#------------------------------------------------------------------------------
#$Date: 2022-06-18 00:57:06 +0300 (Sat, 18 Jun 2022) $
#$Revision: 276084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130243
loop_
_publ_author_name
'Yox, Philip'
'Porter, Andrew P.'
'Dorn, Rick W.'
'Kyveryga, Victoria'
'Rossini, Aaron J.'
'Kovnir, Kirill'
_publ_section_title
;
 Semiconducting silicon--phosphorus frameworks for caging exotic
 polycations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02304K
_journal_year                    2022
_chemical_formula_sum            'Ba6 Br Cs P20 Si12'
_chemical_formula_weight         1993.34
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8173(4)
_cell_length_b                   15.8173(4)
_cell_length_c                   15.8173(4)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.58
_cell_volume                     3957.28(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9384
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_min         2.575
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    8.976
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.463
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.000170(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0114P)²+22.8832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                431
_reflns_number_total             436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           PY997_CsBaSiPBr_a2
_cod_original_cell_volume        3957.3(3)
_cod_database_code               7130243
_shelx_shelxl_version_number     2018/3
_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'
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 . .
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'
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 . ?
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 ?
