#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:25:45 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302646 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719294.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_7719294
loop_
_publ_author_name
'Ie, Thomas S.'
'Nathan, Siddhartha S.'
'Rondinelli, James M.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Mixed-anion chalcogenide-halide semiconductors
 A₂BaTaS₄Cl (A = K, Rb, Cs) and
 K₂BaNbS₄Cl.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13588
_journal_page_last               13597
_journal_paper_doi               10.1039/d5dt01676b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Ba1 Cl Cs2 S4 Ta'
_chemical_formula_sum            'Ba Cl Cs2 S4 Ta'
_chemical_formula_weight         747.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-13 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.7216(2)
_cell_length_b                   25.4311(4)
_cell_length_c                   14.1934(3)
_cell_measurement_reflns_used    16793
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      33.5710
_cell_measurement_theta_min      2.8550
_cell_volume                     4591.91(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  98.00   0.50  100.00    --   17.62  23.00-107.00  216
  2  ω    -10.00  98.00   0.50  100.00    --   17.62  23.00-107.00  216
  3  ω     42.00  96.00   0.50  100.00    --   17.62 178.00 -30.00  108
  4  ω     10.00  67.00   0.50  100.00    --   17.62-120.00  18.00  114
  5  ω     42.00  96.00   0.50  100.00    --   17.62 178.00  60.00  108
  6  ω     42.00  96.00   0.50  100.00    --   17.62 178.00   0.00  108
  7  ω    -96.00 -41.00   0.50  100.00    --  -18.41-178.00  90.00  110
  8  ω    -63.00 -38.00   0.50  100.00    --   17.62 -23.00  88.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0277194000
_diffrn_orient_matrix_UB_12      0.0226549000
_diffrn_orient_matrix_UB_13      0.0152741000
_diffrn_orient_matrix_UB_21      -0.0479068000
_diffrn_orient_matrix_UB_22      -0.0142407000
_diffrn_orient_matrix_UB_23      -0.0020238000
_diffrn_orient_matrix_UB_31      0.0068608000
_diffrn_orient_matrix_UB_32      -0.0078895000
_diffrn_orient_matrix_UB_33      0.0475113000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.614
_diffrn_reflns_theta_min         2.681
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.076
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.70a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.327
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.024
_refine_diff_density_max         5.165
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0306P)²+25.1787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3606
_reflns_number_total             4277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01676b2.cif
_cod_data_source_block           full5_block_100k
_cod_depositor_comments
'Adding full bibliography for 7719288--7719294.cif.'
_cod_database_code               7719294
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cs2 Ba Ta S4 Cl'
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8662(19)
 0.1338(19)
2. Shared sites
{Ba1, Cs1}
{Ba2, Cs2}
3. Uiso/Uaniso restraints and constraints
Uanis(Ba1) = Uanis(Cs1)
Uanis(Ba2) = Uanis(Cs2)
4. Others
 Fixed Sof: Ba1(0.166667) Ba2(0.333333) Cs1(0.083333) Cs2(0.166667)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.573
_oxdiff_exptl_absorpt_empirical_full_min 0.712
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'
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
Ta1 Ta 0.23274(2) 0.11820(2) 0.24914(2) 0.01047(5) Uani 1 1 d . . . . .
Ba1 Ba 0.000000 0.000000 0.250000 0.01176(8) Uani 0.6667 4 d S T P . .
Ba2 Ba 0.24530(2) 0.45506(2) 0.000000 0.01232(7) Uani 0.6667 2 d S T P . .
Ba3 Ba 0.08810(2) 0.12559(2) 0.000000 0.00938(6) Uani 1 2 d S T P . .
Cs1 Cs 0.000000 0.000000 0.250000 0.01176(8) Uani 0.3333 4 d S T P . .
Cs2 Cs 0.24530(2) 0.45506(2) 0.000000 0.01232(7) Uani 0.3333 2 d S T P . .
Cs3 Cs 0.41660(2) 0.12724(2) 0.000000 0.01181(7) Uani 1 2 d S T P . .
Cs4 Cs 0.500000 0.000000 0.250000 0.01418(8) Uani 1 4 d S T P . .
Cs5 Cs 0.000000 0.25545(2) 0.250000 0.01463(6) Uani 1 2 d S T P . .
Cs6 Cs 0.24876(2) 0.29400(2) 0.000000 0.01089(6) Uani 1 2 d S T P . .
Cl1 Cl 0.00151(8) 0.24194(5) 0.000000 0.0153(2) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 0.000000 0.000000 0.0424(7) Uani 1 4 d S T P . .
Cl3 Cl 0.000000 0.000000 0.000000 0.0178(3) Uani 1 4 d S T P . .
S1 S 0.09614(7) 0.11200(4) 0.35193(7) 0.01723(17) Uani 1 1 d . . . . .
S2 S 0.11892(7) 0.38377(4) 0.16405(8) 0.0224(2) Uani 1 1 d . . . . .
S3 S 0.22069(7) 0.04939(3) 0.14723(6) 0.01502(16) Uani 1 1 d . . . . .
S4 S 0.22652(7) 0.19115(4) 0.15917(7) 0.01811(17) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -1 0.0363
0 -1 2 0.0205
1 -1 0 0.0361
1 -1 1 0.0257
-2 1 0 0.0085
1 1 -2 0.0357
-2 0 -1 0.0095
2 1 0 0.0194
0 1 0 0.0135
-1 -2 0 0.0028
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
Ba2 Ta1 Cs3 136.304(7) 13 . ?
Ba2 Ta1 Cs4 68.859(4) 13 . ?
Ba2 Ta1 Cs5 113.279(5) 13 . ?
Ba2 Ta1 Cs6 59.590(6) 13 13 ?
Ba3 Ta1 Ba2 146.824(8) . 13 ?
Ba3 Ta1 Cs3 60.887(6) . . ?
Ba3 Ta1 Cs4 112.273(5) . . ?
Ba3 Ta1 Cs5 70.621(4) . . ?
Ba3 Ta1 Cs6 138.616(6) . 13 ?
Cs3 Ta1 Cs4 68.003(4) . . ?
Cs3 Ta1 Cs5 108.495(5) . . ?
Cs4 Ta1 Cs5 171.780(6) . . ?
Cs6 Ta1 Cs3 130.159(7) 13 . ?
Cs6 Ta1 Cs4 107.891(5) 13 . ?
Cs6 Ta1 Cs5 68.245(4) 13 . ?
S1 Ta1 Ba2 56.91(3) . 13 ?
S1 Ta1 Ba3 102.67(2) . . ?
S1 Ta1 Cs3 163.50(2) . . ?
S1 Ta1 Cs4 121.66(3) . . ?
S1 Ta1 Cs5 63.69(3) . . ?
S1 Ta1 Cs6 62.41(2) . 13 ?
S1 Ta1 S3 107.64(3) . . ?
S2 Ta1 Ba2 56.53(3) 13 13 ?
S2 Ta1 Ba3 150.62(3) 13 . ?
S2 Ta1 Cs3 89.73(3) 13 . ?
S2 Ta1 Cs4 49.96(2) 13 . ?
S2 Ta1 Cs5 123.85(2) 13 . ?
S2 Ta1 Cs6 60.18(2) 13 13 ?
S2 Ta1 S1 106.71(4) 13 . ?
S2 Ta1 S3 112.75(3) 13 . ?
S3 Ta1 Ba2 102.17(2) . 13 ?
S3 Ta1 Ba3 56.07(2) . . ?
S3 Ta1 Cs3 63.22(2) . . ?
S3 Ta1 Cs4 62.80(2) . . ?
S3 Ta1 Cs5 122.99(2) . . ?
S3 Ta1 Cs6 161.70(2) . 13 ?
S4 Ta1 Ba2 152.13(3) . 13 ?
S4 Ta1 Ba3 56.15(3) . . ?
S4 Ta1 Cs3 60.19(2) . . ?
S4 Ta1 Cs4 124.97(2) . . ?
S4 Ta1 Cs5 49.53(2) . . ?
S4 Ta1 Cs6 92.55(3) . 13 ?
S4 Ta1 S1 113.18(4) . . ?
S4 Ta1 S2 110.94(4) . 13 ?
S4 Ta1 S3 105.69(4) . . ?
Cl3 Ba1 Cl3 180.0 . 7_445 ?
S1 Ba1 Cl3 64.982(17) 7_445 . ?
S1 Ba1 Cl3 115.018(17) 8_445 7_445 ?
S1 Ba1 Cl3 64.982(17) . 7_445 ?
S1 Ba1 Cl3 115.018(17) . . ?
S1 Ba1 Cl3 64.982(17) 8_445 . ?
S1 Ba1 Cl3 64.982(17) 2 7_445 ?
S1 Ba1 Cl3 115.018(17) 2 . ?
S1 Ba1 Cl3 115.018(17) 7_445 7_445 ?
S1 Ba1 S1 129.96(3) 8_445 7_445 ?
S1 Ba1 S1 67.25(3) 8_445 2 ?
S1 Ba1 S1 129.96(3) 2 . ?
S1 Ba1 S1 138.10(3) 2 7_445 ?
S1 Ba1 S1 138.10(3) 8_445 . ?
S1 Ba1 S1 67.25(3) 7_445 . ?
S3 Ba1 Cl3 115.372(15) 2 7_445 ?
S3 Ba1 Cl3 115.373(15) . 7_445 ?
S3 Ba1 Cl3 64.628(15) 8_445 7_445 ?
S3 Ba1 Cl3 115.372(15) 7_445 . ?
S3 Ba1 Cl3 64.628(15) 7_445 7_445 ?
S3 Ba1 Cl3 64.627(15) . . ?
S3 Ba1 Cl3 115.372(15) 8_445 . ?
S3 Ba1 Cl3 64.628(15) 2 . ?
S3 Ba1 S1 141.57(2) 2 . ?
S3 Ba1 S1 80.28(2) 2 7_445 ?
S3 Ba1 S1 78.84(2) . 7_445 ?
S3 Ba1 S1 78.84(2) 2 8_445 ?
S3 Ba1 S1 80.28(2) 7_445 2 ?
S3 Ba1 S1 141.57(2) 7_445 8_445 ?
S3 Ba1 S1 65.11(2) 7_445 7_445 ?
S3 Ba1 S1 141.57(2) . 2 ?
S3 Ba1 S1 141.57(2) 8_445 7_445 ?
S3 Ba1 S1 65.11(2) 2 2 ?
S3 Ba1 S1 65.11(2) . . ?
S3 Ba1 S1 78.84(2) 8_445 2 ?
S3 Ba1 S1 65.11(2) 8_445 8_445 ?
S3 Ba1 S1 78.84(2) 7_445 . ?
S3 Ba1 S1 80.28(2) 8_445 . ?
S3 Ba1 S1 80.28(2) . 8_445 ?
S3 Ba1 S3 68.87(3) 2 7_445 ?
S3 Ba1 S3 136.69(3) 2 8_445 ?
S3 Ba1 S3 68.87(3) . 8_445 ?
S3 Ba1 S3 129.26(3) 8_445 7_445 ?
S3 Ba1 S3 129.26(3) . 2 ?
S3 Ba1 S3 136.69(3) . 7_445 ?
Ta1 Ba2 Ta1 124.238(9) 6_554 13 ?
Ta1 Ba2 Cs3 81.663(6) 13 11_565 ?
Ta1 Ba2 Cs3 81.663(6) 6_554 11_565 ?
Ta1 Ba2 Cs6 62.407(4) 6_554 . ?
Ta1 Ba2 Cs6 62.407(4) 13 . ?
Cs6 Ba2 Cs3 64.025(6) . 11_565 ?
Cl2 Ba2 Ta1 102.953(6) 3 13 ?
Cl2 Ba2 Ta1 102.953(6) 3 6_554 ?
Cl2 Ba2 Cs3 46.705(6) 3 11_565 ?
Cl2 Ba2 Cs6 110.730(9) 3 . ?
Cl2 Ba2 Cl3 140.456(9) 3 3 ?
Cl2 Ba2 S1 137.297(16) 3 6_554 ?
Cl2 Ba2 S1 137.297(16) 3 13 ?
Cl2 Ba2 S2 74.709(18) 3 . ?
Cl2 Ba2 S2 74.708(18) 3 10 ?
Cl3 Ba2 Ta1 95.074(6) 3 6_554 ?
Cl3 Ba2 Ta1 95.074(6) 3 13 ?
Cl3 Ba2 Cs3 172.838(9) 3 11_565 ?
Cl3 Ba2 Cs6 108.813(8) 3 . ?
S1 Ba2 Ta1 105.977(17) 6_554 13 ?
S1 Ba2 Ta1 105.977(17) 13 6_554 ?
S1 Ba2 Ta1 34.368(15) 6_554 6_554 ?
S1 Ba2 Ta1 34.368(15) 13 13 ?
S1 Ba2 Cs3 107.952(17) 13 11_565 ?
S1 Ba2 Cs3 107.952(17) 6_554 11_565 ?
S1 Ba2 Cs6 59.228(17) 6_554 . ?
S1 Ba2 Cs6 59.228(17) 13 . ?
S1 Ba2 Cl3 66.704(17) 13 3 ?
S1 Ba2 Cl3 66.704(17) 6_554 3 ?
S1 Ba2 S1 77.01(3) 13 6_554 ?
S2 Ba2 Ta1 34.029(17) 10 6_554 ?
S2 Ba2 Ta1 113.337(18) . 6_554 ?
S2 Ba2 Ta1 113.338(18) 10 13 ?
S2 Ba2 Ta1 34.028(17) . 13 ?
S2 Ba2 Cs3 47.987(17) . 11_565 ?
S2 Ba2 Cs3 47.987(17) 10 11_565 ?
S2 Ba2 Cs6 57.705(17) 10 . ?
S2 Ba2 Cs6 57.704(17) . . ?
S2 Ba2 Cl3 129.097(17) . 3 ?
S2 Ba2 Cl3 129.097(17) 10 3 ?
S2 Ba2 S1 65.29(2) . 13 ?
S2 Ba2 S1 116.41(3) . 6_554 ?
S2 Ba2 S1 116.41(3) 10 13 ?
S2 Ba2 S1 65.29(2) 10 6_554 ?
S2 Ba2 S2 87.72(3) 10 . ?
S3 Ba2 Ta1 76.166(16) 12_665 13 ?
S3 Ba2 Ta1 155.711(18) 12_665 6_554 ?
S3 Ba2 Ta1 155.711(18) 3 13 ?
S3 Ba2 Ta1 76.166(16) 3 6_554 ?
S3 Ba2 Cs3 117.061(18) 12_665 11_565 ?
S3 Ba2 Cs3 117.061(18) 3 11_565 ?
S3 Ba2 Cs6 138.216(16) 12_665 . ?
S3 Ba2 Cs6 138.216(16) 3 . ?
S3 Ba2 Cl2 82.507(18) 12_665 3 ?
S3 Ba2 Cl2 82.507(18) 3 3 ?
S3 Ba2 Cl3 67.938(17) 3 3 ?
S3 Ba2 Cl3 67.938(17) 12_665 3 ?
S3 Ba2 S1 134.60(2) 3 13 ?
S3 Ba2 S1 83.79(2) 3 6_554 ?
S3 Ba2 S1 134.60(2) 12_665 6_554 ?
S3 Ba2 S1 83.79(2) 12_665 13 ?
S3 Ba2 S2 90.95(2) 12_665 . ?
S3 Ba2 S2 156.71(3) 3 . ?
S3 Ba2 S2 90.95(2) 3 10 ?
S3 Ba2 S2 156.71(3) 12_665 10 ?
S3 Ba2 S3 81.21(3) 12_665 3 ?
Ta1 Ba3 Ta1 124.774(8) 10 . ?
Ta1 Ba3 Cs3 62.575(4) . . ?
Ta1 Ba3 Cs3 62.574(4) 10 . ?
Ta1 Ba3 Cs6 81.022(5) 10 . ?
Ta1 Ba3 Cs6 81.021(5) . . ?
Cs3 Ba3 Cs6 63.911(6) . . ?
Cl1 Ba3 Ta1 101.832(10) . 10 ?
Cl1 Ba3 Ta1 101.831(10) . . ?
Cl1 Ba3 Cs3 109.84(2) . . ?
Cl1 Ba3 Cs6 45.93(2) . . ?
Cl1 Ba3 Cl3 140.24(2) . . ?
Cl1 Ba3 S1 81.03(2) . 16_554 ?
Cl1 Ba3 S1 81.03(2) . 7_445 ?
Cl1 Ba3 S3 136.559(17) . . ?
Cl1 Ba3 S3 136.558(17) . 10 ?
Cl1 Ba3 S4 73.38(2) . . ?
Cl1 Ba3 S4 73.38(2) . 10 ?
Cl3 Ba3 Ta1 96.213(5) . 10 ?
Cl3 Ba3 Ta1 96.214(5) . . ?
Cl3 Ba3 Cs3 109.915(7) . . ?
Cl3 Ba3 Cs6 173.827(8) . . ?
S1 Ba3 Ta1 157.539(19) 16_554 . ?
S1 Ba3 Ta1 75.408(17) 7_445 . ?
S1 Ba3 Ta1 157.539(19) 7_445 10 ?
S1 Ba3 Ta1 75.409(17) 16_554 10 ?
S1 Ba3 Cs3 137.829(17) 7_445 . ?
S1 Ba3 Cs3 137.829(17) 16_554 . ?
S1 Ba3 Cs6 114.66(2) 7_445 . ?
S1 Ba3 Cs6 114.66(2) 16_554 . ?
S1 Ba3 Cl3 69.636(19) 16_554 . ?
S1 Ba3 Cl3 69.636(19) 7_445 . ?
S1 Ba3 S1 83.15(3) 16_554 7_445 ?
S1 Ba3 S3 137.04(3) 16_554 . ?
S1 Ba3 S3 83.94(2) 16_554 10 ?
S1 Ba3 S3 83.94(2) 7_445 . ?
S1 Ba3 S3 137.05(3) 7_445 10 ?
S1 Ba3 S4 89.75(2) 7_445 . ?
S1 Ba3 S4 154.22(3) 16_554 . ?
S1 Ba3 S4 89.75(2) 16_554 10 ?
S1 Ba3 S4 154.22(3) 7_445 10 ?
S3 Ba3 Ta1 107.260(17) . 10 ?
S3 Ba3 Ta1 107.262(17) 10 . ?
S3 Ba3 Ta1 34.757(15) 10 10 ?
S3 Ba3 Ta1 34.759(15) . . ?
S3 Ba3 Cs3 59.775(17) . . ?
S3 Ba3 Cs3 59.774(17) 10 . ?
S3 Ba3 Cs6 107.983(17) . . ?
S3 Ba3 Cs6 107.982(17) 10 . ?
S3 Ba3 Cl3 67.451(16) 10 . ?
S3 Ba3 Cl3 67.450(16) . . ?
S3 Ba3 S3 78.25(3) 10 . ?
S3 Ba3 S4 66.02(2) . . ?
S3 Ba3 S4 116.99(3) . 10 ?
S3 Ba3 S4 116.99(3) 10 . ?
S3 Ba3 S4 66.02(2) 10 10 ?
S4 Ba3 Ta1 112.504(18) 10 . ?
S4 Ba3 Ta1 34.380(16) 10 10 ?
S4 Ba3 Ta1 112.504(18) . 10 ?
S4 Ba3 Ta1 34.380(16) . . ?
S4 Ba3 Cs3 57.564(17) 10 . ?
S4 Ba3 Cs3 57.565(17) . . ?
S4 Ba3 Cs6 46.936(17) . . ?
S4 Ba3 Cs6 46.937(17) 10 . ?
S4 Ba3 Cl3 130.585(17) 10 . ?
S4 Ba3 Cl3 130.586(17) . . ?
S4 Ba3 S4 85.95(3) 10 . ?
Ta1 Cs3 Ta1 112.782(9) 10 . ?
Ta1 Cs3 Ba2 117.926(5) . 11_665 ?
Ta1 Cs3 Ba2 117.925(5) 10 11_665 ?
Ba3 Cs3 Ta1 56.538(4) . . ?
Ba3 Cs3 Ta1 56.539(4) . 10 ?
Ba3 Cs3 Ba2 152.831(9) . 11_665 ?
Cl1 Cs3 Ta1 102.809(10) 11_665 10 ?
Cl1 Cs3 Ta1 102.808(10) 11_665 . ?
Cl1 Cs3 Ba2 98.601(19) 11_665 11_665 ?
Cl1 Cs3 Ba3 108.567(19) 11_665 . ?
Cl1 Cs3 S3 134.164(18) 11_665 . ?
Cl1 Cs3 S3 134.163(18) 11_665 10 ?
Cl1 Cs3 S4 77.49(2) 11_665 . ?
Cl1 Cs3 S4 77.49(2) 11_665 10 ?
Cl2 Cs3 Ta1 96.898(5) . 10 ?
Cl2 Cs3 Ta1 96.899(5) . . ?
Cl2 Cs3 Ba2 45.256(5) . 11_665 ?
Cl2 Cs3 Ba3 107.576(8) . . ?
Cl2 Cs3 Cl1 143.86(2) . 11_665 ?
Cl2 Cs3 S2 72.134(19) . 4 ?
Cl2 Cs3 S2 72.134(19) . 11_665 ?
Cl2 Cs3 S3 73.132(14) . 10 ?
Cl2 Cs3 S3 73.131(14) . . ?
Cl2 Cs3 S4 128.549(16) . 10 ?
Cl2 Cs3 S4 128.550(16) . . ?
S2 Cs3 Ta1 81.137(18) 4 10 ?
S2 Cs3 Ta1 163.68(2) 11_665 10 ?
S2 Cs3 Ta1 81.137(18) 11_665 . ?
S2 Cs3 Ta1 163.68(2) 4 . ?
S2 Cs3 Ba2 45.81(2) 4 11_665 ?
S2 Cs3 Ba2 45.81(2) 11_665 11_665 ?
S2 Cs3 Ba3 137.590(18) 11_665 . ?
S2 Cs3 Ba3 137.590(18) 4 . ?
S2 Cs3 Cl1 81.27(2) 11_665 11_665 ?
S2 Cs3 Cl1 81.27(2) 4 11_665 ?
S2 Cs3 S2 83.93(4) 11_665 4 ?
S2 Cs3 S3 143.99(2) 11_665 10 ?
S2 Cs3 S3 143.99(2) 4 . ?
S2 Cs3 S3 94.30(2) 4 10 ?
S2 Cs3 S3 94.30(2) 11_665 . ?
S2 Cs3 S4 96.35(2) 4 10 ?
S2 Cs3 S4 158.45(2) 4 . ?
S2 Cs3 S4 158.45(2) 11_665 10 ?
S2 Cs3 S4 96.35(2) 11_665 . ?
S3 Cs3 Ta1 32.241(13) . . ?
S3 Cs3 Ta1 32.239(13) 10 10 ?
S3 Cs3 Ta1 93.919(16) 10 . ?
S3 Cs3 Ta1 93.918(16) . 10 ?
S3 Cs3 Ba2 110.643(15) 10 11_665 ?
S3 Cs3 Ba2 110.643(15) . 11_665 ?
S3 Cs3 Ba3 48.720(14) 10 . ?
S3 Cs3 Ba3 48.720(14) . . ?
S3 Cs3 S3 66.57(3) 10 . ?
S4 Cs3 Ta1 99.959(17) 10 . ?
S4 Cs3 Ta1 32.030(15) 10 10 ?
S4 Cs3 Ta1 99.960(17) . 10 ?
S4 Cs3 Ta1 32.030(15) . . ?
S4 Cs3 Ba2 141.611(16) . 11_665 ?
S4 Cs3 Ba2 141.611(16) 10 11_665 ?
S4 Cs3 Ba3 49.352(16) 10 . ?
S4 Cs3 Ba3 49.352(16) . . ?
S4 Cs3 S3 57.56(2) 10 10 ?
S4 Cs3 S3 57.56(2) . . ?
S4 Cs3 S3 97.83(2) . 10 ?
S4 Cs3 S3 97.83(2) 10 . ?
S4 Cs3 S4 75.58(3) 10 . ?
Ta1 Cs4 Ta1 179.691(4) 7_545 8_445 ?
Cl2 Cs4 Ta1 89.846(2) 7_545 8_445 ?
Cl2 Cs4 Ta1 90.154(2) . 8_445 ?
Cl2 Cs4 Ta1 90.154(2) . 7_545 ?
Cl2 Cs4 Ta1 89.846(2) 7_545 7_545 ?
Cl2 Cs4 Cl2 180.0 . 7_545 ?
Cl2 Cs4 S3 111.158(13) . 8_445 ?
Cl2 Cs4 S3 68.842(12) . 2_655 ?
Cl2 Cs4 S3 111.158(13) 7_545 2_655 ?
Cl2 Cs4 S3 68.842(12) . . ?
Cl2 Cs4 S3 111.158(13) . 7_545 ?
Cl2 Cs4 S3 111.158(12) 7_545 . ?
Cl2 Cs4 S3 68.842(12) 7_545 7_545 ?
Cl2 Cs4 S3 68.842(12) 7_545 8_445 ?
S2 Cs4 Ta1 151.017(16) 12_655 7_545 ?
S2 Cs4 Ta1 151.017(16) 11_665 8_445 ?
S2 Cs4 Ta1 76.471(17) 14_545 8_445 ?
S2 Cs4 Ta1 29.202(16) 11_665 7_545 ?
S2 Cs4 Ta1 103.420(17) 13 8_445 ?
S2 Cs4 Ta1 76.471(17) 13 7_545 ?
S2 Cs4 Ta1 29.202(16) 12_655 8_445 ?
S2 Cs4 Ta1 103.420(17) 14_545 7_545 ?
S2 Cs4 Cl2 69.825(18) 11_665 . ?
S2 Cs4 Cl2 69.825(18) 13 7_545 ?
S2 Cs4 Cl2 110.175(18) 14_545 . ?
S2 Cs4 Cl2 69.825(18) 12_655 . ?
S2 Cs4 Cl2 69.825(18) 14_545 7_545 ?
S2 Cs4 Cl2 110.175(18) 13 . ?
S2 Cs4 Cl2 110.175(18) 12_655 7_545 ?
S2 Cs4 Cl2 110.175(18) 11_665 7_545 ?
S2 Cs4 S2 139.65(4) 12_655 11_665 ?
S2 Cs4 S2 139.65(4) 13 14_545 ?
S2 Cs4 S2 129.36(3) 11_665 14_545 ?
S2 Cs4 S2 66.65(4) 11_665 13 ?
S2 Cs4 S2 66.65(4) 12_655 14_545 ?
S2 Cs4 S2 129.36(3) 12_655 13 ?
S2 Cs4 S3 89.53(2) 12_655 2_655 ?
S2 Cs4 S3 76.07(2) 14_545 7_545 ?
S2 Cs4 S3 76.07(2) 13 8_445 ?
S2 Cs4 S3 76.07(2) 11_665 2_655 ?
S2 Cs4 S3 59.25(2) 12_655 8_445 ?
S2 Cs4 S3 139.48(2) 13 2_655 ?
S2 Cs4 S3 139.48(2) 14_545 . ?
S2 Cs4 S3 59.25(2) 14_545 2_655 ?
S2 Cs4 S3 89.53(2) 11_665 . ?
S2 Cs4 S3 76.06(2) 12_655 . ?
S2 Cs4 S3 139.48(2) 11_665 8_445 ?
S2 Cs4 S3 139.48(2) 12_655 7_545 ?
S2 Cs4 S3 89.53(2) 14_545 8_445 ?
S2 Cs4 S3 59.25(2) 11_665 7_545 ?
S2 Cs4 S3 89.53(2) 13 7_545 ?
S2 Cs4 S3 59.25(2) 13 . ?
S3 Cs4 Ta1 30.050(12) 7_545 7_545 ?
S3 Cs4 Ta1 149.728(12) 7_545 8_445 ?
S3 Cs4 Ta1 63.133(13) . 8_445 ?
S3 Cs4 Ta1 63.134(13) 2_655 7_545 ?
S3 Cs4 Ta1 116.991(13) 2_655 8_445 ?
S3 Cs4 Ta1 30.050(12) 8_445 8_445 ?
S3 Cs4 Ta1 116.992(13) . 7_545 ?
S3 Cs4 Ta1 149.728(12) 8_445 7_545 ?
S3 Cs4 S3 143.78(2) . 7_545 ?
S3 Cs4 S3 56.89(3) 7_545 2_655 ?
S3 Cs4 S3 56.89(3) . 8_445 ?
S3 Cs4 S3 143.78(2) 8_445 2_655 ?
S3 Cs4 S3 137.68(2) . 2_655 ?
S3 Cs4 S3 137.68(2) 7_545 8_445 ?
Ta1 Cs5 Ta1 80.612(8) . 7_445 ?
Cl1 Cs5 Ta1 86.14(2) 7_445 . ?
Cl1 Cs5 Ta1 86.14(2) . 7_445 ?
Cl1 Cs5 Ta1 85.43(2) . . ?
Cl1 Cs5 Ta1 85.43(2) 7_445 7_445 ?
Cl1 Cs5 Cl1 168.94(4) 7_445 . ?
Cl1 Cs5 S1 105.26(3) 7_445 7_445 ?
Cl1 Cs5 S1 64.26(2) 7_445 . ?
Cl1 Cs5 S1 64.26(2) . 7_445 ?
Cl1 Cs5 S1 105.26(3) . . ?
Cl1 Cs5 S2 113.87(3) 7_445 . ?
Cl1 Cs5 S2 113.87(3) . 7_445 ?
Cl1 Cs5 S2 76.17(3) 7_445 7_445 ?
Cl1 Cs5 S2 76.17(3) . . ?
Cl1 Cs5 S4 110.68(2) . 13 ?
Cl1 Cs5 S4 73.33(2) 7_445 13 ?
Cl1 Cs5 S4 73.33(2) . 11_565 ?
Cl1 Cs5 S4 110.68(2) 7_445 11_565 ?
S1 Cs5 Ta1 29.737(13) 7_445 7_445 ?
S1 Cs5 Ta1 60.971(14) 7_445 . ?
S1 Cs5 Ta1 60.971(14) . 7_445 ?
S1 Cs5 Ta1 29.737(13) . . ?
S1 Cs5 S1 54.89(3) 7_445 . ?
S2 Cs5 Ta1 156.023(16) 7_445 . ?
S2 Cs5 Ta1 156.024(16) . 7_445 ?
S2 Cs5 Ta1 113.372(14) . . ?
S2 Cs5 Ta1 113.373(14) 7_445 7_445 ?
S2 Cs5 S1 139.204(19) 7_445 7_445 ?
S2 Cs5 S1 139.203(19) . . ?
S2 Cs5 S1 140.17(2) . 7_445 ?
S2 Cs5 S1 140.17(2) 7_445 . ?
S2 Cs5 S2 61.55(3) . 7_445 ?
S2 Cs5 S4 87.17(2) . 11_565 ?
S2 Cs5 S4 57.23(2) 7_445 11_565 ?
S2 Cs5 S4 87.17(2) 7_445 13 ?
S2 Cs5 S4 57.23(2) . 13 ?
S4 Cs5 Ta1 28.831(15) . . ?
S4 Cs5 Ta1 28.830(15) 7_445 7_445 ?
S4 Cs5 Ta1 72.146(13) 11_565 7_445 ?
S4 Cs5 Ta1 100.048(17) 7_445 . ?
S4 Cs5 Ta1 146.189(15) 13 7_445 ?
S4 Cs5 Ta1 72.146(13) 13 . ?
S4 Cs5 Ta1 100.049(17) . 7_445 ?
S4 Cs5 Ta1 146.189(15) 11_565 . ?
S4 Cs5 Cl1 65.82(2) 7_445 7_445 ?
S4 Cs5 Cl1 108.72(2) 7_445 . ?
S4 Cs5 Cl1 65.82(2) . . ?
S4 Cs5 Cl1 108.72(2) . 7_445 ?
S4 Cs5 S1 132.992(19) 11_565 . ?
S4 Cs5 S1 58.55(2) . . ?
S4 Cs5 S1 85.885(19) 13 . ?
S4 Cs5 S1 58.55(2) 7_445 7_445 ?
S4 Cs5 S1 72.86(2) . 7_445 ?
S4 Cs5 S1 85.885(19) 11_565 7_445 ?
S4 Cs5 S1 72.86(2) 7_445 . ?
S4 Cs5 S1 132.992(19) 13 7_445 ?
S4 Cs5 S2 87.47(2) 7_445 7_445 ?
S4 Cs5 S2 87.47(2) . . ?
S4 Cs5 S2 146.56(2) . 7_445 ?
S4 Cs5 S2 146.56(2) 7_445 . ?
S4 Cs5 S4 64.07(2) 7_445 11_565 ?
S4 Cs5 S4 138.90(3) 7_445 13 ?
S4 Cs5 S4 125.23(3) . 7_445 ?
S4 Cs5 S4 64.07(2) . 13 ?
S4 Cs5 S4 139.79(3) 13 11_565 ?
S4 Cs5 S4 138.90(3) . 11_565 ?
Ta1 Cs6 Ta1 115.525(8) 13 6_554 ?
Ba2 Cs6 Ta1 58.004(4) . 6_554 ?
Ba2 Cs6 Ta1 58.004(4) . 13 ?
Cl1 Cs6 Ta1 104.912(12) . 6_554 ?
Cl1 Cs6 Ta1 95.236(13) 11_665 13 ?
Cl1 Cs6 Ta1 104.912(12) . 13 ?
Cl1 Cs6 Ta1 95.236(13) 11_665 6_554 ?
Cl1 Cs6 Ba2 106.48(2) 11_665 . ?
Cl1 Cs6 Ba2 112.21(2) . . ?
Cl1 Cs6 Cl1 141.305(10) 11_665 . ?
Cl1 Cs6 S1 70.59(2) 11_665 13 ?
Cl1 Cs6 S1 137.160(19) . 6_554 ?
Cl1 Cs6 S1 70.59(2) 11_665 6_554 ?
Cl1 Cs6 S1 137.160(19) . 13 ?
Cl1 Cs6 S2 127.26(2) 11_665 10 ?
Cl1 Cs6 S2 79.97(2) . . ?
Cl1 Cs6 S2 79.97(2) . 10 ?
Cl1 Cs6 S2 127.26(2) 11_665 . ?
Cl1 Cs6 S4 82.66(2) 11_665 . ?
Cl1 Cs6 S4 82.66(2) 11_665 10 ?
Cl1 Cs6 S4 68.42(2) . . ?
Cl1 Cs6 S4 68.42(2) . 10 ?
S1 Cs6 Ta1 96.120(17) 13 6_554 ?
S1 Cs6 Ta1 32.567(14) 6_554 6_554 ?
S1 Cs6 Ta1 96.120(17) 6_554 13 ?
S1 Cs6 Ta1 32.567(14) 13 13 ?
S1 Cs6 Ba2 50.756(16) 13 . ?
S1 Cs6 Ba2 50.756(16) 6_554 . ?
S1 Cs6 S1 68.28(3) 13 6_554 ?
S2 Cs6 Ta1 32.344(15) . 13 ?
S2 Cs6 Ta1 32.345(15) 10 6_554 ?
S2 Cs6 Ta1 103.46(2) . 6_554 ?
S2 Cs6 Ta1 103.46(2) 10 13 ?
S2 Cs6 Ba2 50.995(19) . . ?
S2 Cs6 Ba2 50.993(19) 10 . ?
S2 Cs6 S1 58.80(2) . 13 ?
S2 Cs6 S1 101.35(3) 10 13 ?
S2 Cs6 S1 101.35(3) . 6_554 ?
S2 Cs6 S1 58.80(2) 10 6_554 ?
S2 Cs6 S2 79.13(4) . 10 ?
S4 Cs6 Ta1 81.584(16) . 13 ?
S4 Cs6 Ta1 162.890(17) 10 13 ?
S4 Cs6 Ta1 162.891(17) . 6_554 ?
S4 Cs6 Ta1 81.585(16) 10 6_554 ?
S4 Cs6 Ba2 138.881(16) . . ?
S4 Cs6 Ba2 138.882(16) 10 . ?
S4 Cs6 S1 99.14(2) . 13 ?
S4 Cs6 S1 152.88(2) . 6_554 ?
S4 Cs6 S1 152.88(2) 10 13 ?
S4 Cs6 S1 99.14(2) 10 6_554 ?
S4 Cs6 S2 148.12(2) 10 . ?
S4 Cs6 S2 148.13(2) . 10 ?
S4 Cs6 S2 91.11(2) 10 10 ?
S4 Cs6 S2 91.10(2) . . ?
S4 Cs6 S4 81.31(3) . 10 ?
Ba3 Cl1 Cs3 177.57(4) . 11_565 ?
Ba3 Cl1 Cs5 95.29(2) . 10 ?
Ba3 Cl1 Cs5 95.29(2) . . ?
Ba3 Cl1 Cs6 92.41(3) . . ?
Ba3 Cl1 Cs6 94.56(3) . 11_565 ?
Cs3 Cl1 Cs5 84.64(2) 11_565 . ?
Cs3 Cl1 Cs5 84.64(2) 11_565 10 ?
Cs5 Cl1 Cs5 168.92(4) 10 . ?
Cs6 Cl1 Cs3 87.88(3) 11_565 11_565 ?
Cs6 Cl1 Cs3 85.16(3) . 11_565 ?
Cs6 Cl1 Cs5 91.213(17) 11_565 10 ?
Cs6 Cl1 Cs5 88.141(18) . . ?
Cs6 Cl1 Cs5 88.141(18) . 10 ?
Cs6 Cl1 Cs5 91.213(17) 11_565 . ?
Cs6 Cl1 Cs6 173.04(4) 11_565 . ?
Ba2 Cl2 Ba2 180.0 11_665 3_545 ?
Ba2 Cl2 Cs3 91.960(8) 11_665 9_655 ?
Ba2 Cl2 Cs3 88.040(8) 3_545 9_655 ?
Ba2 Cl2 Cs3 91.960(8) 3_545 . ?
Ba2 Cl2 Cs3 88.040(8) 11_665 . ?
Ba2 Cl2 Cs4 90.0 11_665 9_655 ?
Ba2 Cl2 Cs4 90.0 3_545 . ?
Ba2 Cl2 Cs4 90.0 3_545 9_655 ?
Ba2 Cl2 Cs4 90.0 11_665 . ?
Cs3 Cl2 Cs3 180.0 . 9_655 ?
Cs3 Cl2 Cs4 90.0 9_655 . ?
Cs3 Cl2 Cs4 90.0 . 9_655 ?
Cs3 Cl2 Cs4 90.0 . . ?
Cs3 Cl2 Cs4 90.0 9_655 9_655 ?
Cs4 Cl2 Cs4 180.0 9_655 . ?
Ba1 Cl3 Ba1 180.0 . 9 ?
Ba2 Cl3 Ba1 90.0 11_565 . ?
Ba2 Cl3 Ba1 90.0 3_545 . ?
Ba2 Cl3 Ba1 90.0 11_565 9 ?
Ba2 Cl3 Ba1 90.0 3_545 9 ?
Ba2 Cl3 Ba2 180.000(10) 11_565 3_545 ?
Ba3 Cl3 Ba1 90.0 9 9 ?
Ba3 Cl3 Ba1 90.0 9 . ?
Ba3 Cl3 Ba1 90.0 . . ?
Ba3 Cl3 Ba1 90.0 . 9 ?
Ba3 Cl3 Ba2 89.910(7) . 11_565 ?
Ba3 Cl3 Ba2 90.091(7) 9 11_565 ?
Ba3 Cl3 Ba2 90.090(7) . 3_545 ?
Ba3 Cl3 Ba2 89.909(7) 9 3_545 ?
Ba3 Cl3 Ba3 180.0 9 . ?
Ta1 S1 Ba1 93.41(3) . . ?
Ta1 S1 Ba2 88.73(3) . 13 ?
Ta1 S1 Ba3 169.60(4) . 7_445 ?
Ta1 S1 Cs5 86.57(3) . . ?
Ta1 S1 Cs6 85.02(3) . 13 ?
Ba1 S1 Cs5 118.93(3) . . ?
Ba1 S1 Cs6 163.18(3) . 13 ?
Ba2 S1 Ba1 93.22(3) 13 . ?
Ba2 S1 Cs5 147.71(3) 13 . ?
Ba2 S1 Cs6 70.018(18) 13 13 ?
Ba3 S1 Ba1 96.13(2) 7_445 . ?
Ba3 S1 Ba2 94.83(3) 7_445 13 ?
Ba3 S1 Cs5 85.21(2) 7_445 . ?
Ba3 S1 Cs6 87.01(2) 7_445 13 ?
Cs6 S1 Cs5 77.747(19) 13 . ?
Ta1 S2 Ba2 89.44(3) 13 . ?
Ta1 S2 Cs3 169.26(4) 13 11_565 ?
Ta1 S2 Cs4 100.84(3) 13 13 ?
Ta1 S2 Cs5 97.98(4) 13 . ?
Ta1 S2 Cs6 87.48(3) 13 . ?
Ba2 S2 Cs3 86.20(3) . 11_565 ?
Ba2 S2 Cs4 89.59(3) . 13 ?
Ba2 S2 Cs5 151.24(3) . . ?
Ba2 S2 Cs6 71.30(2) . . ?
Cs3 S2 Cs4 88.95(2) 11_565 13 ?
Cs3 S2 Cs5 81.44(2) 11_565 . ?
Cs3 S2 Cs6 81.83(2) 11_565 . ?
Cs4 S2 Cs5 115.90(3) 13 . ?
Cs4 S2 Cs6 159.19(4) 13 . ?
Cs6 S2 Cs5 81.25(2) . . ?
Ta1 S3 Ba1 93.84(3) . . ?
Ta1 S3 Ba2 168.30(4) . 3_545 ?
Ta1 S3 Ba3 89.17(3) . . ?
Ta1 S3 Cs3 84.54(3) . . ?
Ta1 S3 Cs4 87.15(3) . . ?
Ba1 S3 Cs3 165.21(3) . . ?
Ba1 S3 Cs4 117.12(2) . . ?
Ba2 S3 Ba1 96.57(2) 3_545 . ?
Ba2 S3 Ba3 95.46(2) 3_545 . ?
Ba2 S3 Cs3 86.74(2) 3_545 . ?
Ba2 S3 Cs4 83.35(2) 3_545 . ?
Ba3 S3 Ba1 93.80(2) . . ?
Ba3 S3 Cs3 71.506(18) . . ?
Ba3 S3 Cs4 149.03(3) . . ?
Cs3 S3 Cs4 77.538(17) . . ?
Ta1 S4 Ba3 89.47(3) . . ?
Ta1 S4 Cs3 87.78(3) . . ?
Ta1 S4 Cs5 93.85(3) . 13 ?
Ta1 S4 Cs5 101.64(3) . . ?
Ta1 S4 Cs6 170.83(4) . . ?
Ba3 S4 Cs3 73.08(2) . . ?
Ba3 S4 Cs5 92.75(2) . . ?
Ba3 S4 Cs5 149.67(3) . 13 ?
Ba3 S4 Cs6 88.78(2) . . ?
Cs3 S4 Cs5 76.933(18) . 13 ?
Cs5 S4 Cs3 163.05(3) . . ?
Cs5 S4 Cs5 115.93(2) . 13 ?
Cs6 S4 Cs3 83.09(2) . . ?
Cs6 S4 Cs5 83.19(2) . 13 ?
Cs6 S4 Cs5 87.44(2) . . ?
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
Ta1 Ba2 4.0282(2) 13 ?
Ta1 Ba3 3.9907(2) . ?
Ta1 Cs3 4.2459(3) . ?
Ta1 Cs4 4.53816(16) . ?
Ta1 Cs5 4.5772(3) . ?
Ta1 Cs6 4.2094(2) 13 ?
Ta1 S1 2.2744(9) . ?
Ta1 S2 2.2543(10) 13 ?
Ta1 S3 2.2754(9) . ?
Ta1 S4 2.2536(9) . ?
Ba1 Cl3 3.54835(8) 7_445 ?
Ba1 Cl3 3.54835(8) . ?
Ba1 S1 3.4208(9) . ?
Ba1 S1 3.4208(9) 8_445 ?
Ba1 S1 3.4208(9) 2 ?
Ba1 S1 3.4208(9) 7_445 ?
Ba1 S3 3.4040(9) 8_445 ?
Ba1 S3 3.4040(9) . ?
Ba1 S3 3.4040(9) 7_445 ?
Ba1 S3 3.4040(9) 2 ?
Ba2 Cs3 4.6763(4) 11_565 ?
Ba2 Cs6 4.0962(4) . ?
Ba2 Cl2 3.3233(3) 3 ?
Ba2 Cl3 3.4359(3) 3 ?
Ba2 S1 3.3756(10) 13 ?
Ba2 S1 3.3756(10) 6_554 ?
Ba2 S2 3.3604(12) 10 ?
Ba2 S2 3.3605(12) . ?
Ba2 S3 3.2108(9) 3 ?
Ba2 S3 3.2108(9) 12_665 ?
Ba3 Cs3 4.1792(5) . ?
Ba3 Cs6 4.7455(4) . ?
Ba3 Cl1 3.1573(13) . ?
Ba3 Cl3 3.3848(3) . ?
Ba3 S1 3.1670(9) 7_445 ?
Ba3 S1 3.1670(9) 16_554 ?
Ba3 S3 3.3116(9) 10 ?
Ba3 S3 3.3117(9) . ?
Ba3 S4 3.3142(10) 10 ?
Ba3 S4 3.3143(10) . ?
Cs3 Cl1 3.4978(13) 11_665 ?
Cs3 Cl2 3.4055(3) . ?
Cs3 S2 3.4821(10) 11_665 ?
Cs3 S2 3.4821(10) 4 ?
Cs3 S3 3.8077(9) . ?
Cs3 S3 3.8077(9) 10 ?
Cs3 S4 3.6867(9) 10 ?
Cs3 S4 3.6867(9) . ?
Cs4 Cl2 3.54835(8) 7_545 ?
Cs4 Cl2 3.54835(8) . ?
Cs4 S2 3.5374(9) 14_545 ?
Cs4 S2 3.5374(9) 13 ?
Cs4 S2 3.5374(9) 12_655 ?
Cs4 S2 3.5374(9) 11_665 ?
Cs4 S3 4.0412(9) 7_545 ?
Cs4 S3 4.0412(9) 2_655 ?
Cs4 S3 4.0412(9) 8_445 ?
Cs4 S3 4.0412(9) . ?
Cs5 Cl1 3.56500(15) 7_445 ?
Cs5 Cl1 3.56501(15) . ?
Cs5 S1 4.1106(11) . ?
Cs5 S1 4.1106(11) 7_445 ?
Cs5 S2 3.7982(12) . ?
Cs5 S2 3.7983(12) 7_445 ?
Cs5 S4 3.5554(9) 7_445 ?
Cs5 S4 3.5553(9) . ?
Cs5 S4 3.9511(10) 13 ?
Cs5 S4 3.9511(10) 11_565 ?
Cs6 Cl1 3.4127(11) . ?
Cs6 Cl1 3.3428(11) 11_665 ?
Cs6 S1 3.7450(10) 6_554 ?
Cs6 S1 3.7450(10) 13 ?
Cs6 S2 3.6555(10) 10 ?
Cs6 S2 3.6554(10) . ?
Cs6 S4 3.4678(10) . ?
Cs6 S4 3.4679(10) 10 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8662(19)
2 0.1338(19)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0007 -1.9945 -0.9953 -0.1158 -0.0654 -0.0178
-0.0029 -0.9985 1.9989 0.0080 0.0103 0.1028
0.9994 -0.9970 0.0021 -0.0503 -0.0337 0.0148
0.9976 -0.9965 1.0017 -0.0349 -0.0356 0.0623
-1.9981 0.9945 -0.0044 0.0779 0.0816 -0.0218
1.0016 1.0009 -1.9967 -0.0356 -0.0582 -0.0959
-1.9955 -0.0055 -1.0040 0.0399 0.0977 -0.0614
1.9966 1.0044 0.0046 -0.0325 -0.1100 0.0060
-0.0008 0.9995 0.0001 0.0227 -0.0142 -0.0079
-0.9972 -2.0014 -0.0025 -0.0177 0.0763 0.0088
