#------------------------------------------------------------------------------
#$Date: 2022-06-18 00:57:06 +0300 (Sat, 18 Jun 2022) $
#$Revision: 276084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130236.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_7130236
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            'Ba5.94 Cs1.06 I0.94 P20 Si12'
_chemical_formula_weight         2032.12
_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                   15.8615(6)
_cell_length_b                   15.8615(6)
_cell_length_c                   15.8615(6)
_cell_measurement_reflns_used    7617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.22
_cell_volume                     3990.6(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 0.987
_diffrn_measured_fraction_theta_max 0.993
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.622
_diffrn_reflns_theta_min         3.633
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    8.673
_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    3.396
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         419
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.186
_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)+(0.0075P)²+8.2526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0233
_refine_ls_wR_factor_ref         0.0237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                391
_reflns_number_total             419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           Fm3m_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        3990.6(5)
_cod_database_code               7130236
_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 0.22165(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 . .
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'
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 . ?
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 ?
