#------------------------------------------------------------------------------
#$Date: 2022-06-18 00:57:06 +0300 (Sat, 18 Jun 2022) $
#$Revision: 276084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130241.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_7130241
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 P20 Rb Si12'
_chemical_formula_weight         1945.90
_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                   15.8031(6)
_cell_length_b                   15.8031(6)
_cell_length_c                   15.8031(6)
_cell_measurement_reflns_used    8464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      3.65
_cell_volume                     3946.6(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.995
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8464
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.044
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    9.316
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.630
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.000078(9)
_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   1.134
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         434
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0115
_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)+(0.0054P)²+10.4902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0225
_refine_ls_wR_factor_ref         0.0229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                408
_reflns_number_total             434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           Fm-3m_aMixed
_cod_original_cell_volume        3946.6(4)
_cod_database_code               7130241
_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 0.21789(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 . .
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'
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 ?
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 ?
