# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1234_b
_database_code_depnum_ccdc_archive 'CCDC 2379650'
loop_
_audit_author_name
_audit_author_address
'Fuqiang Chen'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Ba Ca Cs F O5'
_chemical_formula_weight         430.95

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

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

_cell_length_a                   8.8668(4)
_cell_length_b                   8.8668(4)
_cell_length_c                   8.7669(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     689.26(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2368
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.46

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.153
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    11.692
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  0.77669
_exptl_absorpt_correction_T_max  0.91132
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5212
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         26.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             766
_reflns_number_gt                668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+7.5416P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         766
_refine_ls_number_parameters     61
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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 0.19882(6) 0.69882(6) -0.00150(10) 0.0126(4) Uani 1 2 d S TU P . .
O1 O 0.000000 0.500000 0.301(2) 0.039(2) Uani 1 4 d S TU P . .
O2 O 0.500000 0.000000 0.138(2) 0.035(2) Uani 1 4 d S TU P . .
B1 B 0.6063(18) 0.1063(18) 0.214(2) 0.014(2) Uani 1 2 d S TU P . .
F1 F 0.500000 0.500000 0.000000 0.059(2) Uani 1 4 d S TU P . .
Cs1 Cs 0.69833(7) 0.80167(7) 0.50169(12) 0.0189(5) Uani 1 2 d S TU P . .
Ca1 Ca 0.500000 0.500000 0.2455(2) 0.0079(7) Uani 1 2 d S TU P . .
O3 O 0.5550(10) 0.2456(10) 0.2177(11) 0.023(3) Uani 1 1 d . U . . .
F2 F 0.500000 0.500000 0.500000 0.0230(17) Uani 1 4 d S TU P . .
O4 O 0.2441(10) 0.4464(11) 0.2051(11) 0.029(3) Uani 1 1 d . U . . .
B2 B 0.102(2) 0.398(2) 0.224(2) 0.025(2) Uani 1 2 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 2.765(8) 3_565 ?
Ba1 O4 2.875(10) 5 ?
Ba1 O4 2.875(10) 3_565 ?
Ba1 O4 2.907(10) 8_455 ?
Ba1 O4 2.907(10) . ?
Ba1 O3 2.949(9) 7_565 ?
Ba1 O3 2.949(9) 2_665 ?
Ba1 O3 2.972(10) 5 ?
Ba1 O3 2.972(9) 3_565 ?
Ba1 B1 3.09(2) 2_665 ?
Ba1 B2 3.17(3) 3_565 ?
Ba1 F1 3.1999(6) . ?
Ba1 F1 3.1999(6) . ?
O1 B2 1.45(3) 2_565 ?
O1 B2 1.45(3) . ?
O1 Cs1 3.028(11) 4_656 ?
O1 Cs1 3.028(11) 3_466 ?
O2 B1 1.49(2) . ?
O2 B1 1.49(2) 2_655 ?
B1 O3 1.317(11) 8_545 ?
B1 O3 1.317(11) . ?
B1 Cs1 3.50(2) 3_566 ?
B1 Cs1 3.786(14) 1_545 ?
B1 Cs1 3.786(14) 2_665 ?
F1 Ca1 2.1521(18) 3_565 ?
F1 Ca1 2.1522(18) . ?
Cs1 F2 3.2012(2) 5_656 ?
Cs1 F2 3.2012(2) . ?
Cs1 O3 3.329(10) 5_656 ?
Cs1 O3 3.329(10) 4_656 ?
Cs1 O3 3.380(9) 2_665 ?
Cs1 O3 3.380(9) 8 ?
Cs1 O4 3.429(10) 6_566 ?
Cs1 O4 3.429(10) 3_566 ?
Cs1 O4 3.444(10) 2_665 ?
Cs1 O4 3.444(10) 8 ?
Cs1 B2 3.50(3) 2_665 ?
Ca1 F2 2.2313(18) . ?
Ca1 O3 2.320(9) . ?
Ca1 O3 2.320(9) 2_665 ?
Ca1 O4 2.345(9) 2_665 ?
Ca1 O4 2.345(9) . ?
O4 B2 1.343(14) . ?

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 O4 109.3(3) 3_565 5 ?
O2 Ba1 O4 109.3(3) 3_565 3_565 ?
O4 Ba1 O4 49.1(4) 5 3_565 ?
O2 Ba1 O4 82.3(3) 3_565 8_455 ?
O4 Ba1 O4 114.6(3) 5 8_455 ?
O4 Ba1 O4 161.92(4) 3_565 8_455 ?
O2 Ba1 O4 82.3(3) 3_565 . ?
O4 Ba1 O4 161.92(5) 5 . ?
O4 Ba1 O4 114.6(3) 3_565 . ?
O4 Ba1 O4 79.9(4) 8_455 . ?
O2 Ba1 O3 149.3(3) 3_565 7_565 ?
O4 Ba1 O3 79.1(2) 5 7_565 ?
O4 Ba1 O3 98.5(2) 3_565 7_565 ?
O4 Ba1 O3 67.7(2) 8_455 7_565 ?
O4 Ba1 O3 98.1(3) . 7_565 ?
O2 Ba1 O3 149.3(3) 3_565 2_665 ?
O4 Ba1 O3 98.5(2) 5 2_665 ?
O4 Ba1 O3 79.1(2) 3_565 2_665 ?
O4 Ba1 O3 98.1(3) 8_455 2_665 ?
O4 Ba1 O3 67.7(2) . 2_665 ?
O3 Ba1 O3 47.8(4) 7_565 2_665 ?
O2 Ba1 O3 48.0(2) 3_565 5 ?
O4 Ba1 O3 68.3(2) 5 5 ?
O4 Ba1 O3 99.1(3) 3_565 5 ?
O4 Ba1 O3 78.2(2) 8_455 5 ?
O4 Ba1 O3 127.6(2) . 5 ?
O3 Ba1 O3 116.0(3) 7_565 5 ?
O3 Ba1 O3 162.31(5) 2_665 5 ?
O2 Ba1 O3 48.0(2) 3_565 3_565 ?
O4 Ba1 O3 99.1(3) 5 3_565 ?
O4 Ba1 O3 68.3(2) 3_565 3_565 ?
O4 Ba1 O3 127.6(2) 8_455 3_565 ?
O4 Ba1 O3 78.2(2) . 3_565 ?
O3 Ba1 O3 162.31(5) 7_565 3_565 ?
O3 Ba1 O3 116.0(3) 2_665 3_565 ?
O3 Ba1 O3 78.7(3) 5 3_565 ?
O2 Ba1 B1 168.0(5) 3_565 2_665 ?
O4 Ba1 B1 81.6(4) 5 2_665 ?
O4 Ba1 B1 81.6(4) 3_565 2_665 ?
O4 Ba1 B1 88.4(3) 8_455 2_665 ?
O4 Ba1 B1 88.4(3) . 2_665 ?
O3 Ba1 B1 25.07(19) 7_565 2_665 ?
O3 Ba1 B1 25.07(19) 2_665 2_665 ?
O3 Ba1 B1 137.3(2) 5 2_665 ?
O3 Ba1 B1 137.3(2) 3_565 2_665 ?
O2 Ba1 B2 116.4(6) 3_565 3_565 ?
O4 Ba1 B2 25.06(19) 5 3_565 ?
O4 Ba1 B2 25.06(19) 3_565 3_565 ?
O4 Ba1 B2 137.3(2) 8_455 3_565 ?
O4 Ba1 B2 137.3(2) . 3_565 ?
O3 Ba1 B2 84.0(5) 7_565 3_565 ?
O3 Ba1 B2 84.0(5) 2_665 3_565 ?
O3 Ba1 B2 87.3(4) 5 3_565 ?
O3 Ba1 B2 87.3(4) 3_565 3_565 ?
B1 Ba1 B2 75.6(5) 2_665 3_565 ?
O2 Ba1 F1 100.52(3) 3_565 . ?
O4 Ba1 F1 106.05(19) 5 . ?
O4 Ba1 F1 57.46(19) 3_565 . ?
O4 Ba1 F1 135.73(19) 8_455 . ?
O4 Ba1 F1 57.18(18) . . ?
O3 Ba1 F1 105.40(18) 7_565 . ?
O3 Ba1 F1 58.11(18) 2_665 . ?
O3 Ba1 F1 135.37(18) 5 . ?
O3 Ba1 F1 57.91(17) 3_565 . ?
B1 Ba1 F1 80.72(5) 2_665 . ?
B2 Ba1 F1 81.05(6) 3_565 . ?
B2 O1 B2 124(2) 2_565 . ?
B2 O1 Cs1 105.5(5) 2_565 4_656 ?
B2 O1 Cs1 105.5(5) . 4_656 ?
B2 O1 Cs1 105.5(5) 2_565 3_466 ?
B2 O1 Cs1 105.5(5) . 3_466 ?
Cs1 O1 Cs1 110.4(6) 4_656 3_466 ?
B1 O2 B1 127.0(19) . 2_655 ?
B1 O2 Ba1 101.1(3) . 3 ?
B1 O2 Ba1 101.1(3) 2_655 3 ?
B1 O2 Ba1 101.1(3) . 4_655 ?
B1 O2 Ba1 101.1(3) 2_655 4_655 ?
Ba1 O2 Ba1 128.8(7) 3 4_655 ?
O3 B1 O3 130(2) 8_545 . ?
O3 B1 O2 112.8(10) 8_545 . ?
O3 B1 O2 112.8(10) . . ?
O3 B1 Ba1 71.6(10) 8_545 2_665 ?
O3 B1 Ba1 71.6(10) . 2_665 ?
O2 B1 Ba1 115.8(11) . 2_665 ?
O3 B1 Ba1 60.8(7) 8_545 3 ?
O3 B1 Ba1 148.0(11) . 3 ?
O2 B1 Ba1 53.3(4) . 3 ?
Ba1 B1 Ba1 88.6(4) 2_665 3 ?
O3 B1 Ba1 148.0(11) 8_545 4_655 ?
O3 B1 Ba1 60.8(7) . 4_655 ?
O2 B1 Ba1 53.3(4) . 4_655 ?
Ba1 B1 Ba1 88.6(4) 2_665 4_655 ?
Ba1 B1 Ba1 94.9(5) 3 4_655 ?
O3 B1 Cs1 71.8(10) 8_545 3_566 ?
O3 B1 Cs1 71.8(10) . 3_566 ?
O2 B1 Cs1 161.0(12) . 3_566 ?
Ba1 B1 Cs1 83.2(5) 2_665 3_566 ?
Ba1 B1 Cs1 131.9(3) 3 3_566 ?
Ba1 B1 Cs1 131.9(3) 4_655 3_566 ?
O3 B1 Cs1 62.2(7) 8_545 1_545 ?
O3 B1 Cs1 136.5(11) . 1_545 ?
O2 B1 Cs1 89.0(8) . 1_545 ?
Ba1 B1 Cs1 133.3(4) 2_665 1_545 ?
Ba1 B1 Cs1 75.2(2) 3 1_545 ?
Ba1 B1 Cs1 135.4(7) 4_655 1_545 ?
Cs1 B1 Cs1 76.7(3) 3_566 1_545 ?
O3 B1 Cs1 136.5(11) 8_545 2_665 ?
O3 B1 Cs1 62.2(7) . 2_665 ?
O2 B1 Cs1 89.0(8) . 2_665 ?
Ba1 B1 Cs1 133.3(4) 2_665 2_665 ?
Ba1 B1 Cs1 135.4(7) 3 2_665 ?
Ba1 B1 Cs1 75.2(2) 4_655 2_665 ?
Cs1 B1 Cs1 76.7(3) 3_566 2_665 ?
Cs1 B1 Cs1 82.1(4) 1_545 2_665 ?
Ca1 F1 Ca1 180.0 3_565 . ?
Ca1 F1 Ba1 90.236(16) 3_565 4_655 ?
Ca1 F1 Ba1 89.764(16) . 4_655 ?
Ca1 F1 Ba1 90.236(16) 3_565 3_565 ?
Ca1 F1 Ba1 89.764(16) . 3_565 ?
Ba1 F1 Ba1 179.53(3) 4_655 3_565 ?
Ca1 F1 Ba1 89.764(16) 3_565 2_665 ?
Ca1 F1 Ba1 90.236(16) . 2_665 ?
Ba1 F1 Ba1 90.0 4_655 2_665 ?
Ba1 F1 Ba1 90.0 3_565 2_665 ?
Ca1 F1 Ba1 89.765(17) 3_565 . ?
Ca1 F1 Ba1 90.235(16) . . ?
Ba1 F1 Ba1 90.0 4_655 . ?
Ba1 F1 Ba1 90.0 3_565 . ?
Ba1 F1 Ba1 179.53(3) 2_665 . ?
O1 Cs1 F2 99.72(4) 3_566 5_656 ?
O1 Cs1 F2 99.72(4) 3_566 . ?
F2 Cs1 F2 156.64(3) 5_656 . ?
O1 Cs1 O3 92.7(3) 3_566 5_656 ?
F2 Cs1 O3 62.39(16) 5_656 5_656 ?
F2 Cs1 O3 103.86(16) . 5_656 ?
O1 Cs1 O3 92.7(3) 3_566 4_656 ?
F2 Cs1 O3 103.86(16) 5_656 4_656 ?
F2 Cs1 O3 62.39(16) . 4_656 ?
O3 Cs1 O3 42.1(3) 5_656 4_656 ?
O1 Cs1 O3 96.1(3) 3_566 2_665 ?
F2 Cs1 O3 128.34(16) 5_656 2_665 ?
F2 Cs1 O3 61.82(15) . 2_665 ?
O3 Cs1 O3 164.28(4) 5_656 2_665 ?
O3 Cs1 O3 124.2(3) 4_656 2_665 ?
O1 Cs1 O3 96.1(3) 3_566 8 ?
F2 Cs1 O3 61.82(15) 5_656 8 ?
F2 Cs1 O3 128.34(16) . 8 ?
O3 Cs1 O3 124.2(3) 5_656 8 ?
O3 Cs1 O3 164.28(4) 4_656 8 ?
O3 Cs1 O3 67.8(3) 2_665 8 ?
O1 Cs1 O4 42.5(2) 3_566 6_566 ?
F2 Cs1 O4 63.04(15) 5_656 6_566 ?
F2 Cs1 O4 127.79(16) . 6_566 ?
O3 Cs1 O4 57.7(2) 5_656 6_566 ?
O3 Cs1 O4 81.7(3) 4_656 6_566 ?
O3 Cs1 O4 135.38(18) 2_665 6_566 ?
O3 Cs1 O4 96.0(2) 8 6_566 ?
O1 Cs1 O4 42.5(2) 3_566 3_566 ?
F2 Cs1 O4 127.79(16) 5_656 3_566 ?
F2 Cs1 O4 63.04(15) . 3_566 ?
O3 Cs1 O4 81.7(3) 5_656 3_566 ?
O3 Cs1 O4 57.7(2) 4_656 3_566 ?
O3 Cs1 O4 96.0(2) 2_665 3_566 ?
O3 Cs1 O4 135.38(18) 8 3_566 ?
O4 Cs1 O4 66.0(3) 6_566 3_566 ?
O1 Cs1 O4 152.6(3) 3_566 2_665 ?
F2 Cs1 O4 102.93(16) 5_656 2_665 ?
F2 Cs1 O4 62.88(16) . 2_665 ?
O3 Cs1 O4 111.43(19) 5_656 2_665 ?
O3 Cs1 O4 96.7(2) 4_656 2_665 ?
O3 Cs1 O4 57.5(2) 2_665 2_665 ?
O3 Cs1 O4 81.4(3) 8 2_665 ?
O4 Cs1 O4 164.66(4) 6_566 2_665 ?
O4 Cs1 O4 125.9(3) 3_566 2_665 ?
O1 Cs1 O4 152.6(2) 3_566 8 ?
F2 Cs1 O4 62.88(16) 5_656 8 ?
F2 Cs1 O4 102.93(16) . 8 ?
O3 Cs1 O4 96.7(2) 5_656 8 ?
O3 Cs1 O4 111.43(19) 4_656 8 ?
O3 Cs1 O4 81.4(3) 2_665 8 ?
O3 Cs1 O4 57.5(2) 8 8 ?
O4 Cs1 O4 125.9(3) 6_566 8 ?
O4 Cs1 O4 164.66(4) 3_566 8 ?
O4 Cs1 O4 40.6(3) 2_665 8 ?
O1 Cs1 B2 170.6(5) 3_566 2_665 ?
F2 Cs1 B2 81.47(6) 5_656 2_665 ?
F2 Cs1 B2 81.47(6) . 2_665 ?
O3 Cs1 B2 96.1(4) 5_656 2_665 ?
O3 Cs1 B2 96.1(4) 4_656 2_665 ?
O3 Cs1 B2 76.2(3) 2_665 2_665 ?
O3 Cs1 B2 76.2(3) 8 2_665 ?
O4 Cs1 B2 142.4(2) 6_566 2_665 ?
O4 Cs1 B2 142.4(2) 3_566 2_665 ?
O4 Cs1 B2 22.3(2) 2_665 2_665 ?
O4 Cs1 B2 22.3(2) 8 2_665 ?
F1 Ca1 F2 180.0 . . ?
F1 Ca1 O3 84.0(2) . . ?
F2 Ca1 O3 96.0(2) . . ?
F1 Ca1 O3 84.0(2) . 2_665 ?
F2 Ca1 O3 96.0(2) . 2_665 ?
O3 Ca1 O3 167.9(5) . 2_665 ?
F1 Ca1 O4 81.3(2) . 2_665 ?
F2 Ca1 O4 98.7(2) . 2_665 ?
O3 Ca1 O4 88.7(4) . 2_665 ?
O3 Ca1 O4 89.5(4) 2_665 2_665 ?
F1 Ca1 O4 81.3(2) . . ?
F2 Ca1 O4 98.7(2) . . ?
O3 Ca1 O4 89.5(4) . . ?
O3 Ca1 O4 88.7(4) 2_665 . ?
O4 Ca1 O4 162.6(5) 2_665 . ?
F1 Ca1 Ba1 56.24(3) . 4_655 ?
F2 Ca1 Ba1 123.76(3) . 4_655 ?
O3 Ca1 Ba1 50.5(2) . 4_655 ?
O3 Ca1 Ba1 121.3(2) 2_665 4_655 ?
O4 Ca1 Ba1 120.0(2) 2_665 4_655 ?
O4 Ca1 Ba1 48.1(2) . 4_655 ?
F1 Ca1 Ba1 56.24(3) . 3_565 ?
F2 Ca1 Ba1 123.76(3) . 3_565 ?
O3 Ca1 Ba1 121.3(2) . 3_565 ?
O3 Ca1 Ba1 50.5(2) 2_665 3_565 ?
O4 Ca1 Ba1 48.1(2) 2_665 3_565 ?
O4 Ca1 Ba1 120.0(2) . 3_565 ?
Ba1 Ca1 Ba1 112.48(5) 4_655 3_565 ?
F1 Ca1 Ba1 55.91(2) . . ?
F2 Ca1 Ba1 124.09(2) . . ?
O3 Ca1 Ba1 122.0(2) . . ?
O3 Ca1 Ba1 49.6(2) 2_665 . ?
O4 Ca1 Ba1 119.5(2) 2_665 . ?
O4 Ca1 Ba1 48.6(2) . . ?
Ba1 Ca1 Ba1 71.85(2) 4_655 . ?
Ba1 Ca1 Ba1 71.85(2) 3_565 . ?
F1 Ca1 Ba1 55.91(2) . 2_665 ?
F2 Ca1 Ba1 124.09(2) . 2_665 ?
O3 Ca1 Ba1 49.6(2) . 2_665 ?
O3 Ca1 Ba1 122.0(2) 2_665 2_665 ?
O4 Ca1 Ba1 48.6(2) 2_665 2_665 ?
O4 Ca1 Ba1 119.5(2) . 2_665 ?
Ba1 Ca1 Ba1 71.85(2) 4_655 2_665 ?
Ba1 Ca1 Ba1 71.85(2) 3_565 2_665 ?
Ba1 Ca1 Ba1 111.83(5) . 2_665 ?
F1 Ca1 Cs1 124.70(2) . 3_566 ?
F2 Ca1 Cs1 55.30(2) . 3_566 ?
O3 Ca1 Cs1 58.4(2) . 3_566 ?
O3 Ca1 Cs1 130.0(2) 2_665 3_566 ?
O4 Ca1 Cs1 60.8(2) 2_665 3_566 ?
O4 Ca1 Cs1 131.2(2) . 3_566 ?
Ba1 Ca1 Cs1 108.521(14) 4_655 3_566 ?
Ba1 Ca1 Cs1 108.364(15) 3_565 3_566 ?
Ba1 Ca1 Cs1 179.38(5) . 3_566 ?
Ba1 Ca1 Cs1 68.785(17) 2_665 3_566 ?
F1 Ca1 Cs1 124.70(2) . 4_656 ?
F2 Ca1 Cs1 55.30(2) . 4_656 ?
O3 Ca1 Cs1 130.0(2) . 4_656 ?
O3 Ca1 Cs1 58.4(2) 2_665 4_656 ?
O4 Ca1 Cs1 131.2(2) 2_665 4_656 ?
O4 Ca1 Cs1 60.8(2) . 4_656 ?
Ba1 Ca1 Cs1 108.364(15) 4_655 4_656 ?
Ba1 Ca1 Cs1 108.521(14) 3_565 4_656 ?
Ba1 Ca1 Cs1 68.785(17) . 4_656 ?
Ba1 Ca1 Cs1 179.38(5) 2_665 4_656 ?
Cs1 Ca1 Cs1 110.60(5) 3_566 4_656 ?
B1 O3 Ca1 170.9(11) . . ?
B1 O3 Ba1 83.3(10) . 2_665 ?
Ca1 O3 Ba1 93.5(3) . 2_665 ?
B1 O3 Ba1 96.5(9) . 4_655 ?
Ca1 O3 Ba1 92.5(3) . 4_655 ?
Ba1 O3 Ba1 99.7(3) 2_665 4_655 ?
B1 O3 Cs1 86.2(10) . 3_566 ?
Ca1 O3 Cs1 85.2(3) . 3_566 ?
Ba1 O3 Cs1 88.3(2) 2_665 3_566 ?
Ba1 O3 Cs1 171.8(3) 4_655 3_566 ?
B1 O3 Cs1 97.6(9) . 2_665 ?
Ca1 O3 Cs1 84.5(3) . 2_665 ?
Ba1 O3 Cs1 173.0(3) 2_665 2_665 ?
Ba1 O3 Cs1 87.1(2) 4_655 2_665 ?
Cs1 O3 Cs1 84.9(2) 3_566 2_665 ?
Ca1 F2 Ca1 180.0 . 3_566 ?
Ca1 F2 Cs1 90.265(19) . . ?
Ca1 F2 Cs1 89.735(19) 3_566 . ?
Ca1 F2 Cs1 90.265(19) . 2_665 ?
Ca1 F2 Cs1 89.735(19) 3_566 2_665 ?
Cs1 F2 Cs1 179.47(4) . 2_665 ?
Ca1 F2 Cs1 89.735(19) . 3_566 ?
Ca1 F2 Cs1 90.265(19) 3_566 3_566 ?
Cs1 F2 Cs1 90.0 . 3_566 ?
Cs1 F2 Cs1 90.0 2_665 3_566 ?
Ca1 F2 Cs1 89.735(19) . 4_656 ?
Ca1 F2 Cs1 90.265(19) 3_566 4_656 ?
Cs1 F2 Cs1 90.0 . 4_656 ?
Cs1 F2 Cs1 90.0 2_665 4_656 ?
Cs1 F2 Cs1 179.47(4) 3_566 4_656 ?
B2 O4 Ca1 162.9(12) . . ?
B2 O4 Ba1 89.9(12) . 4_655 ?
Ca1 O4 Ba1 94.5(3) . 4_655 ?
B2 O4 Ba1 101.0(11) . . ?
Ca1 O4 Ba1 94.1(3) . . ?
Ba1 O4 Ba1 103.0(3) 4_655 . ?
B2 O4 Cs1 90.3(11) . 4_656 ?
Ca1 O4 Cs1 82.5(3) . 4_656 ?
Ba1 O4 Cs1 169.7(3) 4_655 4_656 ?
Ba1 O4 Cs1 87.1(2) . 4_656 ?
B2 O4 Cs1 81.0(11) . 2_665 ?
Ca1 O4 Cs1 82.7(3) . 2_665 ?
Ba1 O4 Cs1 87.4(2) 4_655 2_665 ?
Ba1 O4 Cs1 169.3(3) . 2_665 ?
Cs1 O4 Cs1 82.4(2) 4_656 2_665 ?
O4 B2 O4 126(2) . 7 ?
O4 B2 O1 116.4(11) . . ?
O4 B2 O1 116.4(11) 7 . ?
O4 B2 Ba1 65.1(11) . 4_655 ?
O4 B2 Ba1 65.1(11) 7 4_655 ?
O1 B2 Ba1 170.1(15) . 4_655 ?
O4 B2 Ba1 56.4(8) . . ?
O4 B2 Ba1 137.8(13) 7 . ?
O1 B2 Ba1 86.7(10) . . ?
Ba1 B2 Ba1 86.5(4) 4_655 . ?
O4 B2 Ba1 137.8(13) . 2_565 ?
O4 B2 Ba1 56.4(8) 7 2_565 ?
O1 B2 Ba1 86.7(10) . 2_565 ?
Ba1 B2 Ba1 86.5(4) 4_655 2_565 ?
Ba1 B2 Ba1 93.3(6) . 2_565 ?
O4 B2 Cs1 76.7(12) . 2_665 ?
O4 B2 Cs1 76.7(12) 7 2_665 ?
O1 B2 Cs1 107.8(12) . 2_665 ?
Ba1 B2 Cs1 82.1(6) 4_655 2_665 ?
Ba1 B2 Cs1 132.0(4) . 2_665 ?
Ba1 B2 Cs1 132.0(4) 2_565 2_665 ?
O4 B2 Cs1 68.4(8) . 4_656 ?
O4 B2 Cs1 146.3(12) 7 4_656 ?
O1 B2 Cs1 52.3(6) . 4_656 ?
Ba1 B2 Cs1 132.4(5) 4_655 4_656 ?
Ba1 B2 Cs1 75.9(3) . 4_656 ?
Ba1 B2 Cs1 137.5(9) 2_565 4_656 ?
Cs1 B2 Cs1 78.1(4) 2_665 4_656 ?
O4 B2 Cs1 146.3(12) . 3_466 ?
O4 B2 Cs1 68.4(8) 7 3_466 ?
O1 B2 Cs1 52.3(6) . 3_466 ?
Ba1 B2 Cs1 132.4(5) 4_655 3_466 ?
Ba1 B2 Cs1 137.5(9) . 3_466 ?
Ba1 B2 Cs1 75.9(3) 2_565 3_466 ?
Cs1 B2 Cs1 78.1(4) 2_665 3_466 ?
Cs1 B2 Cs1 84.8(5) 4_656 3_466 ?

_refine_diff_density_max         2.330
_refine_diff_density_min         -2.923
_refine_diff_density_rms         0.453

####################################################################### 
# 
# 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_mo_cfq_Rb_2B_0m_d
_database_code_depnum_ccdc_archive 'CCDC 2379651'
loop_
_audit_author_name
_audit_author_address
'Fuqiang Chen'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Ba Ca F O5 Rb'
_chemical_formula_weight         383.51

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

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

_cell_length_a                   8.7713(3)
_cell_length_b                   8.7713(3)
_cell_length_c                   4.3173(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     332.15(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    1775
_cell_measurement_theta_min      4.65
_cell_measurement_theta_max      27.51

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.835
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    14.010
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  0.77669
_exptl_absorpt_correction_T_max  0.91132
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3620
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.285
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             419
_reflns_number_gt                367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+3.2617P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         419
_refine_ls_number_parameters     32
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.041
_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 0.69531(8) 0.19531(8) 1.0005(4) 0.0298(5) Uani 0.5 2 d S TU P . .
Rb1 Rb 0.69531(8) 0.19531(8) 1.0005(4) 0.0298(5) Uani 0.5 2 d S TU P . .
O1 O 1.000000 0.500000 0.368(6) 0.071(2) Uani 1 4 d S TU P . .
Ca1 Ca 0.500000 0.500000 0.500000 0.0183(7) Uani 1 4 d S TU P . .
F1 F 0.500000 0.500000 0.000000 0.095(2) Uani 1 4 d S TU P . .
O2 O 0.7553(11) 0.4442(12) 0.569(3) 0.054(3) Uani 1 1 d . U . . .
B1 B 0.8968(12) 0.3968(12) 0.469(5) 0.0238(19) Uani 1 2 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 O1 2.899(14) 3_566 ?
Ba1 O2 2.915(11) 5_647 ?
Ba1 O2 2.915(11) 3_567 ?
Ba1 O2 2.918(11) 8_545 ?
Ba1 O2 2.918(11) . ?
Ba1 F1 3.1745(2) 5_646 ?
Ba1 F1 3.1745(2) 1_556 ?
Ba1 B1 3.216(17) 1_556 ?
Ba1 O2 3.326(11) 8_546 ?
Ba1 O2 3.326(11) 1_556 ?
Ba1 O2 3.329(11) 5_646 ?
Ba1 O2 3.329(11) 3_566 ?
O1 B1 1.352(17) 2_765 ?
O1 B1 1.352(17) . ?
Ca1 F1 2.15865(15) 1_556 ?
Ca1 F1 2.15865(15) . ?
Ca1 O2 2.311(10) . ?
Ca1 O2 2.311(10) 3_566 ?
Ca1 O2 2.311(10) 4_656 ?
Ca1 O2 2.311(10) 2_665 ?
O2 B1 1.378(14) . ?

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
O1 Ba1 O2 89.5(4) 3_566 5_647 ?
O1 Ba1 O2 89.5(4) 3_566 3_567 ?
O2 Ba1 O2 79.5(4) 5_647 3_567 ?
O1 Ba1 O2 101.4(5) 3_566 8_545 ?
O2 Ba1 O2 115.6(4) 5_647 8_545 ?
O2 Ba1 O2 161.06(6) 3_567 8_545 ?
O1 Ba1 O2 101.4(5) 3_566 . ?
O2 Ba1 O2 161.06(6) 5_647 . ?
O2 Ba1 O2 115.6(4) 3_567 . ?
O2 Ba1 O2 47.3(4) 8_545 . ?
O1 Ba1 F1 100.27(6) 3_566 5_646 ?
O2 Ba1 F1 57.8(2) 5_647 5_646 ?
O2 Ba1 F1 135.8(2) 3_567 5_646 ?
O2 Ba1 F1 57.8(2) 8_545 5_646 ?
O2 Ba1 F1 104.6(2) . 5_646 ?
O1 Ba1 F1 100.27(6) 3_566 1_556 ?
O2 Ba1 F1 135.8(2) 5_647 1_556 ?
O2 Ba1 F1 57.8(2) 3_567 1_556 ?
O2 Ba1 F1 104.6(2) 8_545 1_556 ?
O2 Ba1 F1 57.8(2) . 1_556 ?
F1 Ba1 F1 155.32(3) 5_646 1_556 ?
O1 Ba1 B1 174.3(5) 3_566 1_556 ?
O2 Ba1 B1 86.1(3) 5_647 1_556 ?
O2 Ba1 B1 86.1(3) 3_567 1_556 ?
O2 Ba1 B1 83.8(4) 8_545 1_556 ?
O2 Ba1 B1 83.8(4) . 1_556 ?
F1 Ba1 B1 80.46(5) 5_646 1_556 ?
F1 Ba1 B1 80.46(5) 1_556 1_556 ?
O1 Ba1 O2 152.4(3) 3_566 8_546 ?
O2 Ba1 O2 63.3(3) 5_647 8_546 ?
O2 Ba1 O2 90.10(7) 3_567 8_546 ?
O2 Ba1 O2 87.2(3) 8_545 8_546 ?
O2 Ba1 O2 103.6(3) . 8_546 ?
F1 Ba1 O2 62.18(18) 5_646 8_546 ?
F1 Ba1 O2 102.80(18) 1_556 8_546 ?
B1 Ba1 O2 24.2(2) 1_556 8_546 ?
O1 Ba1 O2 152.4(3) 3_566 1_556 ?
O2 Ba1 O2 90.10(7) 5_647 1_556 ?
O2 Ba1 O2 63.3(3) 3_567 1_556 ?
O2 Ba1 O2 103.6(3) 8_545 1_556 ?
O2 Ba1 O2 87.2(3) . 1_556 ?
F1 Ba1 O2 102.80(18) 5_646 1_556 ?
F1 Ba1 O2 62.18(18) 1_556 1_556 ?
B1 Ba1 O2 24.2(2) 1_556 1_556 ?
O2 Ba1 O2 41.2(4) 8_546 1_556 ?
O1 Ba1 O2 44.0(3) 3_566 5_646 ?
O2 Ba1 O2 87.2(3) 5_647 5_646 ?
O2 Ba1 O2 131.9(4) 3_567 5_646 ?
O2 Ba1 O2 63.3(3) 8_545 5_646 ?
O2 Ba1 O2 90.00(6) . 5_646 ?
F1 Ba1 O2 62.15(18) 5_646 5_646 ?
F1 Ba1 O2 128.83(19) 1_556 5_646 ?
B1 Ba1 O2 139.2(2) 1_556 5_646 ?
O2 Ba1 O2 124.3(3) 8_546 5_646 ?
O2 Ba1 O2 163.42(5) 1_556 5_646 ?
O1 Ba1 O2 44.0(3) 3_566 3_566 ?
O2 Ba1 O2 131.9(4) 5_647 3_566 ?
O2 Ba1 O2 87.2(3) 3_567 3_566 ?
O2 Ba1 O2 90.00(6) 8_545 3_566 ?
O2 Ba1 O2 63.3(3) . 3_566 ?
F1 Ba1 O2 128.83(19) 5_646 3_566 ?
F1 Ba1 O2 62.15(18) 1_556 3_566 ?
B1 Ba1 O2 139.2(2) 1_556 3_566 ?
O2 Ba1 O2 163.42(5) 8_546 3_566 ?
O2 Ba1 O2 124.3(3) 1_556 3_566 ?
O2 Ba1 O2 68.1(4) 5_646 3_566 ?
B1 O1 B1 142(3) 2_765 . ?
B1 O1 Ba1 100.2(6) 2_765 3_666 ?
B1 O1 Ba1 100.2(6) . 3_666 ?
B1 O1 Ba1 100.2(6) 2_765 4_656 ?
B1 O1 Ba1 100.2(6) . 4_656 ?
Ba1 O1 Ba1 113.4(9) 3_666 4_656 ?
F1 Ca1 F1 180.0 1_556 . ?
F1 Ca1 O2 82.6(3) 1_556 . ?
F1 Ca1 O2 97.4(3) . . ?
F1 Ca1 O2 97.4(3) 1_556 3_566 ?
F1 Ca1 O2 82.6(3) . 3_566 ?
O2 Ca1 O2 90.95(8) . 3_566 ?
F1 Ca1 O2 97.4(3) 1_556 4_656 ?
F1 Ca1 O2 82.6(3) . 4_656 ?
O2 Ca1 O2 90.95(8) . 4_656 ?
O2 Ca1 O2 165.2(6) 3_566 4_656 ?
F1 Ca1 O2 82.6(3) 1_556 2_665 ?
F1 Ca1 O2 97.4(3) . 2_665 ?
O2 Ca1 O2 165.2(6) . 2_665 ?
O2 Ca1 O2 90.95(8) 3_566 2_665 ?
O2 Ca1 O2 90.95(8) 4_656 2_665 ?
F1 Ca1 Ba1 55.81(2) 1_556 4_657 ?
F1 Ca1 Ba1 124.19(2) . 4_657 ?
O2 Ca1 Ba1 49.3(3) . 4_657 ?
O2 Ca1 Ba1 130.7(3) 3_566 4_657 ?
O2 Ca1 Ba1 59.5(3) 4_656 4_657 ?
O2 Ca1 Ba1 120.5(3) 2_665 4_657 ?
F1 Ca1 Ba1 124.19(2) 1_556 1_554 ?
F1 Ca1 Ba1 55.81(2) . 1_554 ?
O2 Ca1 Ba1 59.5(3) . 1_554 ?
O2 Ca1 Ba1 49.3(3) 3_566 1_554 ?
O2 Ca1 Ba1 120.5(3) 4_656 1_554 ?
O2 Ca1 Ba1 130.7(3) 2_665 1_554 ?
Ba1 Ca1 Ba1 108.41(2) 4_657 1_554 ?
F1 Ca1 Ba1 55.81(2) 1_556 3_567 ?
F1 Ca1 Ba1 124.19(2) . 3_567 ?
O2 Ca1 Ba1 120.5(3) . 3_567 ?
O2 Ca1 Ba1 59.5(3) 3_566 3_567 ?
O2 Ca1 Ba1 130.7(3) 4_656 3_567 ?
O2 Ca1 Ba1 49.3(3) 2_665 3_567 ?
Ba1 Ca1 Ba1 111.62(5) 4_657 3_567 ?
Ba1 Ca1 Ba1 108.41(2) 1_554 3_567 ?
F1 Ca1 Ba1 124.19(2) 1_556 2_664 ?
F1 Ca1 Ba1 55.81(2) . 2_664 ?
O2 Ca1 Ba1 130.7(3) . 2_664 ?
O2 Ca1 Ba1 120.5(3) 3_566 2_664 ?
O2 Ca1 Ba1 49.3(3) 4_656 2_664 ?
O2 Ca1 Ba1 59.5(3) 2_665 2_664 ?
Ba1 Ca1 Ba1 108.41(2) 4_657 2_664 ?
Ba1 Ca1 Ba1 111.62(5) 1_554 2_664 ?
Ba1 Ca1 Ba1 108.41(2) 3_567 2_664 ?
F1 Ca1 Ba1 124.24(2) 1_556 3_566 ?
F1 Ca1 Ba1 55.76(2) . 3_566 ?
O2 Ca1 Ba1 130.7(3) . 3_566 ?
O2 Ca1 Ba1 49.3(3) 3_566 3_566 ?
O2 Ca1 Ba1 120.5(3) 4_656 3_566 ?
O2 Ca1 Ba1 59.5(3) 2_665 3_566 ?
Ba1 Ca1 Ba1 179.95(5) 4_657 3_566 ?
Ba1 Ca1 Ba1 71.567(3) 1_554 3_566 ?
Ba1 Ca1 Ba1 68.432(5) 3_567 3_566 ?
Ba1 Ca1 Ba1 71.567(3) 2_664 3_566 ?
F1 Ca1 Ba1 55.76(2) 1_556 2_665 ?
F1 Ca1 Ba1 124.24(2) . 2_665 ?
O2 Ca1 Ba1 120.5(3) . 2_665 ?
O2 Ca1 Ba1 130.7(3) 3_566 2_665 ?
O2 Ca1 Ba1 59.5(3) 4_656 2_665 ?
O2 Ca1 Ba1 49.3(3) 2_665 2_665 ?
Ba1 Ca1 Ba1 71.567(3) 4_657 2_665 ?
Ba1 Ca1 Ba1 179.95(5) 1_554 2_665 ?
Ba1 Ca1 Ba1 71.567(3) 3_567 2_665 ?
Ba1 Ca1 Ba1 68.432(6) 2_664 2_665 ?
Ba1 Ca1 Ba1 108.46(2) 3_566 2_665 ?
Ca1 F1 Ca1 180.0 1_554 . ?
Ca1 F1 Ba1 89.96(3) 1_554 4_656 ?
Ca1 F1 Ba1 90.04(3) . 4_656 ?
Ca1 F1 Ba1 89.96(3) 1_554 3_566 ?
Ca1 F1 Ba1 90.04(3) . 3_566 ?
Ba1 F1 Ba1 179.93(7) 4_656 3_566 ?
Ca1 F1 Ba1 90.04(3) 1_554 1_554 ?
Ca1 F1 Ba1 89.96(3) . 1_554 ?
Ba1 F1 Ba1 90.0 4_656 1_554 ?
Ba1 F1 Ba1 90.0 3_566 1_554 ?
Ca1 F1 Ba1 90.04(3) 1_554 2_664 ?
Ca1 F1 Ba1 89.96(3) . 2_664 ?
Ba1 F1 Ba1 90.0 4_656 2_664 ?
Ba1 F1 Ba1 90.0 3_566 2_664 ?
Ba1 F1 Ba1 179.93(7) 1_554 2_664 ?
B1 O2 Ca1 153.8(12) . . ?
B1 O2 Ba1 107.0(9) . 4_657 ?
Ca1 O2 Ba1 93.8(3) . 4_657 ?
B1 O2 Ba1 97.8(8) . . ?
Ca1 O2 Ba1 93.8(3) . . ?
Ba1 O2 Ba1 100.6(4) 4_657 . ?
B1 O2 Ba1 73.4(9) . 1_554 ?
Ca1 O2 Ba1 83.7(3) . 1_554 ?
Ba1 O2 Ba1 171.9(4) 4_657 1_554 ?
Ba1 O2 Ba1 87.2(3) . 1_554 ?
B1 O2 Ba1 81.5(9) . 4_656 ?
Ca1 O2 Ba1 83.7(3) . 4_656 ?
Ba1 O2 Ba1 87.2(3) 4_657 4_656 ?
Ba1 O2 Ba1 171.9(4) . 4_656 ?
Ba1 O2 Ba1 84.9(3) 1_554 4_656 ?
O1 B1 O2 120.1(7) . 8_545 ?
O1 B1 O2 120.1(7) . . ?
O2 B1 O2 116.5(15) 8_545 . ?
O1 B1 Ba1 122.2(14) . 1_554 ?
O2 B1 Ba1 82.3(8) 8_545 1_554 ?
O2 B1 Ba1 82.3(8) . 1_554 ?
O1 B1 Ba1 156.3(15) . . ?
O2 B1 Ba1 58.5(8) 8_545 . ?
O2 B1 Ba1 58.5(8) . . ?
Ba1 B1 Ba1 81.5(3) 1_554 . ?
O1 B1 Ba1 56.8(7) . 3_666 ?
O2 B1 Ba1 74.9(7) 8_545 3_666 ?
O2 B1 Ba1 161.6(12) . 3_666 ?
Ba1 B1 Ba1 85.3(4) 1_554 3_666 ?
Ba1 B1 Ba1 132.8(2) . 3_666 ?
O1 B1 Ba1 56.8(7) . 4_656 ?
O2 B1 Ba1 161.6(12) 8_545 4_656 ?
O2 B1 Ba1 74.9(7) . 4_656 ?
Ba1 B1 Ba1 85.3(4) 1_554 4_656 ?
Ba1 B1 Ba1 132.8(2) . 4_656 ?
Ba1 B1 Ba1 90.6(4) 3_666 4_656 ?

_refine_diff_density_max         1.542
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.242

####################################################################### 
# 
# 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_1212_c
_database_code_depnum_ccdc_archive 'CCDC 2379652'
loop_
_audit_author_name
_audit_author_address
'Fuqiang Chen'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Ba Ca F K O5'
_chemical_formula_weight         337.14

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

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

_cell_length_a                   8.7276(11)
_cell_length_b                   8.7276(11)
_cell_length_c                   4.2840(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     326.32(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    1233
_cell_measurement_theta_min      4.67
_cell_measurement_theta_max      29.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHIT
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.431
_exptl_crystal_F_000             308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    7.488
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  0.77669
_exptl_absorpt_correction_T_max  0.91132
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3680
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.301
_diffrn_reflns_theta_max         34.870
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             698
_reflns_number_gt                514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+2.6517P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         698
_refine_ls_number_parameters     31
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_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 0.69274(10) 0.19274(10) 1.0004(6) 0.0339(4) Uani 0.5 2 d S TU P . .
K1 K 0.69274(10) 0.19274(10) 1.0004(6) 0.0339(4) Uani 0.5 2 d S TU P . .
O1 O 1.000000 0.500000 0.376(8) 0.096(2) Uani 1 4 d S TU P . .
Ca1 Ca 0.500000 0.500000 0.500000 0.0267(7) Uani 1 4 d S TU P . .
F1 F 0.500000 0.500000 0.000000 0.153(2) Uani 1 4 d S TU P . .
O2 O 0.7567(15) 0.4418(17) 0.573(4) 0.079(4) Uani 1 1 d . U . . .
B1 B 0.6052(13) 0.8948(13) 0.530(5) 0.0304(19) Uani 1 2 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 O1 2.87(2) 3_566 ?
Ba1 O2 2.886(16) 5_647 ?
Ba1 O2 2.886(16) 3_567 ?
Ba1 O2 2.896(16) . ?
Ba1 O2 2.896(16) 8_545 ?
Ba1 F1 3.1656(5) 1_556 ?
Ba1 F1 3.1656(5) 5_646 ?
Ba1 B1 3.205(18) 3_567 ?
Ba1 O2 3.321(16) 5_646 ?
Ba1 O2 3.321(16) 3_566 ?
Ba1 O2 3.325(16) 8_546 ?
Ba1 O2 3.325(16) 1_556 ?
O1 B1 1.360(19) 4_756 ?
O1 B1 1.360(19) 3_566 ?
Ca1 F1 2.1420(5) 1_556 ?
Ca1 F1 2.1420(5) . ?
Ca1 O2 2.318(14) 3_566 ?
Ca1 O2 2.318(14) 4_656 ?
Ca1 O2 2.318(14) 2_665 ?
Ca1 O2 2.318(14) . ?
O2 B1 1.347(18) 3_566 ?

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
O1 Ba1 O2 90.1(5) 3_566 5_647 ?
O1 Ba1 O2 90.1(5) 3_566 3_567 ?
O2 Ba1 O2 80.3(6) 5_647 3_567 ?
O1 Ba1 O2 101.4(6) 3_566 . ?
O2 Ba1 O2 160.09(9) 5_647 . ?
O2 Ba1 O2 115.6(5) 3_567 . ?
O1 Ba1 O2 101.4(6) 3_566 8_545 ?
O2 Ba1 O2 115.6(5) 5_647 8_545 ?
O2 Ba1 O2 160.09(8) 3_567 8_545 ?
O2 Ba1 O2 46.5(6) . 8_545 ?
O1 Ba1 F1 100.63(9) 3_566 1_556 ?
O2 Ba1 F1 136.4(3) 5_647 1_556 ?
O2 Ba1 F1 57.8(3) 3_567 1_556 ?
O2 Ba1 F1 57.7(3) . 1_556 ?
O2 Ba1 F1 103.6(3) 8_545 1_556 ?
O1 Ba1 F1 100.63(9) 3_566 5_646 ?
O2 Ba1 F1 57.8(3) 5_647 5_646 ?
O2 Ba1 F1 136.4(3) 3_567 5_646 ?
O2 Ba1 F1 103.6(3) . 5_646 ?
O2 Ba1 F1 57.7(3) 8_545 5_646 ?
F1 Ba1 F1 154.20(4) 1_556 5_646 ?
O1 Ba1 B1 175.2(7) 3_566 3_567 ?
O2 Ba1 B1 86.3(4) 5_647 3_567 ?
O2 Ba1 B1 86.3(4) 3_567 3_567 ?
O2 Ba1 B1 83.0(5) . 3_567 ?
O2 Ba1 B1 83.0(5) 8_545 3_567 ?
F1 Ba1 B1 80.02(6) 1_556 3_567 ?
F1 Ba1 B1 80.02(6) 5_646 3_567 ?
O1 Ba1 O2 43.7(4) 3_566 5_646 ?
O2 Ba1 O2 87.0(4) 5_647 5_646 ?
O2 Ba1 O2 132.1(5) 3_567 5_646 ?
O2 Ba1 O2 90.10(9) . 5_646 ?
O2 Ba1 O2 63.9(4) 8_545 5_646 ?
F1 Ba1 O2 129.0(3) 1_556 5_646 ?
F1 Ba1 O2 62.4(2) 5_646 5_646 ?
B1 Ba1 O2 139.0(3) 3_567 5_646 ?
O1 Ba1 O2 43.7(4) 3_566 3_566 ?
O2 Ba1 O2 132.1(5) 5_647 3_566 ?
O2 Ba1 O2 87.0(4) 3_567 3_566 ?
O2 Ba1 O2 63.9(4) . 3_566 ?
O2 Ba1 O2 90.10(9) 8_545 3_566 ?
F1 Ba1 O2 62.4(2) 1_556 3_566 ?
F1 Ba1 O2 129.0(3) 5_646 3_566 ?
B1 Ba1 O2 139.0(3) 3_567 3_566 ?
O2 Ba1 O2 68.2(5) 5_646 3_566 ?
O1 Ba1 O2 153.5(4) 3_566 8_546 ?
O2 Ba1 O2 63.9(4) 5_647 8_546 ?
O2 Ba1 O2 90.19(10) 3_567 8_546 ?
O2 Ba1 O2 102.4(4) . 8_546 ?
O2 Ba1 O2 86.8(4) 8_545 8_546 ?
F1 Ba1 O2 101.9(2) 1_556 8_546 ?
F1 Ba1 O2 62.3(3) 5_646 8_546 ?
B1 Ba1 O2 23.7(3) 3_567 8_546 ?
O2 Ba1 O2 124.7(4) 5_646 8_546 ?
O2 Ba1 O2 162.70(7) 3_566 8_546 ?
O1 Ba1 O2 153.5(4) 3_566 1_556 ?
O2 Ba1 O2 90.19(10) 5_647 1_556 ?
O2 Ba1 O2 63.9(4) 3_567 1_556 ?
O2 Ba1 O2 86.8(4) . 1_556 ?
O2 Ba1 O2 102.4(4) 8_545 1_556 ?
F1 Ba1 O2 62.3(3) 1_556 1_556 ?
F1 Ba1 O2 101.9(2) 5_646 1_556 ?
B1 Ba1 O2 23.7(3) 3_567 1_556 ?
O2 Ba1 O2 162.70(7) 5_646 1_556 ?
O2 Ba1 O2 124.7(4) 3_566 1_556 ?
O2 Ba1 O2 40.2(5) 8_546 1_556 ?
B1 O1 B1 146(3) 4_756 3_566 ?
B1 O1 Ba1 99.6(8) 4_756 3_666 ?
B1 O1 Ba1 99.6(8) 3_566 3_666 ?
B1 O1 Ba1 99.6(8) 4_756 4_656 ?
B1 O1 Ba1 99.6(8) 3_566 4_656 ?
Ba1 O1 Ba1 111.7(12) 3_666 4_656 ?
F1 Ca1 F1 180.0 1_556 . ?
F1 Ca1 O2 97.8(4) 1_556 3_566 ?
F1 Ca1 O2 82.2(4) . 3_566 ?
F1 Ca1 O2 97.8(4) 1_556 4_656 ?
F1 Ca1 O2 82.2(4) . 4_656 ?
O2 Ca1 O2 164.5(8) 3_566 4_656 ?
F1 Ca1 O2 82.2(4) 1_556 2_665 ?
F1 Ca1 O2 97.8(4) . 2_665 ?
O2 Ca1 O2 91.05(11) 3_566 2_665 ?
O2 Ca1 O2 91.05(11) 4_656 2_665 ?
F1 Ca1 O2 82.2(4) 1_556 . ?
F1 Ca1 O2 97.8(4) . . ?
O2 Ca1 O2 91.05(11) 3_566 . ?
O2 Ca1 O2 91.05(11) 4_656 . ?
O2 Ca1 O2 164.5(8) 2_665 . ?
F1 Ca1 Ba1 55.94(3) 1_556 4_657 ?
F1 Ca1 Ba1 124.06(3) . 4_657 ?
O2 Ca1 Ba1 130.9(4) 3_566 4_657 ?
O2 Ca1 Ba1 59.8(4) 4_656 4_657 ?
O2 Ca1 Ba1 120.4(4) 2_665 4_657 ?
O2 Ca1 Ba1 48.9(4) . 4_657 ?
F1 Ca1 Ba1 124.06(3) 1_556 1_554 ?
F1 Ca1 Ba1 55.94(3) . 1_554 ?
O2 Ca1 Ba1 48.9(4) 3_566 1_554 ?
O2 Ca1 Ba1 120.4(4) 4_656 1_554 ?
O2 Ca1 Ba1 130.9(4) 2_665 1_554 ?
O2 Ca1 Ba1 59.8(4) . 1_554 ?
Ba1 Ca1 Ba1 108.28(3) 4_657 1_554 ?
F1 Ca1 Ba1 55.94(3) 1_556 3_567 ?
F1 Ca1 Ba1 124.06(4) . 3_567 ?
O2 Ca1 Ba1 59.8(4) 3_566 3_567 ?
O2 Ca1 Ba1 130.9(4) 4_656 3_567 ?
O2 Ca1 Ba1 48.9(4) 2_665 3_567 ?
O2 Ca1 Ba1 120.4(4) . 3_567 ?
Ba1 Ca1 Ba1 111.88(7) 4_657 3_567 ?
Ba1 Ca1 Ba1 108.28(3) 1_554 3_567 ?
F1 Ca1 Ba1 124.06(3) 1_556 2_664 ?
F1 Ca1 Ba1 55.94(3) . 2_664 ?
O2 Ca1 Ba1 120.4(4) 3_566 2_664 ?
O2 Ca1 Ba1 48.9(4) 4_656 2_664 ?
O2 Ca1 Ba1 59.8(4) 2_665 2_664 ?
O2 Ca1 Ba1 130.9(4) . 2_664 ?
Ba1 Ca1 Ba1 108.28(3) 4_657 2_664 ?
Ba1 Ca1 Ba1 111.88(7) 1_554 2_664 ?
Ba1 Ca1 Ba1 108.28(3) 3_567 2_664 ?
F1 Ca1 Ba1 124.11(4) 1_556 3_566 ?
F1 Ca1 Ba1 55.89(3) . 3_566 ?
O2 Ca1 Ba1 49.1(4) 3_566 3_566 ?
O2 Ca1 Ba1 120.2(4) 4_656 3_566 ?
O2 Ca1 Ba1 59.6(4) 2_665 3_566 ?
O2 Ca1 Ba1 131.1(4) . 3_566 ?
Ba1 Ca1 Ba1 179.95(7) 4_657 3_566 ?
Ba1 Ca1 Ba1 71.696(7) 1_554 3_566 ?
Ba1 Ca1 Ba1 68.169(15) 3_567 3_566 ?
Ba1 Ca1 Ba1 71.696(7) 2_664 3_566 ?
Ca1 F1 Ca1 180.0 1_554 . ?
Ca1 F1 Ba1 89.97(5) 1_554 4_656 ?
Ca1 F1 Ba1 90.03(5) . 4_656 ?
Ca1 F1 Ba1 89.97(5) 1_554 3_566 ?
Ca1 F1 Ba1 90.03(5) . 3_566 ?
Ba1 F1 Ba1 179.93(10) 4_656 3_566 ?
Ca1 F1 Ba1 90.03(5) 1_554 1_554 ?
Ca1 F1 Ba1 89.97(5) . 1_554 ?
Ba1 F1 Ba1 90.0 4_656 1_554 ?
Ba1 F1 Ba1 90.0 3_566 1_554 ?
Ca1 F1 Ba1 90.03(5) 1_554 2_664 ?
Ca1 F1 Ba1 89.97(5) . 2_664 ?
Ba1 F1 Ba1 90.0 4_656 2_664 ?
Ba1 F1 Ba1 90.0 3_566 2_664 ?
Ba1 F1 Ba1 179.93(10) 1_554 2_664 ?
B1 O2 Ca1 152.5(15) 3_566 . ?
B1 O2 Ba1 107.5(11) 3_566 4_657 ?
Ca1 O2 Ba1 93.8(5) . 4_657 ?
B1 O2 Ba1 98.6(11) 3_566 . ?
Ca1 O2 Ba1 93.6(5) . . ?
Ba1 O2 Ba1 101.5(5) 4_657 . ?
B1 O2 Ba1 80.8(11) 3_566 4_656 ?
Ca1 O2 Ba1 83.3(4) . 4_656 ?
Ba1 O2 Ba1 87.0(4) 4_657 4_656 ?
Ba1 O2 Ba1 171.2(6) . 4_656 ?
B1 O2 Ba1 73.2(10) 3_566 1_554 ?
Ca1 O2 Ba1 83.2(4) . 1_554 ?
Ba1 O2 Ba1 171.4(6) 4_657 1_554 ?
Ba1 O2 Ba1 86.8(4) . 1_554 ?
Ba1 O2 Ba1 84.7(4) 4_656 1_554 ?
O2 B1 O2 116.0(19) 4_656 5_656 ?
O2 B1 O1 119.7(9) 4_656 3_576 ?
O2 B1 O1 119.7(9) 5_656 3_576 ?
O2 B1 Ba1 83.1(10) 4_656 4_657 ?
O2 B1 Ba1 83.1(10) 5_656 4_657 ?
O1 B1 Ba1 123.8(18) 3_576 4_657 ?
O2 B1 Ba1 58.1(10) 4_656 4_656 ?
O2 B1 Ba1 58.1(10) 5_656 4_656 ?
O1 B1 Ba1 154.9(18) 3_576 4_656 ?
Ba1 B1 Ba1 81.2(4) 4_657 4_656 ?
O2 B1 Ba1 162.3(14) 4_656 1_565 ?
O2 B1 Ba1 76.0(9) 5_656 1_565 ?
O1 B1 Ba1 57.0(9) 3_576 1_565 ?
Ba1 B1 Ba1 85.6(4) 4_657 1_565 ?
Ba1 B1 Ba1 133.3(2) 4_656 1_565 ?
O2 B1 Ba1 76.0(9) 4_656 2_665 ?
O2 B1 Ba1 162.3(14) 5_656 2_665 ?
O1 B1 Ba1 57.0(9) 3_576 2_665 ?
Ba1 B1 Ba1 85.6(4) 4_657 2_665 ?
Ba1 B1 Ba1 133.3(2) 4_656 2_665 ?
Ba1 B1 Ba1 89.5(5) 1_565 2_665 ?
O2 B1 K1 121.0(14) 4_656 1_564 ?
O2 B1 K1 51.2(9) 5_656 1_564 ?
O1 B1 K1 80.7(12) 3_576 1_564 ?
Ba1 B1 K1 133.6(3) 4_657 1_564 ?
Ba1 B1 K1 80.8(4) 4_656 1_564 ?
Ba1 B1 K1 76.57(16) 1_565 1_564 ?
Ba1 B1 K1 135.7(5) 2_665 1_564 ?

_refine_diff_density_max         1.766
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.343

