#------------------------------------------------------------------------------
#$Date: 2022-06-18 00:57:06 +0300 (Sat, 18 Jun 2022) $
#$Revision: 276084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130244.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_7130244
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 Cl P20 Rb Si12'
_chemical_formula_weight         1901.44
_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                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   15.757(3)
_cell_length_b                   15.757(3)
_cell_length_c                   15.757(3)
_cell_measurement_reflns_used    8594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.24
_cell_volume                     3912.2(13)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8594
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.121
_diffrn_reflns_theta_min         2.239
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    8.445
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    3.228
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         434
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.383
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0074P)²+7.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0239
_refine_ls_wR_factor_ref         0.0240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                423
_reflns_number_total             434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           PY662_aMixed
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3912(2)
_cod_database_code               7130244
_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 0.21550(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 . .
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'
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 ?
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 ?
