# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_BaBiTbBO
_database_code_depnum_ccdc_archive 'CCDC 2311747'
loop_
_audit_author_name
_audit_author_address
'Xuean Chen'
;Beijing University of Technology
China
;
_audit_update_record             
;
2023-12-03 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Ba4 Bi O13 Tb'
_chemical_formula_weight         1168.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   5.41865(9)
_cell_length_b                   5.41865(9)
_cell_length_c                   26.3535(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     670.12(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    292.09(10)
_cell_measurement_reflns_used    8705
_cell_measurement_theta_min      4.3300
_cell_measurement_theta_max      36.2910

_exptl_absorpt_correction_T_min  0.30405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_oxdiff_exptl_absorpt_empirical_full_max 2.272
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.791
_exptl_crystal_F_000             992

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    29.920

_diffrn_ambient_temperature      292.09(10)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.3376


_diffrn_reflns_number            33257
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         4.343
_diffrn_reflns_theta_max         34.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             636
_reflns_number_gt                576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+19.0219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         636
_refine_ls_number_parameters     35
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.666667 0.333333 0.08794(3) 0.0146(2) Uani 1 6 d S T P . .
Ba2 Ba 0.666667 0.333333 0.250000 0.0160(2) Uani 1 12 d S T P . .
Ba3 Ba 0.000000 0.000000 0.15797(9) 0.0132(4) Uani 0.5 6 d S TU P . .
Bi1 Bi 0.000000 0.000000 0.17011(6) 0.0355(6) Uani 0.5 6 d S T P . .
Tb1 Tb 0.000000 0.000000 0.000000 0.00881(19) Uani 1 12 d S T P . .
B1 B 0.333333 0.666667 0.0538(6) 0.011(2) Uani 1 6 d S TU P . .
B2 B 0.333333 0.666667 0.1702(5) 0.012(2) Uani 1 6 d S TU P . .
O1 O 0.1871(6) 0.3742(12) 0.0537(2) 0.0204(11) Uani 1 2 d S TU P . .
O2 O 0.0396(14) 0.5198(7) 0.16991(19) 0.0218(12) Uani 1 2 d S TU P . .
O3 O 0.000000 0.000000 0.250000 0.029(3) Uani 1 12 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.780(6) 1_655 ?
Ba1 O2 2.780(6) 3 ?
Ba1 O2 2.780(6) 2_665 ?
Ba1 O1 2.862(2) . ?
Ba1 O1 2.862(2) 2_655 ?
Ba1 O1 2.862(2) 3 ?
Ba1 O1 2.862(2) 1_655 ?
Ba1 O1 2.862(2) 3_665 ?
Ba1 O1 2.862(2) 2_665 ?
Ba1 B1 3.255(4) . ?
Ba1 B1 3.255(4) 1_545 ?
Ba1 B1 3.255(4) 1_655 ?
Ba2 O2 2.742(6) 16_656 ?
Ba2 O2 2.742(6) 3 ?
Ba2 O2 2.742(6) 18_556 ?
Ba2 O2 2.742(6) 1_655 ?
Ba2 O2 2.742(6) 17_666 ?
Ba2 O2 2.742(6) 2_665 ?
Ba2 O3 3.12846(5) 1_655 ?
Ba2 O3 3.12846(5) 1_665 ?
Ba2 O3 3.12846(5) . ?
Ba2 Bi1 3.7710(8) . ?
Ba2 Bi1 3.7710(8) 16_666 ?
Ba2 Bi1 3.7710(8) 1_655 ?
Ba3 O3 2.425(2) . ?
Ba3 O2 2.7339(8) . ?
Ba3 O2 2.7339(8) 2_665 ?
Ba3 O2 2.7339(8) 2 ?
Ba3 O2 2.7339(8) 3 ?
Ba3 O2 2.7339(8) 3_455 ?
Ba3 O2 2.7339(8) 1_545 ?
Ba3 B2 3.1449(14) 1_445 ?
Ba3 B2 3.1449(14) . ?
Ba3 B2 3.1449(14) 1_545 ?
Ba3 O1 3.262(7) . ?
Ba3 O1 3.262(7) 2 ?
Bi1 O3 2.1055(15) . ?
Bi1 O2 2.7157(5) 2_665 ?
Bi1 O2 2.7157(5) 2 ?
Bi1 O2 2.7157(4) 3_455 ?
Bi1 O2 2.7157(5) 3 ?
Bi1 O2 2.7157(5) 1_545 ?
Bi1 O2 2.7157(4) . ?
Tb1 O1 2.255(6) 13 ?
Tb1 O1 2.255(6) 15 ?
Tb1 O1 2.255(6) 3 ?
Tb1 O1 2.255(6) 14 ?
Tb1 O1 2.255(6) 2 ?
Tb1 O1 2.255(6) . ?
B1 O1 1.372(6) 3_565 ?
B1 O1 1.372(6) 2_665 ?
B1 O1 1.372(6) . ?
B2 O2 1.379(7) 3_565 ?
B2 O2 1.379(7) 2_665 ?
B2 O2 1.379(7) . ?

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
O2 Ba1 O2 66.1(2) 1_655 3 ?
O2 Ba1 O2 66.1(2) 1_655 2_665 ?
O2 Ba1 O2 66.1(2) 3 2_665 ?
O2 Ba1 O1 137.74(14) 1_655 . ?
O2 Ba1 O1 106.70(13) 3 . ?
O2 Ba1 O1 73.03(16) 2_665 . ?
O2 Ba1 O1 106.70(13) 1_655 2_655 ?
O2 Ba1 O1 73.04(16) 3 2_655 ?
O2 Ba1 O1 137.74(14) 2_665 2_655 ?
O1 Ba1 O1 110.52(11) . 2_655 ?
O2 Ba1 O1 137.74(14) 1_655 3 ?
O2 Ba1 O1 73.04(16) 3 3 ?
O2 Ba1 O1 106.70(13) 2_665 3 ?
O1 Ba1 O1 64.2(2) . 3 ?
O1 Ba1 O1 49.1(2) 2_655 3 ?
O2 Ba1 O1 73.04(16) 1_655 1_655 ?
O2 Ba1 O1 106.70(13) 3 1_655 ?
O2 Ba1 O1 137.74(14) 2_665 1_655 ?
O1 Ba1 O1 142.4(2) . 1_655 ?
O1 Ba1 O1 64.2(2) 2_655 1_655 ?
O1 Ba1 O1 110.52(11) 3 1_655 ?
O2 Ba1 O1 73.04(16) 1_655 3_665 ?
O2 Ba1 O1 137.74(14) 3 3_665 ?
O2 Ba1 O1 106.70(13) 2_665 3_665 ?
O1 Ba1 O1 110.52(11) . 3_665 ?
O1 Ba1 O1 110.52(11) 2_655 3_665 ?
O1 Ba1 O1 142.4(2) 3 3_665 ?
O1 Ba1 O1 49.1(2) 1_655 3_665 ?
O2 Ba1 O1 106.70(13) 1_655 2_665 ?
O2 Ba1 O1 137.74(14) 3 2_665 ?
O2 Ba1 O1 73.04(16) 2_665 2_665 ?
O1 Ba1 O1 49.1(2) . 2_665 ?
O1 Ba1 O1 142.4(2) 2_655 2_665 ?
O1 Ba1 O1 110.52(11) 3 2_665 ?
O1 Ba1 O1 110.52(11) 1_655 2_665 ?
O1 Ba1 O1 64.2(2) 3_665 2_665 ?
O2 Ba1 B1 121.1(2) 1_655 . ?
O2 Ba1 B1 121.1(2) 3 . ?
O2 Ba1 B1 67.0(3) 2_665 . ?
O1 Ba1 B1 24.88(12) . . ?
O1 Ba1 B1 131.9(2) 2_655 . ?
O1 Ba1 B1 88.70(14) 3 . ?
O1 Ba1 B1 131.9(2) 1_655 . ?
O1 Ba1 B1 88.70(14) 3_665 . ?
O1 Ba1 B1 24.88(12) 2_665 . ?
O2 Ba1 B1 121.1(2) 1_655 1_545 ?
O2 Ba1 B1 67.0(3) 3 1_545 ?
O2 Ba1 B1 121.1(2) 2_665 1_545 ?
O1 Ba1 B1 88.70(14) . 1_545 ?
O1 Ba1 B1 24.88(12) 2_655 1_545 ?
O1 Ba1 B1 24.88(12) 3 1_545 ?
O1 Ba1 B1 88.70(14) 1_655 1_545 ?
O1 Ba1 B1 131.9(2) 3_665 1_545 ?
O1 Ba1 B1 131.9(2) 2_665 1_545 ?
B1 Ba1 B1 112.7(2) . 1_545 ?
O2 Ba1 B1 67.0(3) 1_655 1_655 ?
O2 Ba1 B1 121.1(2) 3 1_655 ?
O2 Ba1 B1 121.1(2) 2_665 1_655 ?
O1 Ba1 B1 131.9(2) . 1_655 ?
O1 Ba1 B1 88.70(14) 2_655 1_655 ?
O1 Ba1 B1 131.9(2) 3 1_655 ?
O1 Ba1 B1 24.88(12) 1_655 1_655 ?
O1 Ba1 B1 24.88(12) 3_665 1_655 ?
O1 Ba1 B1 88.70(14) 2_665 1_655 ?
B1 Ba1 B1 112.7(2) . 1_655 ?
B1 Ba1 B1 112.7(2) 1_545 1_655 ?
O2 Ba2 O2 142.78(10) 16_656 3 ?
O2 Ba2 O2 67.1(2) 16_656 18_556 ?
O2 Ba2 O2 100.7(3) 3 18_556 ?
O2 Ba2 O2 100.7(3) 16_656 1_655 ?
O2 Ba2 O2 67.1(2) 3 1_655 ?
O2 Ba2 O2 142.78(10) 18_556 1_655 ?
O2 Ba2 O2 67.1(2) 16_656 17_666 ?
O2 Ba2 O2 142.78(10) 3 17_666 ?
O2 Ba2 O2 67.1(2) 18_556 17_666 ?
O2 Ba2 O2 142.78(10) 1_655 17_666 ?
O2 Ba2 O2 142.78(10) 16_656 2_665 ?
O2 Ba2 O2 67.1(2) 3 2_665 ?
O2 Ba2 O2 142.78(10) 18_556 2_665 ?
O2 Ba2 O2 67.1(2) 1_655 2_665 ?
O2 Ba2 O2 100.7(3) 17_666 2_665 ?
O2 Ba2 O3 71.39(5) 16_656 1_655 ?
O2 Ba2 O3 71.39(5) 3 1_655 ?
O2 Ba2 O3 71.39(5) 18_556 1_655 ?
O2 Ba2 O3 71.39(5) 1_655 1_655 ?
O2 Ba2 O3 129.66(13) 17_666 1_655 ?
O2 Ba2 O3 129.66(13) 2_665 1_655 ?
O2 Ba2 O3 71.39(5) 16_656 1_665 ?
O2 Ba2 O3 129.66(13) 3 1_665 ?
O2 Ba2 O3 129.66(13) 18_556 1_665 ?
O2 Ba2 O3 71.39(5) 1_655 1_665 ?
O2 Ba2 O3 71.39(5) 17_666 1_665 ?
O2 Ba2 O3 71.39(5) 2_665 1_665 ?
O3 Ba2 O3 120.0 1_655 1_665 ?
O2 Ba2 O3 129.66(13) 16_656 . ?
O2 Ba2 O3 71.39(5) 3 . ?
O2 Ba2 O3 71.39(5) 18_556 . ?
O2 Ba2 O3 129.66(13) 1_655 . ?
O2 Ba2 O3 71.39(5) 17_666 . ?
O2 Ba2 O3 71.39(5) 2_665 . ?
O3 Ba2 O3 120.0 1_655 . ?
O3 Ba2 O3 120.0 1_665 . ?
O2 Ba2 Bi1 163.60(13) 16_656 . ?
O2 Ba2 Bi1 46.007(13) 3 . ?
O2 Ba2 Bi1 99.50(9) 18_556 . ?
O2 Ba2 Bi1 95.72(13) 1_655 . ?
O2 Ba2 Bi1 99.50(9) 17_666 . ?
O2 Ba2 Bi1 46.007(13) 2_665 . ?
O3 Ba2 Bi1 114.507(6) 1_655 . ?
O3 Ba2 Bi1 114.507(6) 1_665 . ?
O3 Ba2 Bi1 33.941(19) . . ?
O2 Ba2 Bi1 46.007(13) 16_656 16_666 ?
O2 Ba2 Bi1 163.60(13) 3 16_666 ?
O2 Ba2 Bi1 95.72(13) 18_556 16_666 ?
O2 Ba2 Bi1 99.50(9) 1_655 16_666 ?
O2 Ba2 Bi1 46.007(13) 17_666 16_666 ?
O2 Ba2 Bi1 99.50(9) 2_665 16_666 ?
O3 Ba2 Bi1 114.507(6) 1_655 16_666 ?
O3 Ba2 Bi1 33.941(19) 1_665 16_666 ?
O3 Ba2 Bi1 114.507(6) . 16_666 ?
Bi1 Ba2 Bi1 130.986(11) . 16_666 ?
O2 Ba2 Bi1 99.50(9) 16_656 1_655 ?
O2 Ba2 Bi1 46.007(13) 3 1_655 ?
O2 Ba2 Bi1 99.50(9) 18_556 1_655 ?
O2 Ba2 Bi1 46.007(13) 1_655 1_655 ?
O2 Ba2 Bi1 163.60(13) 17_666 1_655 ?
O2 Ba2 Bi1 95.72(13) 2_665 1_655 ?
O3 Ba2 Bi1 33.941(19) 1_655 1_655 ?
O3 Ba2 Bi1 114.507(6) 1_665 1_655 ?
O3 Ba2 Bi1 114.507(6) . 1_655 ?
Bi1 Ba2 Bi1 91.86(3) . 1_655 ?
Bi1 Ba2 Bi1 130.986(12) 16_666 1_655 ?
O3 Ba3 O2 83.39(12) . . ?
O3 Ba3 O2 83.39(12) . 2_665 ?
O2 Ba3 O2 51.8(3) . 2_665 ?
O3 Ba3 O2 83.39(12) . 2 ?
O2 Ba3 O2 118.69(5) . 2 ?
O2 Ba3 O2 164.6(2) 2_665 2 ?
O3 Ba3 O2 83.39(12) . 3 ?
O2 Ba3 O2 118.69(5) . 3 ?
O2 Ba3 O2 67.3(3) 2_665 3 ?
O2 Ba3 O2 118.69(5) 2 3 ?
O3 Ba3 O2 83.39(12) . 3_455 ?
O2 Ba3 O2 67.3(3) . 3_455 ?
O2 Ba3 O2 118.69(5) 2_665 3_455 ?
O2 Ba3 O2 51.8(3) 2 3_455 ?
O2 Ba3 O2 164.6(2) 3 3_455 ?
O3 Ba3 O2 83.39(12) . 1_545 ?
O2 Ba3 O2 164.6(3) . 1_545 ?
O2 Ba3 O2 118.69(5) 2_665 1_545 ?
O2 Ba3 O2 67.3(3) 2 1_545 ?
O2 Ba3 O2 51.8(3) 3 1_545 ?
O2 Ba3 O2 118.69(5) 3_455 1_545 ?
O3 Ba3 B2 84.1(2) . 1_445 ?
O2 Ba3 B2 93.20(14) . 1_445 ?
O2 Ba3 B2 143.92(16) 2_665 1_445 ?
O2 Ba3 B2 25.93(14) 2 1_445 ?
O2 Ba3 B2 143.92(16) 3 1_445 ?
O2 Ba3 B2 25.93(14) 3_455 1_445 ?
O2 Ba3 B2 93.20(14) 1_545 1_445 ?
O3 Ba3 B2 84.1(2) . . ?
O2 Ba3 B2 25.93(14) . . ?
O2 Ba3 B2 25.93(14) 2_665 . ?
O2 Ba3 B2 143.92(16) 2 . ?
O2 Ba3 B2 93.20(14) 3 . ?
O2 Ba3 B2 93.20(14) 3_455 . ?
O2 Ba3 B2 143.92(16) 1_545 . ?
B2 Ba3 B2 118.97(9) 1_445 . ?
O3 Ba3 B2 84.1(2) . 1_545 ?
O2 Ba3 B2 143.92(16) . 1_545 ?
O2 Ba3 B2 93.20(14) 2_665 1_545 ?
O2 Ba3 B2 93.20(14) 2 1_545 ?
O2 Ba3 B2 25.93(14) 3 1_545 ?
O2 Ba3 B2 143.92(16) 3_455 1_545 ?
O2 Ba3 B2 25.93(14) 1_545 1_545 ?
B2 Ba3 B2 118.97(9) 1_445 1_545 ?
B2 Ba3 B2 118.97(9) . 1_545 ?
O3 Ba3 O1 147.43(10) . . ?
O2 Ba3 O1 67.46(14) . . ?
O2 Ba3 O1 67.46(14) 2_665 . ?
O2 Ba3 O1 122.74(15) 2 . ?
O2 Ba3 O1 97.68(13) 3 . ?
O2 Ba3 O1 97.68(13) 3_455 . ?
O2 Ba3 O1 122.74(15) 1_545 . ?
B2 Ba3 O1 110.7(2) 1_445 . ?
B2 Ba3 O1 63.3(3) . . ?
B2 Ba3 O1 110.7(2) 1_545 . ?
O3 Ba3 O1 147.43(10) . 2 ?
O2 Ba3 O1 97.68(13) . 2 ?
O2 Ba3 O1 122.74(15) 2_665 2 ?
O2 Ba3 O1 67.46(14) 2 2 ?
O2 Ba3 O1 122.74(15) 3 2 ?
O2 Ba3 O1 67.46(14) 3_455 2 ?
O2 Ba3 O1 97.68(13) 1_545 2 ?
B2 Ba3 O1 63.3(3) 1_445 2 ?
B2 Ba3 O1 110.7(2) . 2 ?
B2 Ba3 O1 110.7(2) 1_545 2 ?
O1 Ba3 O1 55.58(16) . 2 ?
O3 Bi1 O2 90.11(12) . 2_665 ?
O3 Bi1 O2 90.11(12) . 2 ?
O2 Bi1 O2 172.2(3) 2_665 2 ?
O3 Bi1 O2 90.11(12) . 3_455 ?
O2 Bi1 O2 120.000(1) 2_665 3_455 ?
O2 Bi1 O2 52.2(3) 2 3_455 ?
O3 Bi1 O2 90.11(12) . 3 ?
O2 Bi1 O2 67.8(3) 2_665 3 ?
O2 Bi1 O2 120.000(2) 2 3 ?
O2 Bi1 O2 172.2(3) 3_455 3 ?
O3 Bi1 O2 90.11(12) . 1_545 ?
O2 Bi1 O2 120.000(1) 2_665 1_545 ?
O2 Bi1 O2 67.8(3) 2 1_545 ?
O2 Bi1 O2 120.000(2) 3_455 1_545 ?
O2 Bi1 O2 52.2(3) 3 1_545 ?
O3 Bi1 O2 90.11(12) . . ?
O2 Bi1 O2 52.2(3) 2_665 . ?
O2 Bi1 O2 119.999(1) 2 . ?
O2 Bi1 O2 67.8(3) 3_455 . ?
O2 Bi1 O2 120.000(1) 3 . ?
O2 Bi1 O2 172.2(3) 1_545 . ?
O3 Bi1 Ba2 56.059(19) . 1_445 ?
O2 Bi1 Ba2 138.26(13) 2_665 1_445 ?
O2 Bi1 Ba2 46.58(12) 2 1_445 ?
O2 Bi1 Ba2 86.81(13) 3_455 1_445 ?
O2 Bi1 Ba2 86.81(13) 3 1_445 ?
O2 Bi1 Ba2 46.58(12) 1_545 1_445 ?
O2 Bi1 Ba2 138.26(13) . 1_445 ?
O3 Bi1 Ba2 56.059(19) . . ?
O2 Bi1 Ba2 46.58(12) 2_665 . ?
O2 Bi1 Ba2 138.26(13) 2 . ?
O2 Bi1 Ba2 138.26(13) 3_455 . ?
O2 Bi1 Ba2 46.58(12) 3 . ?
O2 Bi1 Ba2 86.81(13) 1_545 . ?
O2 Bi1 Ba2 86.81(13) . . ?
Ba2 Bi1 Ba2 91.86(3) 1_445 . ?
O3 Bi1 Ba2 56.060(19) . 1_455 ?
O2 Bi1 Ba2 86.81(13) 2_665 1_455 ?
O2 Bi1 Ba2 86.81(13) 2 1_455 ?
O2 Bi1 Ba2 46.58(12) 3_455 1_455 ?
O2 Bi1 Ba2 138.26(13) 3 1_455 ?
O2 Bi1 Ba2 138.26(13) 1_545 1_455 ?
O2 Bi1 Ba2 46.58(12) . 1_455 ?
Ba2 Bi1 Ba2 91.86(3) 1_445 1_455 ?
Ba2 Bi1 Ba2 91.86(3) . 1_455 ?
O3 Bi1 Ba1 124.69(2) . . ?
O2 Bi1 Ba1 46.89(12) 2_665 . ?
O2 Bi1 Ba1 137.52(13) 2 . ?
O2 Bi1 Ba1 137.52(13) 3_455 . ?
O2 Bi1 Ba1 46.89(12) 3 . ?
O2 Bi1 Ba1 86.72(13) 1_545 . ?
O2 Bi1 Ba1 86.72(13) . . ?
Ba2 Bi1 Ba1 131.212(3) 1_445 . ?
Ba2 Bi1 Ba1 68.630(10) . . ?
Ba2 Bi1 Ba1 131.211(3) 1_455 . ?
O3 Bi1 Ba1 124.69(2) . 1_445 ?
O2 Bi1 Ba1 137.51(13) 2_665 1_445 ?
O2 Bi1 Ba1 46.89(12) 2 1_445 ?
O2 Bi1 Ba1 86.72(13) 3_455 1_445 ?
O2 Bi1 Ba1 86.72(13) 3 1_445 ?
O2 Bi1 Ba1 46.89(12) 1_545 1_445 ?
O2 Bi1 Ba1 137.51(13) . 1_445 ?
Ba2 Bi1 Ba1 68.631(10) 1_445 1_445 ?
Ba2 Bi1 Ba1 131.212(3) . 1_445 ?
Ba2 Bi1 Ba1 131.211(3) 1_455 1_445 ?
Ba1 Bi1 Ba1 90.81(3) . 1_445 ?
O1 Tb1 O1 84.8(2) 13 15 ?
O1 Tb1 O1 95.2(2) 13 3 ?
O1 Tb1 O1 180.0(3) 15 3 ?
O1 Tb1 O1 84.8(2) 13 14 ?
O1 Tb1 O1 84.8(2) 15 14 ?
O1 Tb1 O1 95.2(2) 3 14 ?
O1 Tb1 O1 95.2(2) 13 2 ?
O1 Tb1 O1 95.2(2) 15 2 ?
O1 Tb1 O1 84.8(2) 3 2 ?
O1 Tb1 O1 180.0(5) 14 2 ?
O1 Tb1 O1 180.0 13 . ?
O1 Tb1 O1 95.2(2) 15 . ?
O1 Tb1 O1 84.8(2) 3 . ?
O1 Tb1 O1 95.2(2) 14 . ?
O1 Tb1 O1 84.8(2) 2 . ?
O1 Tb1 Ba1 46.67(5) 13 13 ?
O1 Tb1 Ba1 46.67(5) 15 13 ?
O1 Tb1 Ba1 133.33(5) 3 13 ?
O1 Tb1 Ba1 104.63(17) 14 13 ?
O1 Tb1 Ba1 75.37(17) 2 13 ?
O1 Tb1 Ba1 133.34(5) . 13 ?
O1 Tb1 Ba1 75.37(17) 13 1_445 ?
O1 Tb1 Ba1 133.33(5) 15 1_445 ?
O1 Tb1 Ba1 46.67(5) 3 1_445 ?
O1 Tb1 Ba1 133.33(5) 14 1_445 ?
O1 Tb1 Ba1 46.67(5) 2 1_445 ?
O1 Tb1 Ba1 104.63(17) . 1_445 ?
Ba1 Tb1 Ba1 91.802(13) 13 1_445 ?
O1 Tb1 Ba1 104.63(17) 13 13_665 ?
O1 Tb1 Ba1 46.67(5) 15 13_665 ?
O1 Tb1 Ba1 133.33(5) 3 13_665 ?
O1 Tb1 Ba1 46.67(5) 14 13_665 ?
O1 Tb1 Ba1 133.33(5) 2 13_665 ?
O1 Tb1 Ba1 75.37(17) . 13_665 ?
Ba1 Tb1 Ba1 88.198(13) 13 13_665 ?
Ba1 Tb1 Ba1 180.000(18) 1_445 13_665 ?
O1 Tb1 Ba1 46.67(5) 13 13_655 ?
O1 Tb1 Ba1 104.63(17) 15 13_655 ?
O1 Tb1 Ba1 75.37(17) 3 13_655 ?
O1 Tb1 Ba1 46.67(5) 14 13_655 ?
O1 Tb1 Ba1 133.33(5) 2 13_655 ?
O1 Tb1 Ba1 133.33(5) . 13_655 ?
Ba1 Tb1 Ba1 88.197(13) 13 13_655 ?
Ba1 Tb1 Ba1 91.803(13) 1_445 13_655 ?
Ba1 Tb1 Ba1 88.197(13) 13_665 13_655 ?
O1 Tb1 Ba1 133.33(5) 13 1_455 ?
O1 Tb1 Ba1 75.37(17) 15 1_455 ?
O1 Tb1 Ba1 104.63(17) 3 1_455 ?
O1 Tb1 Ba1 133.33(5) 14 1_455 ?
O1 Tb1 Ba1 46.67(5) 2 1_455 ?
O1 Tb1 Ba1 46.67(5) . 1_455 ?
Ba1 Tb1 Ba1 91.803(13) 13 1_455 ?
Ba1 Tb1 Ba1 88.197(13) 1_445 1_455 ?
Ba1 Tb1 Ba1 91.803(13) 13_665 1_455 ?
Ba1 Tb1 Ba1 180.000(18) 13_655 1_455 ?
O1 Tb1 Ba1 133.33(5) 13 . ?
O1 Tb1 Ba1 133.33(5) 15 . ?
O1 Tb1 Ba1 46.67(5) 3 . ?
O1 Tb1 Ba1 75.37(17) 14 . ?
O1 Tb1 Ba1 104.63(17) 2 . ?
O1 Tb1 Ba1 46.67(5) . . ?
Ba1 Tb1 Ba1 180.0 13 . ?
Ba1 Tb1 Ba1 88.197(13) 1_445 . ?
Ba1 Tb1 Ba1 91.803(13) 13_665 . ?
Ba1 Tb1 Ba1 91.803(13) 13_655 . ?
Ba1 Tb1 Ba1 88.197(13) 1_455 . ?
O1 B1 O1 119.999(14) 3_565 2_665 ?
O1 B1 O1 119.999(13) 3_565 . ?
O1 B1 O1 119.999(13) 2_665 . ?
O1 B1 Ba1 61.34(19) 3_565 1_565 ?
O1 B1 Ba1 61.34(19) 2_665 1_565 ?
O1 B1 Ba1 164.2(10) . 1_565 ?
O1 B1 Ba1 61.34(19) 3_565 1_455 ?
O1 B1 Ba1 164.2(10) 2_665 1_455 ?
O1 B1 Ba1 61.34(19) . 1_455 ?
Ba1 B1 Ba1 112.7(2) 1_565 1_455 ?
O1 B1 Ba1 164.2(10) 3_565 . ?
O1 B1 Ba1 61.34(19) 2_665 . ?
O1 B1 Ba1 61.34(19) . . ?
Ba1 B1 Ba1 112.7(2) 1_565 . ?
Ba1 B1 Ba1 112.7(2) 1_455 . ?
O2 B2 O2 119.998(15) 3_565 2_665 ?
O2 B2 O2 119.998(14) 3_565 . ?
O2 B2 O2 119.998(14) 2_665 . ?
O2 B2 Ba3 60.14(6) 3_565 1_565 ?
O2 B2 Ba3 173.9(8) 2_665 1_565 ?
O2 B2 Ba3 60.14(6) . 1_565 ?
O2 B2 Ba3 173.9(8) 3_565 . ?
O2 B2 Ba3 60.14(6) 2_665 . ?
O2 B2 Ba3 60.14(6) . . ?
Ba3 B2 Ba3 118.97(9) 1_565 . ?
O2 B2 Ba3 60.14(6) 3_565 1_665 ?
O2 B2 Ba3 60.14(6) 2_665 1_665 ?
O2 B2 Ba3 173.9(8) . 1_665 ?
Ba3 B2 Ba3 118.97(9) 1_565 1_665 ?
Ba3 B2 Ba3 118.97(9) . 1_665 ?
B1 O1 Tb1 141.3(8) . . ?
B1 O1 Ba1 93.8(2) . 1_455 ?
Tb1 O1 Ba1 98.38(12) . 1_455 ?
B1 O1 Ba1 93.8(2) . . ?
Tb1 O1 Ba1 98.38(12) . . ?
Ba1 O1 Ba1 142.4(2) 1_455 . ?
B1 O1 Ba3 122.4(7) . . ?
Tb1 O1 Ba3 96.3(2) . . ?
Ba1 O1 Ba3 72.42(12) 1_455 . ?
Ba1 O1 Ba3 72.42(12) . . ?
B2 O2 Bi1 93.92(14) . 1_565 ?
B2 O2 Bi1 93.92(14) . . ?
Bi1 O2 Bi1 172.2(3) 1_565 . ?
B2 O2 Ba3 93.92(16) . 1_565 ?
Bi1 O2 Ba3 6.72(5) 1_565 1_565 ?
Bi1 O2 Ba3 169.8(3) . 1_565 ?
B2 O2 Ba3 93.92(16) . . ?
Bi1 O2 Ba3 169.8(3) 1_565 . ?
Bi1 O2 Ba3 6.72(5) . . ?
Ba3 O2 Ba3 164.6(2) 1_565 . ?
B2 O2 Ba2 129.4(7) . 1_455 ?
Bi1 O2 Ba2 87.42(13) 1_565 1_455 ?
Bi1 O2 Ba2 87.42(13) . 1_455 ?
Ba3 O2 Ba2 92.60(13) 1_565 1_455 ?
Ba3 O2 Ba2 92.60(13) . 1_455 ?
B2 O2 Ba1 129.3(7) . 1_455 ?
Bi1 O2 Ba1 87.62(13) 1_565 1_455 ?
Bi1 O2 Ba1 87.62(13) . 1_455 ?
Ba3 O2 Ba1 82.40(13) 1_565 1_455 ?
Ba3 O2 Ba1 82.40(13) . 1_455 ?
Ba2 O2 Ba1 101.3(2) 1_455 1_455 ?
Bi1 O3 Bi1 180.0 . 16_556 ?
Bi1 O3 Ba3 0.0 . . ?
Bi1 O3 Ba3 180.0 16_556 . ?
Bi1 O3 Ba3 180.0 . 16_556 ?
Bi1 O3 Ba3 0.0 16_556 16_556 ?
Ba3 O3 Ba3 180.0 . 16_556 ?
Bi1 O3 Ba2 90.0 . 1_445 ?
Bi1 O3 Ba2 90.0 16_556 1_445 ?
Ba3 O3 Ba2 90.0 . 1_445 ?
Ba3 O3 Ba2 90.0 16_556 1_445 ?
Bi1 O3 Ba2 90.0 . . ?
Bi1 O3 Ba2 90.0 16_556 . ?
Ba3 O3 Ba2 90.0 . . ?
Ba3 O3 Ba2 90.0 16_556 . ?
Ba2 O3 Ba2 120.0 1_445 . ?
Bi1 O3 Ba2 90.0 . 1_455 ?
Bi1 O3 Ba2 90.0 16_556 1_455 ?
Ba3 O3 Ba2 90.0 . 1_455 ?
Ba3 O3 Ba2 90.0 16_556 1_455 ?
Ba2 O3 Ba2 120.0 1_445 1_455 ?
Ba2 O3 Ba2 120.0 . 1_455 ?

_refine_diff_density_max         4.326
_refine_diff_density_min         -3.645
_refine_diff_density_rms         0.389



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BaSrBiTbBO
_database_code_depnum_ccdc_archive 'CCDC 2311748'
loop_
_audit_author_name
_audit_author_address
'Xuean Chen'
;Beijing University of Technology
China
;
_audit_update_record             
;
2023-12-03 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Ba1.54 Bi O13 Sr2.46 Tb'
_chemical_formula_weight         1046.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   5.36534(19)
_cell_length_b                   5.36534(19)
_cell_length_c                   26.0661(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     649.83(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    292.09(10)
_cell_measurement_reflns_used    7445
_cell_measurement_theta_min      4.3820
_cell_measurement_theta_max      35.3280

_exptl_absorpt_correction_T_min  0.15865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.524
_oxdiff_exptl_absorpt_empirical_full_max 3.589
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.347
_exptl_crystal_F_000             903.4

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    33.542


_diffrn_ambient_temperature      292.09(10)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.1688

_diffrn_reflns_number            28541
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         4.386
_diffrn_reflns_theta_max         32.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             536
_reflns_number_gt                491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+54.7675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         536
_refine_ls_number_parameters     37
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.666667 0.333333 0.08892(5) 0.0163(5) Uani 0.58(2) 6 d S T P . .
Sr1 Sr 0.666667 0.333333 0.08892(5) 0.0163(5) Uani 0.42(2) 6 d S T P . .
Ba2 Ba 0.666667 0.333333 0.250000 0.0170(7) Uani 0.38(3) 12 d S T P . .
Sr2 Sr 0.666667 0.333333 0.250000 0.0170(7) Uani 0.62(3) 12 d S T P . .
Sr3 Sr 0.000000 0.000000 0.15810(19) 0.0062(7) Uani 0.5 6 d S TU P . .
Bi1 Bi 0.000000 0.000000 0.17066(9) 0.0307(7) Uani 0.5 6 d S T P . .
Tb1 Tb 0.000000 0.000000 0.000000 0.0199(4) Uani 1 12 d S T P . .
B1 B 0.333333 0.666667 0.0548(11) 0.020(4) Uani 1 6 d S TU P . .
B2 B 0.333333 0.666667 0.1725(10) 0.017(3) Uani 1 6 d S TU P . .
O1 O 0.1857(12) 0.371(2) 0.0554(4) 0.032(2) Uani 1 2 d S TU P . .
O2 O 0.035(2) 0.5177(11) 0.1721(4) 0.026(2) Uani 1 2 d S TU P . .
O3 O 0.000000 0.000000 0.250000 0.029(4) Uani 1 12 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.763(9) 1_655 ?
Ba1 O2 2.763(9) 3 ?
Ba1 O2 2.763(9) 2_665 ?
Ba1 O1 2.827(4) . ?
Ba1 O1 2.827(4) 2_655 ?
Ba1 O1 2.827(4) 3 ?
Ba1 O1 2.827(4) 1_655 ?
Ba1 O1 2.827(4) 3_665 ?
Ba1 O1 2.827(4) 2_665 ?
Ba1 B1 3.223(8) 1_545 ?
Ba1 B1 3.223(8) 1_655 ?
Ba1 B1 3.223(8) . ?
Ba2 O2 2.657(10) 16_656 ?
Ba2 O2 2.657(10) 3 ?
Ba2 O2 2.657(10) 18_556 ?
Ba2 O2 2.657(10) 1_655 ?
Ba2 O2 2.657(10) 17_666 ?
Ba2 O2 2.657(10) 2_665 ?
Ba2 O3 3.09768(11) 1_655 ?
Ba2 O3 3.09768(11) 1_665 ?
Ba2 O3 3.09768(11) . ?
Ba2 Bi1 3.7245(12) 16_666 ?
Ba2 Bi1 3.7245(12) 16_656 ?
Ba2 Bi1 3.7245(12) 1_655 ?
Sr3 O3 2.396(5) . ?
Sr3 O2 2.7123(16) 2_665 ?
Sr3 O2 2.7123(16) 2 ?
Sr3 O2 2.7123(16) 3 ?
Sr3 O2 2.7123(16) 3_455 ?
Sr3 O2 2.7123(16) 1_545 ?
Sr3 O2 2.7123(16) . ?
Sr3 B2 3.120(3) 1_445 ?
Sr3 B2 3.120(3) . ?
Sr3 B2 3.120(3) 1_545 ?
Sr3 O1 3.186(12) . ?
Sr3 O1 3.186(12) 2 ?
Bi1 O3 2.068(2) . ?
Bi1 O2 2.6880(6) 2_665 ?
Bi1 O2 2.6880(6) 2 ?
Bi1 O2 2.6880(6) 3_455 ?
Bi1 O2 2.6880(7) 3 ?
Bi1 O2 2.6880(6) 1_545 ?
Bi1 O2 2.6880(6) . ?
Tb1 O1 2.250(11) 13 ?
Tb1 O1 2.250(11) 15 ?
Tb1 O1 2.250(11) 3 ?
Tb1 O1 2.250(11) 14 ?
Tb1 O1 2.250(11) 2 ?
Tb1 O1 2.250(11) . ?
B1 O1 1.372(11) . ?
B1 O1 1.372(11) 3_565 ?
B1 O1 1.372(12) 2_665 ?
B2 O2 1.384(10) . ?
B2 O2 1.384(10) 3_565 ?
B2 O2 1.384(10) 2_665 ?

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
O2 Ba1 O2 65.0(3) 1_655 3 ?
O2 Ba1 O2 65.0(3) 1_655 2_665 ?
O2 Ba1 O2 65.0(3) 3 2_665 ?
O2 Ba1 O1 137.1(2) 1_655 . ?
O2 Ba1 O1 106.3(2) 3 . ?
O2 Ba1 O1 73.4(3) 2_665 . ?
O2 Ba1 O1 106.3(2) 1_655 2_655 ?
O2 Ba1 O1 73.4(3) 3 2_655 ?
O2 Ba1 O1 137.1(2) 2_665 2_655 ?
O1 Ba1 O1 110.9(2) . 2_655 ?
O2 Ba1 O1 137.1(2) 1_655 3 ?
O2 Ba1 O1 73.4(3) 3 3 ?
O2 Ba1 O1 106.3(2) 2_665 3 ?
O1 Ba1 O1 63.8(5) . 3 ?
O1 Ba1 O1 49.7(5) 2_655 3 ?
O2 Ba1 O1 73.4(3) 1_655 1_655 ?
O2 Ba1 O1 106.3(2) 3 1_655 ?
O2 Ba1 O1 137.1(2) 2_665 1_655 ?
O1 Ba1 O1 143.2(4) . 1_655 ?
O1 Ba1 O1 63.8(5) 2_655 1_655 ?
O1 Ba1 O1 110.9(2) 3 1_655 ?
O2 Ba1 O1 73.4(3) 1_655 3_665 ?
O2 Ba1 O1 137.1(2) 3 3_665 ?
O2 Ba1 O1 106.3(2) 2_665 3_665 ?
O1 Ba1 O1 110.9(2) . 3_665 ?
O1 Ba1 O1 110.9(2) 2_655 3_665 ?
O1 Ba1 O1 143.2(4) 3 3_665 ?
O1 Ba1 O1 49.7(5) 1_655 3_665 ?
O2 Ba1 O1 106.3(2) 1_655 2_665 ?
O2 Ba1 O1 137.1(2) 3 2_665 ?
O2 Ba1 O1 73.4(3) 2_665 2_665 ?
O1 Ba1 O1 49.7(5) . 2_665 ?
O1 Ba1 O1 143.2(4) 2_655 2_665 ?
O1 Ba1 O1 110.9(2) 3 2_665 ?
O1 Ba1 O1 110.9(2) 1_655 2_665 ?
O1 Ba1 O1 63.8(5) 3_665 2_665 ?
O2 Ba1 B1 121.0(4) 1_655 1_545 ?
O2 Ba1 B1 67.7(5) 3 1_545 ?
O2 Ba1 B1 121.0(4) 2_665 1_545 ?
O1 Ba1 B1 88.6(3) . 1_545 ?
O1 Ba1 B1 25.1(2) 2_655 1_545 ?
O1 Ba1 B1 25.1(2) 3 1_545 ?
O1 Ba1 B1 88.6(3) 1_655 1_545 ?
O1 Ba1 B1 132.4(4) 3_665 1_545 ?
O1 Ba1 B1 132.4(4) 2_665 1_545 ?
O2 Ba1 B1 67.7(5) 1_655 1_655 ?
O2 Ba1 B1 121.0(4) 3 1_655 ?
O2 Ba1 B1 121.0(4) 2_665 1_655 ?
O1 Ba1 B1 132.4(4) . 1_655 ?
O1 Ba1 B1 88.6(3) 2_655 1_655 ?
O1 Ba1 B1 132.4(4) 3 1_655 ?
O1 Ba1 B1 25.1(2) 1_655 1_655 ?
O1 Ba1 B1 25.1(2) 3_665 1_655 ?
O1 Ba1 B1 88.6(3) 2_665 1_655 ?
B1 Ba1 B1 112.7(4) 1_545 1_655 ?
O2 Ba1 B1 121.0(4) 1_655 . ?
O2 Ba1 B1 121.0(4) 3 . ?
O2 Ba1 B1 67.7(5) 2_665 . ?
O1 Ba1 B1 25.1(2) . . ?
O1 Ba1 B1 132.4(4) 2_655 . ?
O1 Ba1 B1 88.6(3) 3 . ?
O1 Ba1 B1 132.4(4) 1_655 . ?
O1 Ba1 B1 88.6(3) 3_665 . ?
O1 Ba1 B1 25.1(2) 2_665 . ?
B1 Ba1 B1 112.7(4) 1_545 . ?
B1 Ba1 B1 112.7(4) 1_655 . ?
O2 Ba2 O2 142.38(17) 16_656 3 ?
O2 Ba2 O2 67.9(3) 16_656 18_556 ?
O2 Ba2 O2 99.7(4) 3 18_556 ?
O2 Ba2 O2 99.7(4) 16_656 1_655 ?
O2 Ba2 O2 67.9(3) 3 1_655 ?
O2 Ba2 O2 142.38(17) 18_556 1_655 ?
O2 Ba2 O2 67.9(3) 16_656 17_666 ?
O2 Ba2 O2 142.38(17) 3 17_666 ?
O2 Ba2 O2 67.9(3) 18_556 17_666 ?
O2 Ba2 O2 142.38(17) 1_655 17_666 ?
O2 Ba2 O2 142.38(17) 16_656 2_665 ?
O2 Ba2 O2 67.9(3) 3 2_665 ?
O2 Ba2 O2 142.38(17) 18_556 2_665 ?
O2 Ba2 O2 67.9(3) 1_655 2_665 ?
O2 Ba2 O2 99.7(4) 17_666 2_665 ?
O2 Ba2 O3 71.19(8) 16_656 1_655 ?
O2 Ba2 O3 71.19(8) 3 1_655 ?
O2 Ba2 O3 71.19(8) 18_556 1_655 ?
O2 Ba2 O3 71.19(8) 1_655 1_655 ?
O2 Ba2 O3 130.1(2) 17_666 1_655 ?
O2 Ba2 O3 130.1(2) 2_665 1_655 ?
O2 Ba2 O3 71.19(8) 16_656 1_665 ?
O2 Ba2 O3 130.1(2) 3 1_665 ?
O2 Ba2 O3 130.1(2) 18_556 1_665 ?
O2 Ba2 O3 71.19(8) 1_655 1_665 ?
O2 Ba2 O3 71.19(8) 17_666 1_665 ?
O2 Ba2 O3 71.19(8) 2_665 1_665 ?
O3 Ba2 O3 120.0 1_655 1_665 ?
O2 Ba2 O3 130.1(2) 16_656 . ?
O2 Ba2 O3 71.19(8) 3 . ?
O2 Ba2 O3 71.19(8) 18_556 . ?
O2 Ba2 O3 130.1(2) 1_655 . ?
O2 Ba2 O3 71.19(8) 17_666 . ?
O2 Ba2 O3 71.19(8) 2_665 . ?
O3 Ba2 O3 120.0 1_655 . ?
O3 Ba2 O3 120.0 1_665 . ?
O2 Ba2 Bi1 46.17(2) 16_656 16_666 ?
O2 Ba2 Bi1 163.9(2) 3 16_666 ?
O2 Ba2 Bi1 96.4(2) 18_556 16_666 ?
O2 Ba2 Bi1 98.99(14) 1_655 16_666 ?
O2 Ba2 Bi1 46.17(2) 17_666 16_666 ?
O2 Ba2 Bi1 98.99(14) 2_665 16_666 ?
O3 Ba2 Bi1 114.573(9) 1_655 16_666 ?
O3 Ba2 Bi1 33.73(3) 1_665 16_666 ?
O3 Ba2 Bi1 114.573(9) . 16_666 ?
O2 Ba2 Bi1 46.17(2) 16_656 16_656 ?
O2 Ba2 Bi1 98.99(14) 3 16_656 ?
O2 Ba2 Bi1 46.17(2) 18_556 16_656 ?
O2 Ba2 Bi1 98.99(14) 1_655 16_656 ?
O2 Ba2 Bi1 96.4(2) 17_666 16_656 ?
O2 Ba2 Bi1 163.9(2) 2_665 16_656 ?
O3 Ba2 Bi1 33.73(3) 1_655 16_656 ?
O3 Ba2 Bi1 114.573(9) 1_665 16_656 ?
O3 Ba2 Bi1 114.573(9) . 16_656 ?
Bi1 Ba2 Bi1 92.15(4) 16_666 16_656 ?
O2 Ba2 Bi1 98.99(14) 16_656 1_655 ?
O2 Ba2 Bi1 46.17(2) 3 1_655 ?
O2 Ba2 Bi1 98.99(14) 18_556 1_655 ?
O2 Ba2 Bi1 46.17(2) 1_655 1_655 ?
O2 Ba2 Bi1 163.9(2) 17_666 1_655 ?
O2 Ba2 Bi1 96.4(2) 2_665 1_655 ?
O3 Ba2 Bi1 33.73(3) 1_655 1_655 ?
O3 Ba2 Bi1 114.573(9) 1_665 1_655 ?
O3 Ba2 Bi1 114.573(9) . 1_655 ?
Bi1 Ba2 Bi1 130.854(18) 16_666 1_655 ?
Bi1 Ba2 Bi1 67.45(6) 16_656 1_655 ?
O3 Sr3 O2 82.3(2) . 2_665 ?
O3 Sr3 O2 82.3(2) . 2 ?
O2 Sr3 O2 163.0(4) 2_665 2 ?
O3 Sr3 O2 82.3(2) . 3 ?
O2 Sr3 O2 66.3(4) 2_665 3 ?
O2 Sr3 O2 118.22(10) 2 3 ?
O3 Sr3 O2 82.3(2) . 3_455 ?
O2 Sr3 O2 118.22(10) 2_665 3_455 ?
O2 Sr3 O2 52.5(4) 2 3_455 ?
O2 Sr3 O2 163.0(4) 3 3_455 ?
O3 Sr3 O2 82.3(2) . 1_545 ?
O2 Sr3 O2 118.22(10) 2_665 1_545 ?
O2 Sr3 O2 66.3(4) 2 1_545 ?
O2 Sr3 O2 52.5(4) 3 1_545 ?
O2 Sr3 O2 118.22(10) 3_455 1_545 ?
O3 Sr3 O2 82.3(2) . . ?
O2 Sr3 O2 52.5(4) 2_665 . ?
O2 Sr3 O2 118.22(10) 2 . ?
O2 Sr3 O2 118.22(10) 3 . ?
O2 Sr3 O2 66.3(4) 3_455 . ?
O2 Sr3 O2 163.0(4) 1_545 . ?
O3 Sr3 B2 83.1(5) . 1_445 ?
O2 Sr3 B2 143.5(3) 2_665 1_445 ?
O2 Sr3 B2 26.3(2) 2 1_445 ?
O2 Sr3 B2 143.5(3) 3 1_445 ?
O2 Sr3 B2 26.3(2) 3_455 1_445 ?
O2 Sr3 B2 92.5(2) 1_545 1_445 ?
O2 Sr3 B2 92.5(2) . 1_445 ?
O3 Sr3 B2 83.1(5) . . ?
O2 Sr3 B2 26.3(2) 2_665 . ?
O2 Sr3 B2 143.5(3) 2 . ?
O2 Sr3 B2 92.5(2) 3 . ?
O2 Sr3 B2 92.5(2) 3_455 . ?
O2 Sr3 B2 143.5(3) 1_545 . ?
O2 Sr3 B2 26.3(2) . . ?
B2 Sr3 B2 118.57(19) 1_445 . ?
O3 Sr3 B2 83.1(5) . 1_545 ?
O2 Sr3 B2 92.5(2) 2_665 1_545 ?
O2 Sr3 B2 92.5(2) 2 1_545 ?
O2 Sr3 B2 26.3(2) 3 1_545 ?
O2 Sr3 B2 143.5(3) 3_455 1_545 ?
O2 Sr3 B2 26.3(2) 1_545 1_545 ?
O2 Sr3 B2 143.5(3) . 1_545 ?
B2 Sr3 B2 118.57(19) 1_445 1_545 ?
B2 Sr3 B2 118.57(19) . 1_545 ?
O3 Sr3 O1 147.2(2) . . ?
O2 Sr3 O1 68.4(3) 2_665 . ?
O2 Sr3 O1 124.1(3) 2 . ?
O2 Sr3 O1 98.4(2) 3 . ?
O2 Sr3 O1 98.4(2) 3_455 . ?
O2 Sr3 O1 124.1(3) 1_545 . ?
O2 Sr3 O1 68.4(3) . . ?
B2 Sr3 O1 111.7(4) 1_445 . ?
B2 Sr3 O1 64.1(5) . . ?
B2 Sr3 O1 111.7(4) 1_545 . ?
O3 Sr3 O1 147.2(2) . 2 ?
O2 Sr3 O1 124.1(3) 2_665 2 ?
O2 Sr3 O1 68.4(3) 2 2 ?
O2 Sr3 O1 124.1(3) 3 2 ?
O2 Sr3 O1 68.4(3) 3_455 2 ?
O2 Sr3 O1 98.4(2) 1_545 2 ?
O2 Sr3 O1 98.4(2) . 2 ?
B2 Sr3 O1 64.1(5) 1_445 2 ?
B2 Sr3 O1 111.7(4) . 2 ?
B2 Sr3 O1 111.7(4) 1_545 2 ?
O1 Sr3 O1 56.0(3) . 2 ?
O3 Bi1 O2 89.2(2) . 2_665 ?
O3 Bi1 O2 89.2(2) . 2 ?
O2 Bi1 O2 172.8(4) 2_665 2 ?
O3 Bi1 O2 89.2(2) . 3_455 ?
O2 Bi1 O2 119.981(11) 2_665 3_455 ?
O2 Bi1 O2 53.0(4) 2 3_455 ?
O3 Bi1 O2 89.2(2) . 3 ?
O2 Bi1 O2 67.0(4) 2_665 3 ?
O2 Bi1 O2 119.981(10) 2 3 ?
O2 Bi1 O2 172.8(4) 3_455 3 ?
O3 Bi1 O2 89.2(2) . 1_545 ?
O2 Bi1 O2 119.981(11) 2_665 1_545 ?
O2 Bi1 O2 67.0(4) 2 1_545 ?
O2 Bi1 O2 119.981(11) 3_455 1_545 ?
O2 Bi1 O2 53.0(4) 3 1_545 ?
O3 Bi1 O2 89.2(2) . . ?
O2 Bi1 O2 53.0(4) 2_665 . ?
O2 Bi1 O2 119.981(10) 2 . ?
O2 Bi1 O2 67.0(4) 3_455 . ?
O2 Bi1 O2 119.981(11) 3 . ?
O2 Bi1 O2 172.8(4) 1_545 . ?
O3 Bi1 Ba2 56.27(3) . 1_445 ?
O2 Bi1 Ba2 137.4(2) 2_665 1_445 ?
O2 Bi1 Ba2 45.5(2) 2 1_445 ?
O2 Bi1 Ba2 86.6(2) 3_455 1_445 ?
O2 Bi1 Ba2 86.6(2) 3 1_445 ?
O2 Bi1 Ba2 45.5(2) 1_545 1_445 ?
O2 Bi1 Ba2 137.4(2) . 1_445 ?
O3 Bi1 Ba2 56.27(3) . . ?
O2 Bi1 Ba2 45.5(2) 2_665 . ?
O2 Bi1 Ba2 137.4(2) 2 . ?
O2 Bi1 Ba2 137.4(2) 3_455 . ?
O2 Bi1 Ba2 45.5(2) 3 . ?
O2 Bi1 Ba2 86.6(2) 1_545 . ?
O2 Bi1 Ba2 86.6(2) . . ?
Ba2 Bi1 Ba2 92.15(4) 1_445 . ?
O3 Bi1 Ba2 56.27(3) . 1_455 ?
O2 Bi1 Ba2 86.6(2) 2_665 1_455 ?
O2 Bi1 Ba2 86.6(2) 2 1_455 ?
O2 Bi1 Ba2 45.5(2) 3_455 1_455 ?
O2 Bi1 Ba2 137.4(2) 3 1_455 ?
O2 Bi1 Ba2 137.4(2) 1_545 1_455 ?
O2 Bi1 Ba2 45.5(2) . 1_455 ?
Ba2 Bi1 Ba2 92.15(4) 1_445 1_455 ?
Ba2 Bi1 Ba2 92.15(4) . 1_455 ?
O3 Bi1 Ba1 124.52(3) . 1_445 ?
O2 Bi1 Ba1 138.2(2) 2_665 1_445 ?
O2 Bi1 Ba1 47.2(2) 2 1_445 ?
O2 Bi1 Ba1 87.6(2) 3_455 1_445 ?
O2 Bi1 Ba1 87.6(2) 3 1_445 ?
O2 Bi1 Ba1 47.2(2) 1_545 1_445 ?
O2 Bi1 Ba1 138.2(2) . 1_445 ?
Ba2 Bi1 Ba1 68.250(18) 1_445 1_445 ?
Ba2 Bi1 Ba1 131.094(5) . 1_445 ?
Ba2 Bi1 Ba1 131.093(5) 1_455 1_445 ?
O1 Tb1 O1 83.3(4) 13 15 ?
O1 Tb1 O1 96.7(4) 13 3 ?
O1 Tb1 O1 180.0(4) 15 3 ?
O1 Tb1 O1 83.3(4) 13 14 ?
O1 Tb1 O1 83.3(4) 15 14 ?
O1 Tb1 O1 96.7(4) 3 14 ?
O1 Tb1 O1 96.7(4) 13 2 ?
O1 Tb1 O1 96.7(4) 15 2 ?
O1 Tb1 O1 83.3(4) 3 2 ?
O1 Tb1 O1 180.0(5) 14 2 ?
O1 Tb1 O1 180.0 13 . ?
O1 Tb1 O1 96.7(4) 15 . ?
O1 Tb1 O1 83.3(4) 3 . ?
O1 Tb1 O1 96.7(4) 14 . ?
O1 Tb1 O1 83.3(4) 2 . ?
O1 Tb1 Ba1 133.74(8) 13 . ?
O1 Tb1 Ba1 133.74(8) 15 . ?
O1 Tb1 Ba1 46.26(8) 3 . ?
O1 Tb1 Ba1 76.7(3) 14 . ?
O1 Tb1 Ba1 103.3(3) 2 . ?
O1 Tb1 Ba1 46.26(8) . . ?
O1 Tb1 Ba1 46.26(8) 13 13 ?
O1 Tb1 Ba1 46.26(8) 15 13 ?
O1 Tb1 Ba1 133.74(8) 3 13 ?
O1 Tb1 Ba1 103.3(3) 14 13 ?
O1 Tb1 Ba1 76.7(3) 2 13 ?
O1 Tb1 Ba1 133.74(8) . 13 ?
Ba1 Tb1 Ba1 180.0 . 13 ?
O1 Tb1 Ba1 103.3(3) 13 13_665 ?
O1 Tb1 Ba1 46.26(8) 15 13_665 ?
O1 Tb1 Ba1 133.74(8) 3 13_665 ?
O1 Tb1 Ba1 46.26(8) 14 13_665 ?
O1 Tb1 Ba1 133.74(8) 2 13_665 ?
O1 Tb1 Ba1 76.7(3) . 13_665 ?
Ba1 Tb1 Ba1 92.20(2) . 13_665 ?
Ba1 Tb1 Ba1 87.80(2) 13 13_665 ?
O1 Tb1 Ba1 76.7(3) 13 1_445 ?
O1 Tb1 Ba1 133.74(8) 15 1_445 ?
O1 Tb1 Ba1 46.26(8) 3 1_445 ?
O1 Tb1 Ba1 133.74(8) 14 1_445 ?
O1 Tb1 Ba1 46.26(8) 2 1_445 ?
O1 Tb1 Ba1 103.3(3) . 1_445 ?
Ba1 Tb1 Ba1 87.80(2) . 1_445 ?
Ba1 Tb1 Ba1 92.20(2) 13 1_445 ?
Ba1 Tb1 Ba1 180.00(3) 13_665 1_445 ?
O1 Tb1 Ba1 133.74(8) 13 1_455 ?
O1 Tb1 Ba1 76.7(3) 15 1_455 ?
O1 Tb1 Ba1 103.3(3) 3 1_455 ?
O1 Tb1 Ba1 133.74(8) 14 1_455 ?
O1 Tb1 Ba1 46.26(8) 2 1_455 ?
O1 Tb1 Ba1 46.26(8) . 1_455 ?
Ba1 Tb1 Ba1 87.80(2) . 1_455 ?
Ba1 Tb1 Ba1 92.20(2) 13 1_455 ?
Ba1 Tb1 Ba1 92.20(2) 13_665 1_455 ?
Ba1 Tb1 Ba1 87.80(2) 1_445 1_455 ?
O1 B1 O1 119.99(6) . 3_565 ?
O1 B1 O1 119.99(6) . 2_665 ?
O1 B1 O1 119.99(6) 3_565 2_665 ?
O1 B1 Ba1 61.1(3) . . ?
O1 B1 Ba1 163.3(18) 3_565 . ?
O1 B1 Ba1 61.1(3) 2_665 . ?
O1 B1 Ba1 163.3(18) . 1_565 ?
O1 B1 Ba1 61.1(3) 3_565 1_565 ?
O1 B1 Ba1 61.1(3) 2_665 1_565 ?
Ba1 B1 Ba1 112.7(4) . 1_565 ?
O1 B1 Ba1 61.1(3) . 1_455 ?
O1 B1 Ba1 61.1(3) 3_565 1_455 ?
O1 B1 Ba1 163.3(18) 2_665 1_455 ?
Ba1 B1 Ba1 112.7(4) . 1_455 ?
Ba1 B1 Ba1 112.7(4) 1_565 1_455 ?
O2 B2 O2 119.99(4) . 3_565 ?
O2 B2 O2 119.99(4) . 2_665 ?
O2 B2 O2 119.99(4) 3_565 2_665 ?
O2 B2 Sr3 60.18(13) . 1_565 ?
O2 B2 Sr3 60.18(13) 3_565 1_565 ?
O2 B2 Sr3 172.6(16) 2_665 1_565 ?
O2 B2 Sr3 172.6(16) . 1_665 ?
O2 B2 Sr3 60.18(13) 3_565 1_665 ?
O2 B2 Sr3 60.18(13) 2_665 1_665 ?
Sr3 B2 Sr3 118.57(19) 1_565 1_665 ?
O2 B2 Sr3 60.18(13) . . ?
O2 B2 Sr3 172.6(16) 3_565 . ?
O2 B2 Sr3 60.18(13) 2_665 . ?
Sr3 B2 Sr3 118.57(19) 1_565 . ?
Sr3 B2 Sr3 118.57(19) 1_665 . ?
B1 O1 Tb1 139.4(15) . . ?
B1 O1 Ba1 93.8(5) . . ?
Tb1 O1 Ba1 98.6(2) . . ?
B1 O1 Ba1 93.8(5) . 1_455 ?
Tb1 O1 Ba1 98.6(2) . 1_455 ?
Ba1 O1 Ba1 143.2(4) . 1_455 ?
B1 O1 Sr3 123.5(14) . . ?
Tb1 O1 Sr3 97.1(4) . . ?
Ba1 O1 Sr3 72.9(2) . . ?
Ba1 O1 Sr3 72.9(2) 1_455 . ?
B2 O2 Ba2 129.7(12) . 1_455 ?
B2 O2 Bi1 93.5(2) . 1_565 ?
Ba2 O2 Bi1 88.3(2) 1_455 1_565 ?
B2 O2 Bi1 93.5(2) . . ?
Ba2 O2 Bi1 88.3(2) 1_455 . ?
Bi1 O2 Bi1 172.8(4) 1_565 . ?
B2 O2 Sr3 93.5(3) . 1_565 ?
Ba2 O2 Sr3 93.6(2) 1_455 1_565 ?
Bi1 O2 Sr3 6.94(10) 1_565 1_565 ?
Bi1 O2 Sr3 169.0(4) . 1_565 ?
B2 O2 Sr3 93.5(3) . . ?
Ba2 O2 Sr3 93.7(2) 1_455 . ?
Bi1 O2 Sr3 169.0(4) 1_565 . ?
Bi1 O2 Sr3 6.94(10) . . ?
Sr3 O2 Sr3 163.0(4) 1_565 . ?
B2 O2 Ba1 128.8(12) . 1_455 ?
Ba2 O2 Ba1 101.5(3) 1_455 1_455 ?
Bi1 O2 Ba1 87.2(2) 1_565 1_455 ?
Bi1 O2 Ba1 87.2(2) . 1_455 ?
Sr3 O2 Ba1 81.8(2) 1_565 1_455 ?
Sr3 O2 Ba1 81.8(2) . 1_455 ?
Bi1 O3 Bi1 180.0 16_556 . ?
Bi1 O3 Sr3 0.0 16_556 16_556 ?
Bi1 O3 Sr3 180.0 . 16_556 ?
Bi1 O3 Sr3 180.0 16_556 . ?
Bi1 O3 Sr3 0.0 . . ?
Sr3 O3 Sr3 180.0 16_556 . ?
Bi1 O3 Ba2 90.0 16_556 1_445 ?
Bi1 O3 Ba2 90.0 . 1_445 ?
Sr3 O3 Ba2 90.0 16_556 1_445 ?
Sr3 O3 Ba2 90.0 . 1_445 ?
Bi1 O3 Ba2 90.0 16_556 . ?
Bi1 O3 Ba2 90.0 . . ?
Sr3 O3 Ba2 90.0 16_556 . ?
Sr3 O3 Ba2 90.0 . . ?
Ba2 O3 Ba2 120.0 1_445 . ?
Bi1 O3 Ba2 90.0 16_556 1_455 ?
Bi1 O3 Ba2 90.0 . 1_455 ?
Sr3 O3 Ba2 90.0 16_556 1_455 ?
Sr3 O3 Ba2 90.0 . 1_455 ?
Ba2 O3 Ba2 120.0 1_445 1_455 ?
Ba2 O3 Ba2 120.0 . 1_455 ?

_refine_diff_density_max         4.073
_refine_diff_density_min         -6.022
_refine_diff_density_rms         0.477



