98_556 ?
P1 Ba1 P1 73.03(2) 106_565 98_556 ?
Cs11 Ba1 P1 122.69(2) 81_545 . ?
P1 Ba1 P1 73.04(2) 105_666 . ?
P1 Ba1 P1 73.04(2) 106_565 . ?
P1 Ba1 P1 114.61(4) 98_556 . ?
Cs11 Ba1 Br03 0.000(15) 81_545 . ?
P1 Ba1 Br03 122.70(2) 105_666 . ?
P1 Ba1 Br03 122.70(2) 106_565 . ?
P1 Ba1 Br03 122.70(2) 98_556 . ?
P1 Ba1 Br03 122.69(2) . . ?
Cs11 Ba1 Ba11 180.00(3) 81_545 105_666 ?
P1 Ba1 Ba11 57.30(2) 105_666 105_666 ?
P1 Ba1 Ba11 57.30(2) 106_565 105_666 ?
P1 Ba1 Ba11 57.30(2) 98_556 105_666 ?
P1 Ba1 Ba11 57.31(2) . 105_666 ?
Br03 Ba1 Ba11 180.0 . 105_666 ?
Cs11 Ba1 Cs1 180.000(15) 81_545 . ?
P1 Ba1 Cs1 57.30(2) 105_666 . ?
P1 Ba1 Cs1 57.30(2) 106_565 . ?
P1 Ba1 Cs1 57.30(2) 98_556 . ?
P1 Ba1 Cs1 57.31(2) . . ?
Br03 Ba1 Cs1 180.0 . . ?
Ba11 Ba1 Cs1 0.000(1) 105_666 . ?
Cs11 Ba1 Ba11 175.5(4) 81_545 . ?
P1 Ba1 Ba11 57.418(15) 105_666 . ?
P1 Ba1 Ba11 57.418(15) 106_565 . ?
P1 Ba1 Ba11 61.8(4) 98_556 . ?
P1 Ba1 Ba11 52.8(4) . . ?
Br03 Ba1 Ba11 175.5(4) . . ?
Ba11 Ba1 Ba11 4.5(4) 105_666 . ?
Cs1 Ba1 Ba11 4.5(4) . . ?
Cs11 Ba1 Ba11 175.5(4) 81_545 5 ?
P1 Ba1 Ba11 52.8(4) 105_666 5 ?
P1 Ba1 Ba11 61.8(4) 106_565 5 ?
P1 Ba1 Ba11 57.418(15) 98_556 5 ?
P1 Ba1 Ba11 57.419(15) . 5 ?
Br03 Ba1 Ba11 175.5(4) . 5 ?
Ba11 Ba1 Ba11 4.5(4) 105_666 5 ?
Cs1 Ba1 Ba11 4.5(4) . 5 ?
Ba11 Ba1 Ba11 6.4(5) . 5 ?
Cs11 Ba1 Ba11 175.5(4) 81_545 101_666 ?
P1 Ba1 Ba11 61.8(4) 105_666 101_666 ?
P1 Ba1 Ba11 52.8(4) 106_565 101_666 ?
P1 Ba1 Ba11 57.418(15) 98_556 101_666 ?
P1 Ba1 Ba11 57.419(15) . 101_666 ?
Br03 Ba1 Ba11 175.5(4) . 101_666 ?
Ba11 Ba1 Ba11 4.5(4) 105_666 101_666 ?
Cs1 Ba1 Ba11 4.5(4) . 101_666 ?
Ba11 Ba1 Ba11 6.4(5) . 101_666 ?
Ba11 Ba1 Ba11 9.0(8) 5 101_666 ?
Cs11 Ba1 Ba11 175.5(4) 81_545 97_666 ?
P1 Ba1 Ba11 57.418(15) 105_666 97_666 ?
P1 Ba1 Ba11 57.418(15) 106_565 97_666 ?
P1 Ba1 Ba11 52.8(4) 98_556 97_666 ?
P1 Ba1 Ba11 61.8(4) . 97_666 ?
Br03 Ba1 Ba11 175.5(4) . 97_666 ?
Ba11 Ba1 Ba11 4.5(4) 105_666 97_666 ?
Cs1 Ba1 Ba11 4.5(4) . 97_666 ?
Ba11 Ba1 Ba11 9.0(8) . 97_666 ?
Ba11 Ba1 Ba11 6.4(5) 5 97_666 ?
Ba11 Ba1 Ba11 6.4(5) 101_666 97_666 ?
Ba1 Cs11 Br03 180.0 29_545 . ?
Ba1 Cs11 P1 53.0(4) 29_545 29_545 ?
Br03 Cs11 P1 127.0(4) . 29_545 ?
Ba1 Cs11 P1 53.0(4) 29_545 121_656 ?
Br03 Cs11 P1 127.0(4) . 121_656 ?
P1 Cs11 P1 68.8(4) 29_545 121_656 ?
Ba1 Cs11 P1 53.0(4) 29_545 126_645 ?
Br03 Cs11 P1 127.0(4) . 126_645 ?
P1 Cs11 P1 106.1(8) 29_545 126_645 ?
P1 Cs11 P1 68.8(4) 121_656 126_645 ?
Ba1 Cs11 P1 53.0(4) 29_545 122_546 ?
Br03 Cs11 P1 127.0(4) . 122_546 ?
P1 Cs11 P1 68.8(4) 29_545 122_546 ?
P1 Cs11 P1 106.1(8) 121_656 122_546 ?
P1 Cs11 P1 68.8(4) 126_645 122_546 ?
Ba1 Cs11 P2 98.3(5) 29_545 . ?
Br03 Cs11 P2 81.7(5) . . ?
P1 Cs11 P2 130.2(5) 29_545 . ?
P1 Cs11 P2 61.83(11) 121_656 . ?
P1 Cs11 P2 61.83(11) 126_645 . ?
P1 Cs11 P2 130.2(5) 122_546 . ?
Ba1 Cs11 P2 98.3(5) 29_545 99 ?
Br03 Cs11 P2 81.7(5) . 99 ?
P1 Cs11 P2 130.2(5) 29_545 99 ?
P1 Cs11 P2 130.2(5) 121_656 99 ?
P1 Cs11 P2 61.83(11) 126_645 99 ?
P1 Cs11 P2 61.83(11) 122_546 99 ?
P2 Cs11 P2 88.80(14) . 99 ?
Ba1 Cs11 P2 98.3(5) 29_545 100_655 ?
Br03 Cs11 P2 81.7(5) . 100_655 ?
P1 Cs11 P2 61.83(11) 29_545 100_655 ?
P1 Cs11 P2 61.83(11) 121_656 100_655 ?
P1 Cs11 P2 130.2(5) 126_645 100_655 ?
P1 Cs11 P2 130.2(5) 122_546 100_655 ?
P2 Cs11 P2 88.80(14) . 100_655 ?
P2 Cs11 P2 163.4(10) 99 100_655 ?
Ba1 Cs11 P2 98.3(5) 29_545 2_655 ?
Br03 Cs11 P2 81.7(5) . 2_655 ?
P1 Cs11 P2 61.83(11) 29_545 2_655 ?
P1 Cs11 P2 130.2(5) 121_656 2_655 ?
P1 Cs11 P2 130.2(5) 126_645 2_655 ?
P1 Cs11 P2 61.83(11) 122_546 2_655 ?
P2 Cs11 P2 163.4(10) . 2_655 ?
P2 Cs11 P2 88.80(14) 99 2_655 ?
P2 Cs11 P2 88.80(14) 100_655 2_655 ?
Ba1 Cs11 Si1 79.1(4) 29_545 . ?
Br03 Cs11 Si1 100.9(4) . . ?
P1 Cs11 Si1 98.3(4) 29_545 . ?
P1 Cs11 Si1 31.28(3) 121_656 . ?
P1 Cs11 Si1 68.1(2) 126_645 . ?
P1 Cs11 Si1 128.8(8) 122_546 . ?
P2 Cs11 Si1 32.02(4) . . ?
P2 Cs11 Si1 116.68(4) 99 . ?
P2 Cs11 Si1 66.79(3) 100_655 . ?
P2 Cs11 Si1 154.52(9) 2_655 . ?
Ba1 Cs11 Si1 79.1(4) 29_545 173_656 ?
Br03 Cs11 Si1 100.9(4) . 173_656 ?
P1 Cs11 Si1 31.28(3) 29_545 173_656 ?
P1 Cs11 Si1 68.1(2) 121_656 173_656 ?
P1 Cs11 Si1 128.8(8) 126_645 173_656 ?
P1 Cs11 Si1 98.3(4) 122_546 173_656 ?
P2 Cs11 Si1 116.67(4) . 173_656 ?
P2 Cs11 Si1 154.52(9) 99 173_656 ?
P2 Cs11 Si1 32.02(4) 100_655 173_656 ?
P2 Cs11 Si1 66.80(3) 2_655 173_656 ?
Si1 Cs11 Si1 87.93(15) . 173_656 ?
Ba11 Cs1 Ba11 180.00(5) 105_666 9 ?
Ba11 Cs1 Ba11 90.00(4) 105_666 101_666 ?
Ba11 Cs1 Ba11 90.00(3) 9 101_666 ?
Ba11 Cs1 Ba11 90.000(9) 105_666 5 ?
Ba11 Cs1 Ba11 90.00(4) 9 5 ?
Ba11 Cs1 Ba11 180.00(3) 101_666 5 ?
Ba11 Cs1 Ba11 90.000(9) 105_666 97_666 ?
Ba11 Cs1 Ba11 90.000(8) 9 97_666 ?
Ba11 Cs1 Ba11 90.000(18) 101_666 97_666 ?
Ba11 Cs1 Ba11 90.000(17) 5 97_666 ?
Ba11 Cs1 P1 45.000(17) 105_666 106_565 ?
Ba11 Cs1 P1 135.000(17) 9 106_565 ?
Ba11 Cs1 P1 45.000(9) 101_666 106_565 ?
Ba11 Cs1 P1 135.000(9) 5 106_565 ?
Ba11 Cs1 P1 90.000(18) 97_666 106_565 ?
Ba11 Cs1 P1 135.000(17) 105_666 10_656 ?
Ba11 Cs1 P1 45.000(17) 9 10_656 ?
Ba11 Cs1 P1 135.000(9) 101_666 10_656 ?
Ba11 Cs1 P1 45.000(9) 5 10_656 ?
Ba11 Cs1 P1 90.000(18) 97_666 10_656 ?
P1 Cs1 P1 180.0 106_565 10_656 ?
Ba11 Cs1 P1 90.000(12) 105_666 102_655 ?
Ba11 Cs1 P1 90.000(12) 9 102_655 ?
Ba11 Cs1 P1 45.0 101_666 102_655 ?
Ba11 Cs1 P1 135.0 5 102_655 ?
Ba11 Cs1 P1 45.000(17) 97_666 102_655 ?
P1 Cs1 P1 60.0 106_565 102_655 ?
P1 Cs1 P1 120.0 10_656 102_655 ?
Ba11 Cs1 P1 90.000(12) 105_666 6_566 ?
Ba11 Cs1 P1 90.000(12) 9 6_566 ?
Ba11 Cs1 P1 135.0 101_666 6_566 ?
Ba11 Cs1 P1 45.0 5 6_566 ?
Ba11 Cs1 P1 135.000(17) 97_666 6_566 ?
P1 Cs1 P1 120.0 106_565 6_566 ?
P1 Cs1 P1 60.0 10_656 6_566 ?
P1 Cs1 P1 180.0 102_655 6_566 ?
Ba11 Cs1 P1 45.0 105_666 98_556 ?
Ba11 Cs1 P1 135.0 9 98_556 ?
Ba11 Cs1 P1 90.000(7) 101_666 98_556 ?
Ba11 Cs1 P1 90.000(6) 5 98_556 ?
Ba11 Cs1 P1 45.000(9) 97_666 98_556 ?
P1 Cs1 P1 60.0 106_565 98_556 ?
P1 Cs1 P1 120.0 10_656 98_556 ?
P1 Cs1 P1 60.0 102_655 98_556 ?
P1 Cs1 P1 120.0 6_566 98_556 ?
Ba11 Cs1 P1 135.0 105_666 2_665 ?
Ba11 Cs1 P1 45.0 9 2_665 ?
Ba11 Cs1 P1 90.000(6) 101_666 2_665 ?
Ba11 Cs1 P1 90.000(6) 5 2_665 ?
Ba11 Cs1 P1 135.000(9) 97_666 2_665 ?
P1 Cs1 P1 120.0 106_565 2_665 ?
P1 Cs1 P1 60.0 10_656 2_665 ?
P1 Cs1 P1 120.0 102_655 2_665 ?
P1 Cs1 P1 60.0 6_566 2_665 ?
P1 Cs1 P1 180.0 98_556 2_665 ?
Ba11 Cs1 P1 45.000(17) 105_666 105_666 ?
Ba11 Cs1 P1 135.000(17) 9 105_666 ?
Ba11 Cs1 P1 135.000(9) 101_666 105_666 ?
Ba11 Cs1 P1 45.000(9) 5 105_666 ?
Ba11 Cs1 P1 90.000(6) 97_666 105_666 ?
P1 Cs1 P1 90.0 106_565 105_666 ?
P1 Cs1 P1 90.0 10_656 105_666 ?
P1 Cs1 P1 120.0 102_655 105_666 ?
P1 Cs1 P1 60.0 6_566 105_666 ?
P1 Cs1 P1 60.0 98_556 105_666 ?
P1 Cs1 P1 120.0 2_665 105_666 ?
Ba11 Ba11 Ba11 60.001(7) 105_666 101_666 ?
Ba11 Ba11 Ba11 90.001(3) 105_666 9 ?
Ba11 Ba11 Ba11 60.001(6) 101_666 9 ?
Ba11 Ba11 Ba11 60.001(14) 105_666 5 ?
Ba11 Ba11 Ba11 90.001(6) 101_666 5 ?
Ba11 Ba11 Ba11 60.001(13) 9 5 ?
Ba11 Ba11 Ba11 45.001(4) 105_666 97_666 ?
Ba11 Ba11 Ba11 45.001(8) 101_666 97_666 ?
Ba11 Ba11 Ba11 45.001(4) 9 97_666 ?
Ba11 Ba11 Ba11 45.001(10) 5 97_666 ?
Ba11 Ba11 P1 117.7(2) 105_666 6_566 ?
Ba11 Ba11 P1 176.0(4) 101_666 6_566 ?
Ba11 Ba11 P1 117.7(2) 9 6_566 ?
Ba11 Ba11 P1 86.0(4) 5 6_566 ?
Ba11 Ba11 P1 131.0(4) 97_666 6_566 ?
Ba11 Ba11 P1 176.0(4) 105_666 2_665 ?
Ba11 Ba11 P1 117.7(2) 101_666 2_665 ?
Ba11 Ba11 P1 86.0(4) 9 2_665 ?
Ba11 Ba11 P1 117.7(2) 5 2_665 ?
Ba11 Ba11 P1 131.0(4) 97_666 2_665 ?
P1 Ba11 P1 64.5(4) 6_566 2_665 ?
Ba11 Ba11 P1 117.7(2) 105_666 101_666 ?
Ba11 Ba11 P1 86.0(4) 101_666 101_666 ?
Ba11 Ba11 P1 117.7(2) 9 101_666 ?
Ba11 Ba11 P1 176.0(4) 5 101_666 ?
Ba11 Ba11 P1 131.0(4) 97_666 101_666 ?
P1 Ba11 P1 97.9(7) 6_566 101_666 ?
P1 Ba11 P1 64.5(4) 2_665 101_666 ?
Ba11 Ba11 P1 86.0(4) 105_666 . ?
Ba11 Ba11 P1 117.7(2) 101_666 . ?
Ba11 Ba11 P1 176.0(4) 9 . ?
Ba11 Ba11 P1 117.7(2) 5 . ?
Ba11 Ba11 P1 131.0(4) 97_666 . ?
P1 Ba11 P1 64.5(4) 6_566 . ?
P1 Ba11 P1 97.9(7) 2_665 . ?
P1 Ba11 P1 64.5(4) 101_666 . ?
Ba11 Ba11 Ba1 134.999(3) 105_666 101_666 ?
Ba11 Ba11 Ba1 134.999(8) 101_666 101_666 ?
Ba11 Ba11 Ba1 134.999(4) 9 101_666 ?
Ba11 Ba11 Ba1 135.000(10) 5 101_666 ?
Ba11 Ba11 Ba1 180.0 97_666 101_666 ?
P1 Ba11 Ba1 49.0(4) 6_566 101_666 ?
P1 Ba11 Ba1 49.0(4) 2_665 101_666 ?
P1 Ba11 Ba1 49.0(4) 101_666 101_666 ?
P1 Ba11 Ba1 49.0(4) . 101_666 ?
Ba11 Ba11 Cs11 134.999(3) 105_666 121_656 ?
Ba11 Ba11 Cs11 134.999(6) 101_666 121_656 ?
Ba11 Ba11 Cs11 134.999(3) 9 121_656 ?
Ba11 Ba11 Cs11 135.000(7) 5 121_656 ?
Ba11 Ba11 Cs11 180.0 97_666 121_656 ?
P1 Ba11 Cs11 49.0(4) 6_566 121_656 ?
P1 Ba11 Cs11 49.0(4) 2_665 121_656 ?
P1 Ba11 Cs11 49.0(4) 101_666 121_656 ?
P1 Ba11 Cs11 49.0(4) . 121_656 ?
Ba1 Ba11 Cs11 0.0 101_666 121_656 ?
Ba11 Ba11 Ba1 86.8(3) 105_666 9 ?
Ba11 Ba11 Ba1 40.5(4) 101_666 9 ?
Ba11 Ba11 Ba1 86.8(3) 9 9 ?
Ba11 Ba11 Ba1 130.5(4) 5 9 ?
Ba11 Ba11 Ba1 85.5(4) 97_666 9 ?
P1 Ba11 Ba1 143.5(8) 6_566 9 ?
P1 Ba11 Ba1 93.0(2) 2_665 9 ?
P1 Ba11 Ba1 45.55(2) 101_666 9 ?
P1 Ba11 Ba1 93.0(2) . 9 ?
Ba1 Ba11 Ba1 94.5(4) 101_666 9 ?
Cs11 Ba11 Ba1 94.5(4) 121_656 9 ?
Cs11 Br03 Cs11 180.0 177_556 81_545 ?
Cs11 Br03 Cs11 90.000(1) 177_556 . ?
Cs11 Br03 Cs11 90.0 81_545 . ?
Cs11 Br03 Cs11 90.000(3) 177_556 125_655 ?
Cs11 Br03 Cs11 90.000(1) 81_545 125_655 ?
Cs11 Br03 Cs11 90.0 . 125_655 ?
Cs11 Br03 Cs11 90.000(1) 177_556 29_545 ?
Cs11 Br03 Cs11 90.000(3) 81_545 29_545 ?
Cs11 Br03 Cs11 90.000(2) . 29_545 ?
Cs11 Br03 Cs11 180.0 125_655 29_545 ?
Cs11 Br03 Cs11 90.000(1) 177_556 97_656 ?
Cs11 Br03 Cs11 90.0 81_545 97_656 ?
Cs11 Br03 Cs11 180.0 . 97_656 ?
Cs11 Br03 Cs11 90.000(1) 125_655 97_656 ?
Cs11 Br03 Cs11 90.0 29_545 97_656 ?
Cs11 Br03 Ba1 180.0 177_556 . ?
Cs11 Br03 Ba1 0.000(1) 81_545 . ?
Cs11 Br03 Ba1 90.000(1) . . ?
Cs11 Br03 Ba1 90.000(1) 125_655 . ?
Cs11 Br03 Ba1 90.000(1) 29_545 . ?
Cs11 Br03 Ba1 90.000(1) 97_656 . ?
Cs11 Br03 Ba1 90.000(1) 177_556 177_556 ?
Cs11 Br03 Ba1 90.000(1) 81_545 177_556 ?
Cs11 Br03 Ba1 90.000(1) . 177_556 ?
Cs11 Br03 Ba1 0.000(1) 125_655 177_556 ?
Cs11 Br03 Ba1 180.0 29_545 177_556 ?
Cs11 Br03 Ba1 90.000(1) 97_656 177_556 ?
Ba1 Br03 Ba1 90.0 . 177_556 ?
Cs11 Br03 Ba1 90.000(1) 177_556 81_545 ?
Cs11 Br03 Ba1 90.000(1) 81_545 81_545 ?
Cs11 Br03 Ba1 90.000(1) . 81_545 ?
Cs11 Br03 Ba1 180.0 125_655 81_545 ?
Cs11 Br03 Ba1 0.000(1) 29_545 81_545 ?
Cs11 Br03 Ba1 90.000(1) 97_656 81_545 ?
Ba1 Br03 Ba1 90.0 . 81_545 ?
Ba1 Br03 Ba1 180.0 177_556 81_545 ?
Cs11 Br03 Ba1 90.000(1) 177_556 125_655 ?
Cs11 Br03 Ba1 90.0 81_545 125_655 ?
Cs11 Br03 Ba1 180.0 . 125_655 ?
Cs11 Br03 Ba1 90.000(1) 125_655 125_655 ?
Cs11 Br03 Ba1 90.0 29_545 125_655 ?
Cs11 Br03 Ba1 0.000(1) 97_656 125_655 ?
Ba1 Br03 Ba1 90.0 . 125_655 ?
Ba1 Br03 Ba1 90.0 177_556 125_655 ?
Ba1 Br03 Ba1 90.0 81_545 125_655 ?
Cs11 Br03 Ba1 90.000(1) 177_556 29_545 ?
Cs11 Br03 Ba1 90.0 81_545 29_545 ?
Cs11 Br03 Ba1 0.000(2) . 29_545 ?
Cs11 Br03 Ba1 90.0 125_655 29_545 ?
Cs11 Br03 Ba1 90.0 29_545 29_545 ?
Cs11 Br03 Ba1 180.0 97_656 29_545 ?
Ba1 Br03 Ba1 90.0 . 29_545 ?
Ba1 Br03 Ba1 90.0 177_556 29_545 ?
Ba1 Br03 Ba1 90.0 81_545 29_545 ?
Ba1 Br03 Ba1 180.0 125_655 29_545 ?
Cs11 Br03 Ba1 0.0 177_556 97_656 ?
Cs11 Br03 Ba1 180.0 81_545 97_656 ?
Cs11 Br03 Ba1 90.000(1) . 97_656 ?
Cs11 Br03 Ba1 90.000(2) 125_655 97_656 ?
Cs11 Br03 Ba1 90.0 29_545 97_656 ?
Cs11 Br03 Ba1 90.000(1) 97_656 97_656 ?
Ba1 Br03 Ba1 180.0 . 97_656 ?
Ba1 Br03 Ba1 90.0 177_556 97_656 ?
Ba1 Br03 Ba1 90.0 81_545 97_656 ?
Ba1 Br03 Ba1 90.0 125_655 97_656 ?
Ba1 Br03 Ba1 90.0 29_545 97_656 ?
Si1 P1 Si1 76.75(4) . 121_656 ?
Si1 P1 Ba1 99.619(16) . 101_666 ?
Si1 P1 Ba1 99.619(16) 121_656 101_666 ?
Si1 P1 Ba1 99.618(16) . . ?
Si1 P1 Ba1 99.618(16) 121_656 . ?
Ba1 P1 Ba1 155.39(4) 101_666 . ?
Si1 P1 Cs11 96.3(3) . 81_545 ?
Si1 P1 Cs11 96.3(3) 121_656 81_545 ?
Ba1 P1 Cs11 159.7(4) 101_666 81_545 ?
Ba1 P1 Cs11 4.3(4) . 81_545 ?
Si1 P1 Cs11 96.3(3) . 121_656 ?
Si1 P1 Cs11 96.3(3) 121_656 121_656 ?
Ba1 P1 Cs11 4.3(4) 101_666 121_656 ?
Ba1 P1 Cs11 159.7(4) . 121_656 ?
Cs11 P1 Cs11 163.9(8) 81_545 121_656 ?
Si1 P1 Ba11 141.45(4) . 105_666 ?
Si1 P1 Ba11 141.45(4) 121_656 105_666 ?
Ba1 P1 Ba11 81.7(4) 101_666 105_666 ?
Ba1 P1 Ba11 73.7(3) . 105_666 ?
Cs11 P1 Ba11 78.0(3) 81_545 105_666 ?
Cs11 P1 Ba11 85.9(7) 121_656 105_666 ?
Si1 P1 Ba11 141.45(4) . . ?
Si1 P1 Ba11 141.45(4) 121_656 . ?
Ba1 P1 Ba11 73.7(4) 101_666 . ?
Ba1 P1 Ba11 81.7(4) . . ?
Cs11 P1 Ba11 85.9(7) 81_545 . ?
Cs11 P1 Ba11 78.0(3) 121_656 . ?
Ba11 P1 Ba11 7.9(7) 105_666 . ?
Si1 P1 Cs1 141.624(18) . . ?
Si1 P1 Cs1 141.623(18) 121_656 . ?
Ba1 P1 Cs1 77.69(2) 101_666 . ?
Ba1 P1 Cs1 77.69(2) . . ?
Cs11 P1 Cs1 82.0(4) 81_545 . ?
Cs11 P1 Cs1 82.0(4) 121_656 . ?
Ba11 P1 Cs1 4.0(4) 105_666 . ?
Ba11 P1 Cs1 4.0(4) . . ?
Si1 P2 Si1 106.73(3) 82_546 78_456 ?
Si1 P2 Si1 106.73(3) 82_546 . ?
Si1 P2 Si1 106.73(3) 78_456 . ?
Si1 P2 Cs11 87.3(3) 82_546 125_655 ?
Si1 P2 Cs11 87.3(3) 78_456 125_655 ?
Si1 P2 Cs11 155.7(5) . 125_655 ?
Si1 P2 Cs11 155.7(5) 82_546 . ?
Si1 P2 Cs11 87.3(3) 78_456 . ?
Si1 P2 Cs11 87.3(3) . . ?
Cs11 P2 Cs11 73.3(7) 125_655 . ?
Si1 P2 Cs11 87.3(3) 82_546 81_545 ?
Si1 P2 Cs11 155.7(5) 78_456 81_545 ?
Si1 P2 Cs11 87.3(3) . 81_545 ?
Cs11 P2 Cs11 73.3(7) 125_655 81_545 ?
Cs11 P2 Cs11 73.3(7) . 81_545 ?
P1 Si1 P1 103.25(4) . 121_656 ?
P1 Si1 P2 109.567(12) . 28_556 ?
P1 Si1 P2 109.567(11) 121_656 28_556 ?
P1 Si1 P2 109.566(11) . . ?
P1 Si1 P2 109.565(11) 121_656 . ?
P2 Si1 P2 114.71(5) 28_556 . ?
P1 Si1 Si1 51.624(18) . 121_656 ?
P1 Si1 Si1 51.625(18) 121_656 121_656 ?
P2 Si1 Si1 122.65(2) 28_556 121_656 ?
P2 Si1 Si1 122.65(2) . 121_656 ?
P1 Si1 Cs11 52.4(4) . 121_656 ?
P1 Si1 Cs11 102.0(3) 121_656 121_656 ?
P2 Si1 Cs11 60.7(2) 28_556 121_656 ?
P2 Si1 Cs11 147.1(3) . 121_656 ?
Si1 Si1 Cs11 71.08(3) 121_656 121_656 ?
P1 Si1 Cs11 102.0(3) . 153_566 ?
P1 Si1 Cs11 52.4(4) 121_656 153_566 ?
P2 Si1 Cs11 60.7(2) 28_556 153_566 ?
P2 Si1 Cs11 147.1(3) . 153_566 ?
Si1 Si1 Cs11 71.08(3) 121_656 153_566 ?
Cs11 Si1 Cs11 62.8(8) 121_656 153_566 ?
P1 Si1 Cs11 52.4(4) . 81_545 ?
P1 Si1 Cs11 102.0(3) 121_656 81_545 ?
P2 Si1 Cs11 147.1(3) 28_556 81_545 ?
P2 Si1 Cs11 60.7(2) . 81_545 ?
Si1 Si1 Cs11 71.08(3) 121_656 81_545 ?
Cs11 Si1 Cs11 104.3(8) 121_656 81_545 ?
Cs11 Si1 Cs11 142.15(6) 153_566 81_545 ?
P1 Si1 Cs11 102.0(3) . . ?
P1 Si1 Cs11 52.4(4) 121_656 . ?
P2 Si1 Cs11 147.1(3) 28_556 . ?
P2 Si1 Cs11 60.7(2) . . ?
Si1 Si1 Cs11 71.08(3) 121_656 . ?
Cs11 Si1 Cs11 142.15(6) 121_656 . ?
Cs11 Si1 Cs11 104.3(8) 153_566 . ?
Cs11 Si1 Cs11 62.8(8) 81_545 . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.122



####################################################################### 
# 
# 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_PY662_aMixed
_database_code_depnum_ccdc_archive 'CCDC 2168169'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Cl P20 Rb Si12'
_chemical_formula_weight         1901.44

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'
Cl Cl 0.1484 0.1585 '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'
Rb Rb -0.9393 2.9676 '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'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.757(3)
_cell_length_b                   15.757(3)
_cell_length_c                   15.757(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     3912(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8594
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      33.1

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.228
_exptl_crystal_F_000             3432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.445
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8594
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         33.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             434
_reflns_number_gt                423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0074P)²+7.2295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         434
_refine_ls_number_parameters     22
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0114
_refine_ls_wR_factor_ref         0.0240
_refine_ls_wR_factor_gt          0.0239
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_restrained_S_all      1.383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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 0.21550(2) 0.500000 0.00422(5) Uani 0.9836(16) 8 d S T P . .
Rb11 Rb 0.500000 0.21550(2) 0.500000 0.00422(5) Uani 0.0165(16) 8 d S T P . .
Rb1 Rb 0.500000 0.500000 0.500000 0.0120(4) Uani 0.900(9) 48 d S T P . .
Ba11 Ba 0.500000 0.5274(9) 0.500000 0.0120(4) Uani 0.0168(14) 8 d S T P . .
Cl1 Cl 0.500000 0.000000 0.500000 0.0067(3) Uani 1 48 d S T P . .
P1 P 0.500000 0.32856(2) 0.67144(2) 0.00314(10) Uani 1 4 d S T P . .
P2 P 0.33545(2) 0.16455(2) 0.66455(2) 0.00287(11) Uani 1 6 d S T P . .
Si1 Si 0.41270(3) 0.250000 0.750000 0.00264(10) 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 P1 3.2360(6) 105_666 ?
Ba1 P1 3.2360(6) . ?
Ba1 P1 3.2360(6) 106_565 ?
Ba1 P1 3.2360(6) 98_556 ?
Ba1 Cl1 3.3956(7) . ?
Ba1 P2 3.7537(8) . ?
Ba1 P2 3.7537(8) 98_556 ?
Ba1 P2 3.7537(8) 100_655 ?
Ba1 P2 3.7537(8) 3_656 ?
Ba1 Ba11 4.051(15) 97_666 ?
Ba1 Rb1 4.4830(9) . ?
Ba1 Ba11 4.5038(17) 5 ?
Rb1 Ba11 0.432(15) 105_666 ?
Rb1 Ba11 0.432(15) 9 ?
Rb1 Ba11 0.432(15) 101_666 ?
Rb1 Ba11 0.432(15) 5 ?
Rb1 Ba11 0.432(15) 97_666 ?
Rb1 P1 3.8204(9) 106_565 ?
Rb1 P1 3.8204(9) 10_656 ?
Rb1 P1 3.8204(9) 102_655 ?
Rb1 P1 3.8204(9) 6_566 ?
Rb1 P1 3.8204(9) 98_556 ?
Rb1 P1 3.8204(9) 2_665 ?
Rb1 P1 3.8204(9) 105_666 ?
Ba11 Ba11 0.61(2) 105_666 ?
Ba11 Ba11 0.61(2) 101_666 ?
Ba11 Ba11 0.61(2) 9 ?
Ba11 Ba11 0.61(2) 5 ?
Ba11 Ba11 0.86(3) 97_666 ?
Ba11 P1 3.528(10) 10_656 ?
Ba11 P1 3.528(10) 2_665 ?
Ba11 P1 3.528(10) 9 ?
Ba11 P1 3.528(10) 97_666 ?
P1 Si1 2.2265(7) 121_656 ?
P1 Si1 2.2265(7) . ?
P2 Si1 2.2600(6) . ?
P2 Si1 2.2600(6) 82_546 ?
P2 Si1 2.2600(6) 78_456 ?
Si1 Si1 2.7513(12) 121_656 ?

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
P1 Ba1 P1 72.356(9) 105_666 . ?
P1 Ba1 P1 113.191(18) 105_666 106_565 ?
P1 Ba1 P1 72.356(9) . 106_565 ?
P1 Ba1 P1 72.356(9) 105_666 98_556 ?
P1 Ba1 P1 113.191(18) . 98_556 ?
P1 Ba1 P1 72.356(9) 106_565 98_556 ?
P1 Ba1 Cl1 123.405(9) 105_666 . ?
P1 Ba1 Cl1 123.405(9) . . ?
P1 Ba1 Cl1 123.405(9) 106_565 . ?
P1 Ba1 Cl1 123.405(9) 98_556 . ?
P1 Ba1 P2 133.978(5) 105_666 . ?
P1 Ba1 P2 62.684(8) . . ?
P1 Ba1 P2 62.684(8) 106_565 . ?
P1 Ba1 P2 133.978(5) 98_556 . ?
Cl1 Ba1 P2 77.651(8) . . ?
P1 Ba1 P2 133.978(5) 105_666 98_556 ?
P1 Ba1 P2 133.978(5) . 98_556 ?
P1 Ba1 P2 62.684(8) 106_565 98_556 ?
P1 Ba1 P2 62.684(8) 98_556 98_556 ?
Cl1 Ba1 P2 77.651(8) . 98_556 ?
P2 Ba1 P2 87.378(3) . 98_556 ?
P1 Ba1 P2 62.684(8) 105_666 100_655 ?
P1 Ba1 P2 62.684(8) . 100_655 ?
P1 Ba1 P2 133.978(5) 106_565 100_655 ?
P1 Ba1 P2 133.978(5) 98_556 100_655 ?
Cl1 Ba1 P2 77.651(7) . 100_655 ?
P2 Ba1 P2 87.379(3) . 100_655 ?
P2 Ba1 P2 155.303(15) 98_556 100_655 ?
P1 Ba1 P2 62.684(8) 105_666 3_656 ?
P1 Ba1 P2 133.978(5) . 3_656 ?
P1 Ba1 P2 133.978(5) 106_565 3_656 ?
P1 Ba1 P2 62.684(8) 98_556 3_656 ?
Cl1 Ba1 P2 77.651(7) . 3_656 ?
P2 Ba1 P2 155.302(15) . 3_656 ?
P2 Ba1 P2 87.379(3) 98_556 3_656 ?
P2 Ba1 P2 87.379(3) 100_655 3_656 ?
P1 Ba1 Ba11 56.595(9) 105_666 97_666 ?
P1 Ba1 Ba11 56.595(9) . 97_666 ?
P1 Ba1 Ba11 56.595(9) 106_565 97_666 ?
P1 Ba1 Ba11 56.595(9) 98_556 97_666 ?
Cl1 Ba1 Ba11 180.0 . 97_666 ?
P2 Ba1 Ba11 102.349(7) . 97_666 ?
P2 Ba1 Ba11 102.349(7) 98_556 97_666 ?
P2 Ba1 Ba11 102.349(7) 100_655 97_666 ?
P2 Ba1 Ba11 102.349(8) 3_656 97_666 ?
P1 Ba1 Rb1 56.595(9) 105_666 . ?
P1 Ba1 Rb1 56.595(9) . . ?
P1 Ba1 Rb1 56.595(9) 106_565 . ?
P1 Ba1 Rb1 56.595(9) 98_556 . ?
Cl1 Ba1 Rb1 180.0 . . ?
P2 Ba1 Rb1 102.349(7) . . ?
P2 Ba1 Rb1 102.349(7) 98_556 . ?
P2 Ba1 Rb1 102.349(7) 100_655 . ?
P2 Ba1 Rb1 102.349(7) 3_656 . ?
Ba11 Ba1 Rb1 0.000(1) 97_666 . ?
P1 Ba1 Ba11 56.770(15) 105_666 5 ?
P1 Ba1 Ba11 51.09(19) . 5 ?
P1 Ba1 Ba11 56.770(15) 106_565 5 ?
P1 Ba1 Ba11 62.10(19) 98_556 5 ?
Cl1 Ba1 Ba11 174.49(19) . 5 ?
P2 Ba1 Ba11 98.43(13) . 5 ?
P2 Ba1 Ba11 106.21(13) 98_556 5 ?
P2 Ba1 Ba11 98.43(14) 100_655 5 ?
P2 Ba1 Ba11 106.21(13) 3_656 5 ?
Ba11 Ba1 Ba11 5.51(19) 97_666 5 ?
Rb1 Ba1 Ba11 5.51(19) . 5 ?
Ba11 Rb1 Ba11 180.0 105_666 9 ?
Ba11 Rb1 Ba11 90.000(7) 105_666 101_666 ?
Ba11 Rb1 Ba11 90.000(7) 9 101_666 ?
Ba11 Rb1 Ba11 90.000(7) 105_666 5 ?
Ba11 Rb1 Ba11 90.000(6) 9 5 ?
Ba11 Rb1 Ba11 180.00(2) 101_666 5 ?
Ba11 Rb1 Ba11 90.000(14) 105_666 97_666 ?
Ba11 Rb1 Ba11 90.0 9 97_666 ?
Ba11 Rb1 Ba11 90.000(7) 101_666 97_666 ?
Ba11 Rb1 Ba11 90.000(7) 5 97_666 ?
Ba11 Rb1 P1 45.000(4) 105_666 106_565 ?
Ba11 Rb1 P1 135.000(3) 9 106_565 ?
Ba11 Rb1 P1 90.000(7) 101_666 106_565 ?
Ba11 Rb1 P1 90.000(7) 5 106_565 ?
Ba11 Rb1 P1 45.000(7) 97_666 106_565 ?
Ba11 Rb1 P1 135.000(4) 105_666 10_656 ?
Ba11 Rb1 P1 45.000(3) 9 10_656 ?
Ba11 Rb1 P1 90.000(7) 101_666 10_656 ?
Ba11 Rb1 P1 90.000(7) 5 10_656 ?
Ba11 Rb1 P1 135.000(7) 97_666 10_656 ?
P1 Rb1 P1 180.0 106_565 10_656 ?
Ba11 Rb1 P1 45.0 105_666 102_655 ?
Ba11 Rb1 P1 135.0 9 102_655 ?
Ba11 Rb1 P1 45.000(7) 101_666 102_655 ?
Ba11 Rb1 P1 135.000(7) 5 102_655 ?
Ba11 Rb1 P1 90.000(5) 97_666 102_655 ?
P1 Rb1 P1 60.0 106_565 102_655 ?
P1 Rb1 P1 120.0 10_656 102_655 ?
Ba11 Rb1 P1 135.0 105_666 6_566 ?
Ba11 Rb1 P1 45.0 9 6_566 ?
Ba11 Rb1 P1 135.000(7) 101_666 6_566 ?
Ba11 Rb1 P1 45.000(7) 5 6_566 ?
Ba11 Rb1 P1 90.000(5) 97_666 6_566 ?
P1 Rb1 P1 120.0 106_565 6_566 ?
P1 Rb1 P1 60.0 10_656 6_566 ?
P1 Rb1 P1 180.0 102_655 6_566 ?
Ba11 Rb1 P1 90.000(3) 105_666 98_556 ?
Ba11 Rb1 P1 90.000(2) 9 98_556 ?
Ba11 Rb1 P1 45.000(3) 101_666 98_556 ?
Ba11 Rb1 P1 135.000(4) 5 98_556 ?
Ba11 Rb1 P1 45.0 97_666 98_556 ?
P1 Rb1 P1 60.0 106_565 98_556 ?
P1 Rb1 P1 120.0 10_656 98_556 ?
P1 Rb1 P1 60.0 102_655 98_556 ?
P1 Rb1 P1 120.0 6_566 98_556 ?
Ba11 Rb1 P1 90.000(3) 105_666 2_665 ?
Ba11 Rb1 P1 90.000(2) 9 2_665 ?
Ba11 Rb1 P1 135.000(3) 101_666 2_665 ?
Ba11 Rb1 P1 45.000(4) 5 2_665 ?
Ba11 Rb1 P1 135.0 97_666 2_665 ?
P1 Rb1 P1 120.0 106_565 2_665 ?
P1 Rb1 P1 60.0 10_656 2_665 ?
P1 Rb1 P1 120.0 102_655 2_665 ?
P1 Rb1 P1 60.0 6_566 2_665 ?
P1 Rb1 P1 180.0 98_556 2_665 ?
Ba11 Rb1 P1 135.000(4) 105_666 105_666 ?
Ba11 Rb1 P1 45.000(3) 9 105_666 ?
Ba11 Rb1 P1 90.000(2) 101_666 105_666 ?
Ba11 Rb1 P1 90.000(2) 5 105_666 ?
Ba11 Rb1 P1 45.000(7) 97_666 105_666 ?
P1 Rb1 P1 90.0 106_565 105_666 ?
P1 Rb1 P1 90.0 10_656 105_666 ?
P1 Rb1 P1 120.0 102_655 105_666 ?
P1 Rb1 P1 60.0 6_566 105_666 ?
P1 Rb1 P1 60.0 98_556 105_666 ?
P1 Rb1 P1 120.0 2_665 105_666 ?
Ba11 Ba11 Ba11 59.996(2) 105_666 101_666 ?
Ba11 Ba11 Ba11 89.994(3) 105_666 9 ?
Ba11 Ba11 Ba11 59.997(3) 101_666 9 ?
Ba11 Ba11 Ba11 59.997(2) 105_666 5 ?
Ba11 Ba11 Ba11 89.994(5) 101_666 5 ?
Ba11 Ba11 Ba11 59.996(1) 9 5 ?
Ba11 Ba11 Ba11 44.997(1) 105_666 97_666 ?
Ba11 Ba11 Ba11 44.997(4) 101_666 97_666 ?
Ba11 Ba11 Ba11 44.997(5) 9 97_666 ?
Ba11 Ba11 Ba11 44.997(3) 5 97_666 ?
Ba11 Ba11 P1 175.03(18) 105_666 10_656 ?
Ba11 Ba11 P1 117.05(11) 101_666 10_656 ?
Ba11 Ba11 P1 85.03(18) 9 10_656 ?
Ba11 Ba11 P1 117.05(11) 5 10_656 ?
Ba11 Ba11 P1 130.03(18) 97_666 10_656 ?
Ba11 Ba11 P1 117.05(11) 105_666 2_665 ?
Ba11 Ba11 P1 175.03(19) 101_666 2_665 ?
Ba11 Ba11 P1 117.05(11) 9 2_665 ?
Ba11 Ba11 P1 85.03(18) 5 2_665 ?
Ba11 Ba11 P1 130.03(18) 97_666 2_665 ?
P1 Ba11 P1 65.6(2) 10_656 2_665 ?
Ba11 Ba11 P1 85.03(19) 105_666 9 ?
Ba11 Ba11 P1 117.05(11) 101_666 9 ?
Ba11 Ba11 P1 175.03(19) 9 9 ?
Ba11 Ba11 P1 117.05(11) 5 9 ?
Ba11 Ba11 P1 130.03(19) 97_666 9 ?
P1 Ba11 P1 99.9(4) 10_656 9 ?
P1 Ba11 P1 65.6(2) 2_665 9 ?
Ba11 Ba11 P1 117.05(11) 105_666 97_666 ?
Ba11 Ba11 P1 85.03(18) 101_666 97_666 ?
Ba11 Ba11 P1 117.05(11) 9 97_666 ?
Ba11 Ba11 P1 175.03(19) 5 97_666 ?
Ba11 Ba11 P1 130.03(18) 97_666 97_666 ?
P1 Ba11 P1 65.6(2) 10_656 97_666 ?
P1 Ba11 P1 99.9(4) 2_665 97_666 ?
P1 Ba11 P1 65.6(2) 9 97_666 ?
Ba11 Ba11 Ba1 135.003(2) 105_666 97_666 ?
Ba11 Ba11 Ba1 135.003(2) 101_666 97_666 ?
Ba11 Ba11 Ba1 135.003(4) 9 97_666 ?
Ba11 Ba11 Ba1 135.003(2) 5 97_666 ?
Ba11 Ba11 Ba1 180.0 97_666 97_666 ?
P1 Ba11 Ba1 49.97(18) 10_656 97_666 ?
P1 Ba11 Ba1 49.97(18) 2_665 97_666 ?
P1 Ba11 Ba1 49.97(18) 9 97_666 ?
P1 Ba11 Ba1 49.97(18) 97_666 97_666 ?
Ba11 Ba11 Ba1 39.49(19) 105_666 9 ?
Ba11 Ba11 Ba1 86.11(13) 101_666 9 ?
Ba11 Ba11 Ba1 129.49(19) 9 9 ?
Ba11 Ba11 Ba1 86.11(13) 5 9 ?
Ba11 Ba11 Ba1 84.49(19) 97_666 9 ?
P1 Ba11 Ba1 145.5(4) 10_656 9 ?
P1 Ba11 Ba1 93.54(11) 2_665 9 ?
P1 Ba11 Ba1 45.537(4) 9 9 ?
P1 Ba11 Ba1 93.54(11) 97_666 9 ?
Ba1 Ba11 Ba1 95.51(19) 97_666 9 ?
Ba11 Ba11 Ba1 86.11(13) 105_666 5 ?
Ba11 Ba11 Ba1 39.49(19) 101_666 5 ?
Ba11 Ba11 Ba1 86.11(13) 9 5 ?
Ba11 Ba11 Ba1 129.49(19) 5 5 ?
Ba11 Ba11 Ba1 84.49(19) 97_666 5 ?
P1 Ba11 Ba1 93.54(11) 10_656 5 ?
P1 Ba11 Ba1 145.5(4) 2_665 5 ?
P1 Ba11 Ba1 93.54(11) 9 5 ?
P1 Ba11 Ba1 45.537(4) 97_666 5 ?
Ba1 Ba11 Ba1 95.51(19) 97_666 5 ?
Ba1 Ba11 Ba1 89.47(4) 9 5 ?
Ba1 Cl1 Ba1 90.0 . 177_556 ?
Ba1 Cl1 Ba1 180.0 . 97_656 ?
Ba1 Cl1 Ba1 90.0 177_556 97_656 ?
Ba1 Cl1 Ba1 90.0 . 29_545 ?
Ba1 Cl1 Ba1 90.0 177_556 29_545 ?
Ba1 Cl1 Ba1 90.0 97_656 29_545 ?
Ba1 Cl1 Ba1 90.0 . 125_655 ?
Ba1 Cl1 Ba1 90.0 177_556 125_655 ?
Ba1 Cl1 Ba1 90.0 97_656 125_655 ?
Ba1 Cl1 Ba1 180.0 29_545 125_655 ?
Ba1 Cl1 Ba1 90.0 . 81_545 ?
Ba1 Cl1 Ba1 180.0 177_556 81_545 ?
Ba1 Cl1 Ba1 90.0 97_656 81_545 ?
Ba1 Cl1 Ba1 90.0 29_545 81_545 ?
Ba1 Cl1 Ba1 90.0 125_655 81_545 ?
Si1 P1 Si1 76.32(3) 121_656 . ?
Si1 P1 Ba1 99.094(6) 121_656 101_666 ?
Si1 P1 Ba1 99.094(6) . 101_666 ?
Si1 P1 Ba1 99.093(6) 121_656 . ?
Si1 P1 Ba1 99.093(6) . . ?
Ba1 P1 Ba1 156.809(18) 101_666 . ?
Si1 P1 Ba11 141.57(3) 121_656 5 ?
Si1 P1 Ba11 141.57(3) . 5 ?
Ba1 P1 Ba11 73.43(19) 101_666 5 ?
Ba1 P1 Ba11 83.37(18) . 5 ?
Si1 P1 Ba11 141.57(3) 121_656 97_666 ?
Si1 P1 Ba11 141.57(3) . 97_666 ?
Ba1 P1 Ba11 83.37(19) 101_666 97_666 ?
Ba1 P1 Ba11 73.43(18) . 97_666 ?
Ba11 P1 Ba11 9.9(4) 5 97_666 ?
Si1 P1 Rb1 141.840(14) 121_656 . ?
Si1 P1 Rb1 141.840(14) . . ?
Ba1 P1 Rb1 78.404(9) 101_666 . ?
Ba1 P1 Rb1 78.405(9) . . ?
Ba11 P1 Rb1 4.97(18) 5 . ?
Ba11 P1 Rb1 4.97(18) 97_666 . ?
Si1 P2 Si1 106.67(2) . 82_546 ?
Si1 P2 Si1 106.67(2) . 78_456 ?
Si1 P2 Si1 106.67(2) 82_546 78_456 ?
Si1 P2 Ba1 84.957(12) . . ?
Si1 P2 Ba1 84.957(12) 82_546 . ?
Si1 P2 Ba1 159.76(3) 78_456 . ?
Si1 P2 Ba1 159.76(3) . 177_556 ?
Si1 P2 Ba1 84.956(12) 82_546 177_556 ?
Si1 P2 Ba1 84.956(12) 78_456 177_556 ?
Ba1 P2 Ba1 79.533(11) . 177_556 ?
Si1 P2 Ba1 84.957(12) . 29_545 ?
Si1 P2 Ba1 159.76(3) 82_546 29_545 ?
Si1 P2 Ba1 84.956(12) 78_456 29_545 ?
Ba1 P2 Ba1 79.533(11) . 29_545 ?
Ba1 P2 Ba1 79.534(11) 177_556 29_545 ?
P1 Si1 P1 103.68(3) 121_656 . ?
P1 Si1 P2 109.438(9) 121_656 28_556 ?
P1 Si1 P2 109.438(9) . 28_556 ?
P1 Si1 P2 109.437(9) 121_656 . ?
P1 Si1 P2 109.437(9) . . ?
P2 Si1 P2 114.83(4) 28_556 . ?
P1 Si1 Si1 51.840(14) 121_656 121_656 ?
P1 Si1 Si1 51.840(14) . 121_656 ?
P2 Si1 Si1 122.588(19) 28_556 121_656 ?
P2 Si1 Si1 122.587(19) . 121_656 ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.131



####################################################################### 
# 
# 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_Fm-3m_a
_database_code_depnum_ccdc_archive 'CCDC 2168168'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Cl K P20 Si12'
_chemical_formula_weight         1855.07

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.7315(6)
_cell_length_b                   15.7315(6)
_cell_length_c                   15.7315(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3893.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7849
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      33.1

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    7.351
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7849
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.663
_diffrn_reflns_theta_max         33.086
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             425
_reflns_number_gt                416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0019P)²+8.7786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         425
_refine_ls_number_parameters     22
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0104
_refine_ls_R_factor_gt           0.0100
_refine_ls_wR_factor_ref         0.0216
_refine_ls_wR_factor_gt          0.0216
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.500000 0.21460(2) 0.500000 0.00483(5) Uani 0.9387(11) 8 d S T P . .
K11 K 0.500000 0.21460(2) 0.500000 0.00483(5) Uani 0.0613(11) 8 d S T P . .
Ba11 Ba 0.500000 0.52409(17) 0.500000 0.0305(15) Uani 0.0616(10) 8 d S T P . .
K1 K 0.500000 0.52409(17) 0.500000 0.0305(15) Uani 0.1051(10) 8 d S T P . .
Cl1 Cl 0.500000 0.000000 0.500000 0.0077(3) Uani 1 48 d S T P . .
P1 P 0.500000 0.32872(2) 0.67128(2) 0.00386(9) Uani 1 4 d S T P . .
P2 P 0.33561(2) 0.16439(2) 0.66439(2) 0.00328(10) Uani 1 6 d S T P . .
Si1 Si 0.41260(3) 0.250000 0.750000 0.00311(9) 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
K11 P1 3.23779(17) 105_666 ?
K11 P1 3.23779(17) 106_565 ?
K11 P1 3.23779(17) 98_556 ?
K11 P1 3.23780(17) . ?
K11 Cl1 3.3760(2) . ?
K11 P2 3.7416(4) . ?
K11 P2 3.7416(4) 98_556 ?
K11 P2 3.7416(4) 100_655 ?
K11 P2 3.7416(4) 3_656 ?
K11 Ba11 4.111(3) 97_666 ?
K11 Ba11 4.5058(3) 9 ?
K11 Ba11 4.5058(3) 5 ?
K1 P1 3.5527(18) 10_656 ?
K1 P1 3.5527(18) 2_665 ?
K1 P1 3.5527(18) 9 ?
K1 P1 3.5526(18) 97_666 ?
K1 P1 3.8293(5) 102_655 ?
K1 P1 3.8293(5) 6_566 ?
K1 P1 3.8293(5) 101_666 ?
P1 Si1 2.2266(5) . ?
P1 Si1 2.2266(5) 121_656 ?
P2 Si1 2.2571(3) 82_546 ?
P2 Si1 2.2571(3) 78_456 ?
P2 Si1 2.2572(3) . ?
Si1 Si1 2.7498(9) 121_656 ?

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
P1 K11 P1 112.647(16) 105_666 106_565 ?
P1 K11 P1 72.093(8) 105_666 98_556 ?
P1 K11 P1 72.093(8) 106_565 98_556 ?
P1 K11 P1 72.093(8) 105_666 . ?
P1 K11 P1 72.093(8) 106_565 . ?
P1 K11 P1 112.648(16) 98_556 . ?
P1 K11 Cl1 123.677(8) 105_666 . ?
P1 K11 Cl1 123.677(8) 106_565 . ?
P1 K11 Cl1 123.677(8) 98_556 . ?
P1 K11 Cl1 123.676(8) . . ?
P1 K11 P2 133.808(5) 105_666 . ?
P1 K11 P2 62.734(7) 106_565 . ?
P1 K11 P2 133.808(5) 98_556 . ?
P1 K11 P2 62.734(7) . . ?
Cl1 K11 P2 77.812(7) . . ?
P1 K11 P2 133.807(5) 105_666 98_556 ?
P1 K11 P2 62.734(7) 106_565 98_556 ?
P1 K11 P2 62.734(7) 98_556 98_556 ?
P1 K11 P2 133.808(5) . 98_556 ?
Cl1 K11 P2 77.813(6) . 98_556 ?
P2 K11 P2 87.446(3) . 98_556 ?
P1 K11 P2 62.734(7) 105_666 100_655 ?
P1 K11 P2 133.807(5) 106_565 100_655 ?
P1 K11 P2 133.808(5) 98_556 100_655 ?
P1 K11 P2 62.733(7) . 100_655 ?
Cl1 K11 P2 77.813(6) . 100_655 ?
P2 K11 P2 87.446(3) . 100_655 ?
P2 K11 P2 155.626(13) 98_556 100_655 ?
P1 K11 P2 62.734(7) 105_666 3_656 ?
P1 K11 P2 133.807(5) 106_565 3_656 ?
P1 K11 P2 62.734(7) 98_556 3_656 ?
P1 K11 P2 133.808(5) . 3_656 ?
Cl1 K11 P2 77.813(6) . 3_656 ?
P2 K11 P2 155.625(13) . 3_656 ?
P2 K11 P2 87.446(3) 98_556 3_656 ?
P2 K11 P2 87.446(3) 100_655 3_656 ?
P1 K11 Ba11 56.323(8) 105_666 97_666 ?
P1 K11 Ba11 56.323(8) 106_565 97_666 ?
P1 K11 Ba11 56.323(8) 98_556 97_666 ?
P1 K11 Ba11 56.324(8) . 97_666 ?
Cl1 K11 Ba11 180.0 . 97_666 ?
P2 K11 Ba11 102.188(6) . 97_666 ?
P2 K11 Ba11 102.187(6) 98_556 97_666 ?
P2 K11 Ba11 102.187(6) 100_655 97_666 ?
P2 K11 Ba11 102.187(6) 3_656 97_666 ?
P1 K11 Ba11 51.50(4) 105_666 9 ?
P1 K11 Ba11 61.15(4) 106_565 9 ?
P1 K11 Ba11 56.458(8) 98_556 9 ?
P1 K11 Ba11 56.460(8) . 9 ?
Cl1 K11 Ba11 175.18(3) . 9 ?
P2 K11 Ba11 105.57(2) . 9 ?
P2 K11 Ba11 105.57(2) 98_556 9 ?
P2 K11 Ba11 98.76(3) 100_655 9 ?
P2 K11 Ba11 98.76(3) 3_656 9 ?
Ba11 K11 Ba11 4.82(3) 97_666 9 ?
P1 K11 Ba11 56.458(8) 105_666 5 ?
P1 K11 Ba11 56.458(8) 106_565 5 ?
P1 K11 Ba11 61.15(4) 98_556 5 ?
P1 K11 Ba11 51.50(4) . 5 ?
Cl1 K11 Ba11 175.18(3) . 5 ?
P2 K11 Ba11 98.76(3) . 5 ?
P2 K11 Ba11 105.57(2) 98_556 5 ?
P2 K11 Ba11 98.76(3) 100_655 5 ?
P2 K11 Ba11 105.57(3) 3_656 5 ?
Ba11 K11 Ba11 4.82(3) 97_666 5 ?
Ba11 K11 Ba11 6.82(5) 9 5 ?
Ba11 K1 Ba11 60.003(1) 105_666 101_666 ?
Ba11 K1 Ba11 90.004(2) 105_666 9 ?
Ba11 K1 Ba11 60.003(1) 101_666 9 ?
Ba11 K1 Ba11 60.003(1) 105_666 5 ?
Ba11 K1 Ba11 90.004(2) 101_666 5 ?
Ba11 K1 Ba11 60.003(2) 9 5 ?
Ba11 K1 Ba11 45.002(1) 105_666 97_666 ?
Ba11 K1 Ba11 45.002(1) 101_666 97_666 ?
Ba11 K1 Ba11 45.002(2) 9 97_666 ?
Ba11 K1 Ba11 45.002(1) 5 97_666 ?
Ba11 K1 P1 175.68(3) 105_666 10_656 ?
Ba11 K1 P1 117.44(2) 101_666 10_656 ?
Ba11 K1 P1 85.67(3) 9 10_656 ?
Ba11 K1 P1 117.44(2) 5 10_656 ?
Ba11 K1 P1 130.67(3) 97_666 10_656 ?
Ba11 K1 P1 117.44(2) 105_666 2_665 ?
Ba11 K1 P1 175.68(3) 101_666 2_665 ?
Ba11 K1 P1 117.442(19) 9 2_665 ?
Ba11 K1 P1 85.67(3) 5 2_665 ?
Ba11 K1 P1 130.67(3) 97_666 2_665 ?
P1 K1 P1 64.86(4) 10_656 2_665 ?
Ba11 K1 P1 85.67(3) 105_666 9 ?
Ba11 K1 P1 117.44(2) 101_666 9 ?
Ba11 K1 P1 175.68(3) 9 9 ?
Ba11 K1 P1 117.44(2) 5 9 ?
Ba11 K1 P1 130.67(3) 97_666 9 ?
P1 K1 P1 98.65(7) 10_656 9 ?
P1 K1 P1 64.86(4) 2_665 9 ?
Ba11 K1 P1 117.44(2) 105_666 97_666 ?
Ba11 K1 P1 85.67(3) 101_666 97_666 ?
Ba11 K1 P1 117.442(19) 9 97_666 ?
Ba11 K1 P1 175.68(3) 5 97_666 ?
Ba11 K1 P1 130.67(3) 97_666 97_666 ?
P1 K1 P1 64.86(4) 10_656 97_666 ?
P1 K1 P1 98.65(7) 2_665 97_666 ?
P1 K1 P1 64.86(4) 9 97_666 ?
Ba11 K1 P1 55.42(3) 105_666 102_655 ?
Ba11 K1 P1 55.42(3) 101_666 102_655 ?
Ba11 K1 P1 115.31(3) 9 102_655 ?
Ba11 K1 P1 115.31(3) 5 102_655 ?
Ba11 K1 P1 84.32(4) 97_666 102_655 ?
P1 K1 P1 126.74(5) 10_656 102_655 ?
P1 K1 P1 126.74(5) 2_665 102_655 ?
P1 K1 P1 62.020(12) 9 102_655 ?
P1 K1 P1 62.020(12) 97_666 102_655 ?
Ba11 K1 P1 115.31(3) 105_666 6_566 ?
Ba11 K1 P1 115.31(3) 101_666 6_566 ?
Ba11 K1 P1 55.42(3) 9 6_566 ?
Ba11 K1 P1 55.42(3) 5 6_566 ?
Ba11 K1 P1 84.32(4) 97_666 6_566 ?
P1 K1 P1 62.020(12) 10_656 6_566 ?
P1 K1 P1 62.020(12) 2_665 6_566 ?
P1 K1 P1 126.74(5) 9 6_566 ?
P1 K1 P1 126.74(5) 97_666 6_566 ?
P1 K1 P1 168.64(8) 102_655 6_566 ?
Ba11 K1 P1 55.42(3) 105_666 101_666 ?
Ba11 K1 P1 115.31(3) 101_666 101_666 ?
Ba11 K1 P1 115.31(3) 9 101_666 ?
Ba11 K1 P1 55.42(3) 5 101_666 ?
Ba11 K1 P1 84.32(4) 97_666 101_666 ?
P1 K1 P1 126.74(5) 10_656 101_666 ?
P1 K1 P1 62.020(12) 2_665 101_666 ?
P1 K1 P1 62.020(12) 9 101_666 ?
P1 K1 P1 126.74(5) 97_666 101_666 ?
P1 K1 P1 89.439(8) 102_655 101_666 ?
P1 K1 P1 89.439(8) 6_566 101_666 ?
K11 Cl1 Ba1 90.0 . 177_556 ?
K11 Cl1 Ba1 180.0 . 97_656 ?
Ba1 Cl1 Ba1 90.0 177_556 97_656 ?
K11 Cl1 Ba1 90.0 . 29_545 ?
Ba1 Cl1 Ba1 90.0 177_556 29_545 ?
Ba1 Cl1 Ba1 90.0 97_656 29_545 ?
K11 Cl1 Ba1 90.0 . 125_655 ?
Ba1 Cl1 Ba1 90.0 177_556 125_655 ?
Ba1 Cl1 Ba1 90.0 97_656 125_655 ?
Ba1 Cl1 Ba1 180.0 29_545 125_655 ?
K11 Cl1 Ba1 90.0 . 81_545 ?
Ba1 Cl1 Ba1 180.0 177_556 81_545 ?
Ba1 Cl1 Ba1 90.0 97_656 81_545 ?
Ba1 Cl1 Ba1 90.0 29_545 81_545 ?
Ba1 Cl1 Ba1 90.0 125_655 81_545 ?
Si1 P1 Si1 76.27(2) . 121_656 ?
Si1 P1 Ba1 98.885(6) . 101_666 ?
Si1 P1 Ba1 98.885(6) 121_656 101_666 ?
Si1 P1 K11 98.885(6) . . ?
Si1 P1 K11 98.885(6) 121_656 . ?
Ba1 P1 K11 157.351(16) 101_666 . ?
Si1 P1 Ba11 141.660(12) . 97_666 ?
Si1 P1 Ba11 141.659(12) 121_656 97_666 ?
Ba1 P1 Ba11 83.00(3) 101_666 97_666 ?
K11 P1 Ba11 74.35(3) . 97_666 ?
Si1 P1 Ba11 141.660(12) . 5 ?
Si1 P1 Ba11 141.659(12) 121_656 5 ?
Ba1 P1 Ba11 74.35(3) 101_666 5 ?
K11 P1 Ba11 83.00(3) . 5 ?
Ba11 P1 Ba11 8.65(7) 97_666 5 ?
Si1 P2 Si1 106.518(18) 82_546 78_456 ?
Si1 P2 Si1 106.518(18) 82_546 . ?
Si1 P2 Si1 106.518(18) 78_456 . ?
Si1 P2 Ba1 85.157(10) 82_546 177_556 ?
Si1 P2 Ba1 85.157(10) 78_456 177_556 ?
Si1 P2 Ba1 159.74(2) . 177_556 ?
Si1 P2 K11 85.157(10) 82_546 . ?
Si1 P2 K11 159.74(2) 78_456 . ?
Si1 P2 K11 85.156(10) . . ?
Ba1 P2 K11 79.287(10) 177_556 . ?
Si1 P2 Ba1 159.74(2) 82_546 29_545 ?
Si1 P2 Ba1 85.157(10) 78_456 29_545 ?
Si1 P2 Ba1 85.156(10) . 29_545 ?
Ba1 P2 Ba1 79.288(10) 177_556 29_545 ?
K11 P2 Ba1 79.287(10) . 29_545 ?
P1 Si1 P1 103.74(2) . 121_656 ?
P1 Si1 Si1 51.867(12) . 121_656 ?
P1 Si1 Si1 51.868(12) 121_656 121_656 ?
P1 Si1 P2 109.351(8) . 28_556 ?
P1 Si1 P2 109.350(8) 121_656 28_556 ?
Si1 Si1 P2 122.453(16) 121_656 28_556 ?
P1 Si1 P2 109.350(8) . . ?
P1 Si1 P2 109.350(8) 121_656 . ?
Si1 Si1 P2 122.452(16) 121_656 . ?
P2 Si1 P2 115.09(3) 28_556 . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_fm3m
_database_code_depnum_ccdc_archive 'CCDC 2168165'
loop_
_audit_author_name
_audit_author_address
'Philip Yox'
;Iowa State University
United States of America
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Cl Cs P20 Si12'
_chemical_formula_weight         1948.88

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   15.7803(7)
_cell_length_b                   15.7803(7)
_cell_length_c                   15.7803(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3929.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8132
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      33.1

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.294
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    8.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8132
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         33.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             434
_reflns_number_gt                410
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0059P)²+6.3215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         434
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0131
_refine_ls_wR_factor_ref         0.0237
_refine_ls_wR_factor_gt          0.0233
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.500000 0.21607(2) 0.500000 0.00391(5) Uani 1 8 d S T P . .
Cs1 Cs 0.500000 0.500000 0.500000 0.00704(10) Uani 1 48 d S T P . .
Cl1 Cl 0.500000 0.000000 0.500000 0.0070(3) Uani 1 48 d S T P . .
P1 P 0.500000 0.32832(3) 0.67168(3) 0.00312(11) Uani 1 4 d S T P . .
P2 P 0.33536(3) 0.16464(3) 0.66464(3) 0.00271(13) Uani 1 6 d S T P . .
Si1 Si 0.41265(4) 0.250000 0.750000 0.00236(11) 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 P1 3.2368(2) . ?
Ba1 P1 3.2368(2) 105_666 ?
Ba1 P1 3.2368(2) 106_565 ?
Ba1 P1 3.2368(2) 98_556 ?
Ba1 Cl1 3.4097(2) . ?
Ba1 P2 3.7627(5) 98_556 ?
Ba1 P2 3.7627(5) 100_655 ?
Ba1 P2 3.7627(5) 3_656 ?
Ba1 P2 3.7627(5) . ?
Ba1 Cs1 4.4804(3) . ?
Ba1 Ba1 4.8221(3) 177_556 ?
Ba1 Ba1 4.8221(3) 125_655 ?
Cs1 P1 3.8314(6) . ?
Cs1 P1 3.8314(6) 106_565 ?
Cs1 P1 3.8314(6) 10_656 ?
Cs1 P1 3.8314(6) 102_655 ?
Cs1 P1 3.8314(6) 6_566 ?
Cs1 P1 3.8314(6) 98_556 ?
Cs1 P1 3.8314(6) 2_665 ?
Cs1 P1 3.8314(6) 105_666 ?
Cs1 P1 3.8314(6) 97_666 ?
Cs1 P1 3.8314(6) 9 ?
Cs1 P1 3.8314(6) 101_666 ?
Cs1 P1 3.8314(6) 5 ?
P1 Si1 2.2259(6) . ?
P1 Si1 2.2259(6) 121_656 ?
P2 Si1 2.2620(4) 82_546 ?
P2 Si1 2.2620(4) 78_456 ?
P2 Si1 2.2620(4) . ?
Si1 Si1 2.7568(12) 121_656 ?

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
P1 Ba1 P1 72.576(10) . 105_666 ?
P1 Ba1 P1 72.576(10) . 106_565 ?
P1 Ba1 P1 113.65(2) 105_666 106_565 ?
P1 Ba1 P1 113.65(2) . 98_556 ?
P1 Ba1 P1 72.577(10) 105_666 98_556 ?
P1 Ba1 P1 72.577(10) 106_565 98_556 ?
P1 Ba1 Cl1 123.176(10) . . ?
P1 Ba1 Cl1 123.175(10) 105_666 . ?
P1 Ba1 Cl1 123.175(10) 106_565 . ?
P1 Ba1 Cl1 123.175(10) 98_556 . ?
P1 Ba1 P2 134.104(6) . 98_556 ?
P1 Ba1 P2 134.104(6) 105_666 98_556 ?
P1 Ba1 P2 62.622(9) 106_565 98_556 ?
P1 Ba1 P2 62.622(9) 98_556 98_556 ?
Cl1 Ba1 P2 77.542(8) . 98_556 ?
P1 Ba1 P2 62.622(9) . 100_655 ?
P1 Ba1 P2 62.622(9) 105_666 100_655 ?
P1 Ba1 P2 134.104(6) 106_565 100_655 ?
P1 Ba1 P2 134.104(6) 98_556 100_655 ?
Cl1 Ba1 P2 77.542(8) . 100_655 ?
P2 Ba1 P2 155.083(17) 98_556 100_655 ?
P1 Ba1 P2 134.104(6) . 3_656 ?
P1 Ba1 P2 62.622(9) 105_666 3_656 ?
P1 Ba1 P2 134.104(6) 106_565 3_656 ?
P1 Ba1 P2 62.622(9) 98_556 3_656 ?
Cl1 Ba1 P2 77.542(8) . 3_656 ?
P2 Ba1 P2 87.333(4) 98_556 3_656 ?
P2 Ba1 P2 87.333(4) 100_655 3_656 ?
P1 Ba1 P2 62.622(9) . . ?
P1 Ba1 P2 134.104(6) 105_666 . ?
P1 Ba1 P2 62.621(9) 106_565 . ?
P1 Ba1 P2 134.104(6) 98_556 . ?
Cl1 Ba1 P2 77.542(8) . . ?
P2 Ba1 P2 87.333(4) 98_556 . ?
P2 Ba1 P2 87.333(4) 100_655 . ?
P2 Ba1 P2 155.084(17) 3_656 . ?
P1 Ba1 Cs1 56.824(10) . . ?
P1 Ba1 Cs1 56.825(10) 105_666 . ?
P1 Ba1 Cs1 56.825(10) 106_565 . ?
P1 Ba1 Cs1 56.825(10) 98_556 . ?
Cl1 Ba1 Cs1 180.0 . . ?
P2 Ba1 Cs1 102.458(8) 98_556 . ?
P2 Ba1 Cs1 102.458(8) 100_655 . ?
P2 Ba1 Cs1 102.458(8) 3_656 . ?
P2 Ba1 Cs1 102.458(8) . . ?
P1 Ba1 Ba1 112.764(7) . 177_556 ?
P1 Ba1 Ba1 168.175(10) 105_666 177_556 ?
P1 Ba1 Ba1 78.175(10) 106_565 177_556 ?
P1 Ba1 Ba1 112.764(7) 98_556 177_556 ?
Cl1 Ba1 Ba1 45.0 . 177_556 ?
P2 Ba1 Ba1 50.151(6) 98_556 177_556 ?
P2 Ba1 Ba1 109.614(7) 100_655 177_556 ?
P2 Ba1 Ba1 109.614(7) 3_656 177_556 ?
P2 Ba1 Ba1 50.151(6) . 177_556 ?
Cs1 Ba1 Ba1 135.0 . 177_556 ?
P1 Ba1 Ba1 168.176(10) . 125_655 ?
P1 Ba1 Ba1 112.764(7) 105_666 125_655 ?
P1 Ba1 Ba1 112.764(7) 106_565 125_655 ?
P1 Ba1 Ba1 78.175(10) 98_556 125_655 ?
Cl1 Ba1 Ba1 45.0 . 125_655 ?
P2 Ba1 Ba1 50.151(6) 98_556 125_655 ?
P2 Ba1 Ba1 109.614(7) 100_655 125_655 ?
P2 Ba1 Ba1 50.151(6) 3_656 125_655 ?
P2 Ba1 Ba1 109.614(7) . 125_655 ?
Cs1 Ba1 Ba1 135.0 . 125_655 ?
Ba1 Ba1 Ba1 60.0 177_556 125_655 ?
P1 Cs1 P1 60.0 . 106_565 ?
P1 Cs1 P1 120.0 . 10_656 ?
P1 Cs1 P1 180.0 106_565 10_656 ?
P1 Cs1 P1 120.0 . 102_655 ?
P1 Cs1 P1 60.0 106_565 102_655 ?
P1 Cs1 P1 120.0 10_656 102_655 ?
P1 Cs1 P1 60.0 . 6_566 ?
P1 Cs1 P1 120.0 106_565 6_566 ?
P1 Cs1 P1 60.0 10_656 6_566 ?
P1 Cs1 P1 180.0 102_655 6_566 ?
P1 Cs1 P1 90.0 . 98_556 ?
P1 Cs1 P1 60.0 106_565 98_556 ?
P1 Cs1 P1 120.0 10_656 98_556 ?
P1 Cs1 P1 60.0 102_655 98_556 ?
P1 Cs1 P1 120.0 6_566 98_556 ?
P1 Cs1 P1 90.0 . 2_665 ?
P1 Cs1 P1 120.0 106_565 2_665 ?
P1 Cs1 P1 60.0 10_656 2_665 ?
P1 Cs1 P1 120.0 102_655 2_665 ?
P1 Cs1 P1 60.0 6_566 2_665 ?
P1 Cs1 P1 180.0 98_556 2_665 ?
P1 Cs1 P1 60.0 . 105_666 ?
P1 Cs1 P1 90.0 106_565 105_666 ?
P1 Cs1 P1 90.0 10_656 105_666 ?
P1 Cs1 P1 120.0 102_655 105_666 ?
P1 Cs1 P1 60.0 6_566 105_666 ?
P1 Cs1 P1 60.0 98_556 105_666 ?
P1 Cs1 P1 120.0 2_665 105_666 ?
P1 Cs1 P1 180.0 . 97_666 ?
P1 Cs1 P1 120.0 106_565 97_666 ?
P1 Cs1 P1 60.0 10_656 97_666 ?
P1 Cs1 P1 60.0 102_655 97_666 ?
P1 Cs1 P1 120.0 6_566 97_666 ?
P1 Cs1 P1 90.0 98_556 97_666 ?
P1 Cs1 P1 90.0 2_665 97_666 ?
P1 Cs1 P1 120.0 105_666 97_666 ?
P1 Cs1 P1 120.0 . 9 ?
P1 Cs1 P1 90.0 106_565 9 ?
P1 Cs1 P1 90.0 10_656 9 ?
P1 Cs1 P1 60.0 102_655 9 ?
P1 Cs1 P1 120.0 6_566 9 ?
P1 Cs1 P1 120.0 98_556 9 ?
P1 Cs1 P1 60.0 2_665 9 ?
P1 Cs1 P1 180.0 105_666 9 ?
P1 Cs1 P1 60.0 97_666 9 ?
P1 Cs1 P1 60.0 . 101_666 ?
P1 Cs1 P1 60.0 106_565 101_666 ?
P1 Cs1 P1 120.0 10_656 101_666 ?
P1 Cs1 P1 90.0 102_655 101_666 ?
P1 Cs1 P1 90.0 6_566 101_666 ?
P1 Cs1 P1 120.0 98_556 101_666 ?
P1 Cs1 P1 60.0 2_665 101_666 ?
P1 Cs1 P1 120.0 105_666 101_666 ?
P1 Cs1 P1 120.0 97_666 101_666 ?
P1 Cs1 P1 60.0 9 101_666 ?
P1 Cs1 P1 120.0 . 5 ?
P1 Cs1 P1 120.0 106_565 5 ?
P1 Cs1 P1 60.0 10_656 5 ?
P1 Cs1 P1 90.0 102_655 5 ?
P1 Cs1 P1 90.0 6_566 5 ?
P1 Cs1 P1 60.0 98_556 5 ?
P1 Cs1 P1 120.0 2_665 5 ?
P1 Cs1 P1 60.0 105_666 5 ?
P1 Cs1 P1 60.0 97_666 5 ?
P1 Cs1 P1 120.0 9 5 ?
P1 Cs1 P1 180.0 101_666 5 ?
Ba1 Cl1 Ba1 180.0 177_556 81_545 ?
Ba1 Cl1 Ba1 90.0 177_556 97_656 ?
Ba1 Cl1 Ba1 90.0 81_545 97_656 ?
Ba1 Cl1 Ba1 90.0 177_556 29_545 ?
Ba1 Cl1 Ba1 90.0 81_545 29_545 ?
Ba1 Cl1 Ba1 90.0 97_656 29_545 ?
Ba1 Cl1 Ba1 90.0 177_556 125_655 ?
Ba1 Cl1 Ba1 90.0 81_545 125_655 ?
Ba1 Cl1 Ba1 90.0 97_656 125_655 ?
Ba1 Cl1 Ba1 180.0 29_545 125_655 ?
Ba1 Cl1 Ba1 90.0 177_556 . ?
Ba1 Cl1 Ba1 90.0 81_545 . ?
Ba1 Cl1 Ba1 180.0 97_656 . ?
Ba1 Cl1 Ba1 90.0 29_545 . ?
Ba1 Cl1 Ba1 90.0 125_655 . ?
Si1 P1 Si1 76.52(3) . 121_656 ?
Si1 P1 Ba1 99.258(7) . . ?
Si1 P1 Ba1 99.258(7) 121_656 . ?
Si1 P1 Ba1 99.258(7) . 101_666 ?
Si1 P1 Ba1 99.258(7) 121_656 101_666 ?
Ba1 P1 Ba1 156.35(2) . 101_666 ?
Si1 P1 Cs1 141.740(15) . . ?
Si1 P1 Cs1 141.739(15) 121_656 . ?
Ba1 P1 Cs1 78.176(10) . . ?
Ba1 P1 Cs1 78.177(10) 101_666 . ?
Si1 P2 Si1 106.71(2) 82_546 78_456 ?
Si1 P2 Si1 106.71(2) 82_546 . ?
Si1 P2 Si1 106.71(2) 78_456 . ?
Si1 P2 Ba1 84.862(13) 82_546 177_556 ?
Si1 P2 Ba1 84.862(13) 78_456 177_556 ?
Si1 P2 Ba1 159.83(3) . 177_556 ?
Si1 P2 Ba1 159.83(3) 82_546 29_545 ?
Si1 P2 Ba1 84.862(13) 78_456 29_545 ?
Si1 P2 Ba1 84.861(13) . 29_545 ?
Ba1 P2 Ba1 79.697(13) 177_556 29_545 ?
Si1 P2 Ba1 84.861(13) 82_546 . ?
Si1 P2 Ba1 159.83(3) 78_456 . ?
Si1 P2 Ba1 84.861(13) . . ?
Ba1 P2 Ba1 79.698(13) 177_556 . ?
Ba1 P2 Ba1 79.698(13) 29_545 . ?
P1 Si1 P1 103.48(3) 121_656 . ?
P1 Si1 P2 109.505(10) 121_656 . ?
P1 Si1 P2 109.504(10) . . ?
P1 Si1 P2 109.505(10) 121_656 28_556 ?
P1 Si1 P2 109.504(10) . 28_556 ?
P2 Si1 P2 114.74(4) . 28_556 ?
P1 Si1 Si1 51.739(15) 121_656 121_656 ?
P1 Si1 Si1 51.740(15) . 121_656 ?
P2 Si1 Si1 122.63(2) . 121_656 ?
P2 Si1 Si1 122.63(2) 28_556 121_656 ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.121



