# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_222
_database_code_depnum_ccdc_archive 'CCDC 2356772'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Materials Science, Hebei University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Al B3 Ba F2 O6'
_chemical_formula_moiety         ?
_chemical_formula_weight         330.75
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1245(6)
_cell_length_b                   12.7080(10)
_cell_length_c                   7.6246(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.189(3)
_cell_angle_gamma                90
_cell_volume                     639.19(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      3.206
_cell_measurement_theta_max      27.5485
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.437
_exptl_crystal_F_000             600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            15684
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_theta_min         3.206
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1457
_reflns_number_gt                1445
_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       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+0.7707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         1457
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0113
_refine_ls_R_factor_gt           0.0110
_refine_ls_wR_factor_ref         0.0278
_refine_ls_wR_factor_gt          0.0277
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_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_
_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 -0.15914(2) 0.14249(2) 0.87733(2) 0.00965(4) Uani 1 1 d . . . . .
Al1 Al -0.04628(8) 0.09632(4) 0.38295(7) 0.00789(10) Uani 1 1 d . . . . .
B1 B 0.2955(3) 0.23551(16) 0.5266(3) 0.0105(4) Uani 1 1 d . . . . .
B2 B 0.5292(3) 0.39297(15) 0.6556(3) 0.0094(4) Uani 1 1 d . . . . .
B3 B 0.6407(3) 0.56044(16) 0.8284(3) 0.0109(4) Uani 1 1 d . . . . .
O1 O 0.11738(19) 0.21076(10) 0.39411(19) 0.0116(3) Uani 1 1 d . . . . .
O2 O 0.3522(2) 0.34022(10) 0.5523(2) 0.0136(3) Uani 1 1 d . . . . .
O3 O 0.7143(2) 0.35447(10) 0.69269(19) 0.0111(3) Uani 1 1 d . . . . .
O4 O 0.49269(19) 0.49536(10) 0.7083(2) 0.0140(3) Uani 1 1 d . . . . .
O5 O 0.83160(19) 0.52964(10) 0.91797(19) 0.0114(3) Uani 1 1 d . . . . .
O6 O 0.5740(2) 0.66074(10) 0.8511(2) 0.0144(3) Uani 1 1 d . . . . .
F1 F 0.02187(17) 0.03584(9) 0.20052(15) 0.0142(2) Uani 1 1 d . . . . .
F2 F -0.13429(18) 0.16314(9) 0.54769(16) 0.0157(2) Uani 1 1 d . . . . .


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 F2 2.5987(12) . ?
Ba1 F1 2.6234(11) 3_556 ?
Ba1 F1 2.6780(11) 1_556 ?
Ba1 O1 2.6805(13) 4_566 ?
Ba1 F2 2.7652(12) 4_566 ?
Ba1 O6 2.8166(13) 2_546 ?
Ba1 O3 2.8697(14) 4_466 ?
Ba1 O4 2.8979(13) 2_546 ?
Ba1 O3 3.0155(13) 1_455 ?
Ba1 B3 3.355(2) 2_546 ?
Ba1 B1 3.377(2) 4_566 ?
Ba1 Al1 3.4117(6) 4_566 ?
Al1 F1 1.8088(12) . ?
Al1 F2 1.8130(13) . ?
Al1 O1 1.8458(14) . ?
Al1 O3 1.8806(14) 4_465 ?
Al1 O5 1.8883(14) 4_465 ?
Al1 O5 1.8995(14) 2_646 ?
Al1 Al1 2.9538(10) 3_556 ?
B1 O1 1.327(2) . ?
B1 O2 1.383(2) . ?
B1 O6 1.408(2) 2_646 ?
B2 O3 1.333(2) . ?
B2 O2 1.382(2) . ?
B2 O4 1.415(2) . ?
B3 O5 1.329(2) . ?
B3 O4 1.381(2) . ?
B3 O6 1.394(2) . ?

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
F2 Ba1 F1 72.61(3) . 3_556 ?
F2 Ba1 F1 139.11(3) . 1_556 ?
F1 Ba1 F1 71.33(4) 3_556 1_556 ?
F2 Ba1 O1 70.04(4) . 4_566 ?
F1 Ba1 O1 106.36(4) 3_556 4_566 ?
F1 Ba1 O1 102.61(4) 1_556 4_566 ?
F2 Ba1 F2 110.39(2) . 4_566 ?
F1 Ba1 F2 156.16(4) 3_556 4_566 ?
F1 Ba1 F2 95.55(3) 1_556 4_566 ?
O1 Ba1 F2 55.98(4) 4_566 4_566 ?
F2 Ba1 O6 80.36(4) . 2_546 ?
F1 Ba1 O6 108.96(4) 3_556 2_546 ?
F1 Ba1 O6 129.70(4) 1_556 2_546 ?
O1 Ba1 O6 123.56(4) 4_566 2_546 ?
F2 Ba1 O6 94.76(4) 4_566 2_546 ?
F2 Ba1 O3 165.20(4) . 4_466 ?
F1 Ba1 O3 117.59(3) 3_556 4_466 ?
F1 Ba1 O3 55.27(3) 1_556 4_466 ?
O1 Ba1 O3 114.11(4) 4_566 4_466 ?
F2 Ba1 O3 65.10(3) 4_566 4_466 ?
O6 Ba1 O3 85.90(4) 2_546 4_466 ?
F2 Ba1 O4 101.35(4) . 2_546 ?
F1 Ba1 O4 74.68(4) 3_556 2_546 ?
F1 Ba1 O4 87.12(4) 1_556 2_546 ?
O1 Ba1 O4 170.08(4) 4_566 2_546 ?
F2 Ba1 O4 125.72(4) 4_566 2_546 ?
O6 Ba1 O4 48.25(4) 2_546 2_546 ?
O3 Ba1 O4 72.96(4) 4_466 2_546 ?
F2 Ba1 O3 64.90(4) . 1_455 ?
F1 Ba1 O3 137.51(4) 3_556 1_455 ?
F1 Ba1 O3 146.81(4) 1_556 1_455 ?
O1 Ba1 O3 59.04(4) 4_566 1_455 ?
F2 Ba1 O3 51.40(4) 4_566 1_455 ?
O6 Ba1 O3 65.09(4) 2_546 1_455 ?
O3 Ba1 O3 104.23(3) 4_466 1_455 ?
O4 Ba1 O3 113.33(4) 2_546 1_455 ?
F2 Ba1 B3 90.59(5) . 2_546 ?
F1 Ba1 B3 91.64(4) 3_556 2_546 ?
F1 Ba1 B3 108.97(4) 1_556 2_546 ?
O1 Ba1 B3 147.35(4) 4_566 2_546 ?
F2 Ba1 B3 111.72(4) 4_566 2_546 ?
O6 Ba1 B3 24.14(4) 2_546 2_546 ?
O3 Ba1 B3 78.84(4) 4_466 2_546 ?
O4 Ba1 B3 24.12(4) 2_546 2_546 ?
O3 Ba1 B3 89.23(4) 1_455 2_546 ?
F2 Ba1 B1 82.68(5) . 4_566 ?
F1 Ba1 B1 94.63(4) 3_556 4_566 ?
F1 Ba1 B1 81.66(4) 1_556 4_566 ?
O1 Ba1 B1 21.64(4) 4_566 4_566 ?
F2 Ba1 B1 63.16(4) 4_566 4_566 ?
O6 Ba1 B1 145.02(4) 2_546 4_566 ?
O3 Ba1 B1 106.05(4) 4_466 4_566 ?
O4 Ba1 B1 166.56(4) 2_546 4_566 ?
O3 Ba1 B1 80.03(4) 1_455 4_566 ?
B3 Ba1 B1 168.99(5) 2_546 4_566 ?
F2 Ba1 Al1 79.17(3) . 4_566 ?
F1 Ba1 Al1 137.48(3) 3_556 4_566 ?
F1 Ba1 Al1 116.84(3) 1_556 4_566 ?
O1 Ba1 Al1 32.55(3) 4_566 4_566 ?
F2 Ba1 Al1 32.01(3) 4_566 4_566 ?
O6 Ba1 Al1 96.60(3) 2_546 4_566 ?
O3 Ba1 Al1 97.09(3) 4_466 4_566 ?
O4 Ba1 Al1 143.12(3) 2_546 4_566 ?
O3 Ba1 Al1 33.31(3) 1_455 4_566 ?
B3 Ba1 Al1 120.19(4) 2_546 4_566 ?
B1 Ba1 Al1 50.03(4) 4_566 4_566 ?
F1 Al1 F2 174.49(6) . . ?
F1 Al1 O1 91.25(6) . . ?
F2 Al1 O1 88.67(6) . . ?
F1 Al1 O3 88.68(6) . 4_465 ?
F2 Al1 O3 85.89(6) . 4_465 ?
O1 Al1 O3 98.44(6) . 4_465 ?
F1 Al1 O5 91.17(6) . 4_465 ?
F2 Al1 O5 90.04(6) . 4_465 ?
O1 Al1 O5 168.00(6) . 4_465 ?
O3 Al1 O5 93.37(6) 4_465 4_465 ?
F1 Al1 O5 93.20(6) . 2_646 ?
F2 Al1 O5 92.30(6) . 2_646 ?
O1 Al1 O5 90.61(6) . 2_646 ?
O3 Al1 O5 170.71(6) 4_465 2_646 ?
O5 Al1 O5 77.51(6) 4_465 2_646 ?
F1 Al1 Al1 92.81(4) . 3_556 ?
F2 Al1 Al1 91.50(5) . 3_556 ?
O1 Al1 Al1 129.21(5) . 3_556 ?
O3 Al1 Al1 132.24(5) 4_465 3_556 ?
O5 Al1 Al1 38.89(4) 4_465 3_556 ?
O5 Al1 Al1 38.62(4) 2_646 3_556 ?
F1 Al1 Ba1 122.29(4) . 4_565 ?
F2 Al1 Ba1 53.95(4) . 4_565 ?
O1 Al1 Ba1 51.38(4) . 4_565 ?
O3 Al1 Ba1 61.70(4) 4_465 4_565 ?
O5 Al1 Ba1 135.03(5) 4_465 4_565 ?
O5 Al1 Ba1 123.98(4) 2_646 4_565 ?
Al1 Al1 Ba1 144.26(3) 3_556 4_565 ?
F1 Al1 Ba1 43.71(4) . 1_554 ?
F2 Al1 Ba1 130.99(4) . 1_554 ?
O1 Al1 Ba1 78.86(5) . 1_554 ?
O3 Al1 Ba1 50.40(4) 4_465 1_554 ?
O5 Al1 Ba1 110.71(4) 4_465 1_554 ?
O5 Al1 Ba1 134.46(5) 2_646 1_554 ?
Al1 Al1 Ba1 132.57(3) 3_556 1_554 ?
Ba1 Al1 Ba1 82.783(11) 4_565 1_554 ?
O1 B1 O2 118.70(17) . . ?
O1 B1 O6 123.14(17) . 2_646 ?
O2 B1 O6 118.09(16) . 2_646 ?
O1 B1 Ba1 48.13(9) . 4_565 ?
O2 B1 Ba1 78.33(10) . 4_565 ?
O6 B1 Ba1 147.40(13) 2_646 4_565 ?
O3 B2 O2 124.02(17) . . ?
O3 B2 O4 123.42(16) . . ?
O2 B2 O4 112.46(16) . . ?
O5 B3 O4 122.77(17) . . ?
O5 B3 O6 122.45(17) . . ?
O4 B3 O6 114.77(16) . . ?
O5 B3 Ba1 177.22(14) . 2_556 ?
O4 B3 Ba1 59.05(9) . 2_556 ?
O6 B3 Ba1 55.74(9) . 2_556 ?
B1 O1 Al1 128.87(12) . . ?
B1 O1 Ba1 110.23(11) . 4_565 ?
Al1 O1 Ba1 96.08(5) . 4_565 ?
B2 O2 B1 134.63(16) . . ?
B2 O3 Al1 125.32(12) . 4_666 ?
B2 O3 Ba1 114.58(11) . 4_665 ?
Al1 O3 Ba1 99.28(6) 4_666 4_665 ?
B2 O3 Ba1 121.64(11) . 1_655 ?
Al1 O3 Ba1 84.99(5) 4_666 1_655 ?
Ba1 O3 Ba1 105.66(4) 4_665 1_655 ?
B3 O4 B2 124.27(15) . . ?
B3 O4 Ba1 96.83(11) . 2_556 ?
B2 O4 Ba1 138.82(11) . 2_556 ?
B3 O5 Al1 127.85(12) . 4_666 ?
B3 O5 Al1 129.63(12) . 2_656 ?
Al1 O5 Al1 102.49(6) 4_666 2_656 ?
B3 O6 B1 121.88(15) . 2_656 ?
B3 O6 Ba1 100.12(11) . 2_556 ?
B1 O6 Ba1 137.85(11) 2_656 2_556 ?
Al1 F1 Ba1 140.56(6) . 3_556 ?
Al1 F1 Ba1 108.46(5) . 1_554 ?
Ba1 F1 Ba1 108.67(4) 3_556 1_554 ?
Al1 F2 Ba1 142.23(6) . . ?
Al1 F2 Ba1 94.04(5) . 4_565 ?
Ba1 F2 Ba1 121.93(4) . 4_565 ?

####################################################################### 
# 
# 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_cc112233_0m
_database_code_depnum_ccdc_archive 'CCDC 2356774'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Materials Science, Hebei University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V119 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Al2 B6 Ba F2 O12'
_chemical_formula_moiety         ?
_chemical_formula_weight         486.16
_chemical_melting_point          ?
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'
_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, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   7.0654(18)
_cell_length_b                   7.0654(18)
_cell_length_c                   37.529(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1622.5(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5926
_cell_measurement_theta_min      3.257
_cell_measurement_theta_max      30.7525
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            17663
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_theta_min         3.257
_diffrn_reflns_theta_max         32.281
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       54
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             644
_reflns_number_gt                471
_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       
'Bruker BIS V6.2.16/2021-10-22 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+4.4035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         644
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_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_
_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 0.583333 0.02168(17) Uani 1 6 d S T P . .
Al1 Al 0.666667 0.333333 0.69801(4) 0.0146(3) Uani 1 3 d S T P . .
B1 B 0.4966(6) 0.6087(6) 0.71292(9) 0.0187(6) Uani 1 1 d . . . . .
F1 F 0.666667 0.333333 0.65367(10) 0.0286(8) Uani 1 3 d S T P . .
O1 O 0.5505(4) 0.8269(4) 0.71260(7) 0.0238(5) Uani 1 1 d . . . . .
O2 O 0.6542(3) 0.5590(3) 0.71370(6) 0.0213(5) Uani 1 1 d . . . . .


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 F1 2.640(4) 16 ?
Ba1 F1 2.640(4) . ?
Ba1 O1 3.109(2) 28_545 ?
Ba1 O1 3.109(3) 29_455 ?
Ba1 O1 3.109(3) 30_665 ?
Ba1 O1 3.109(3) 25_666 ?
Ba1 O1 3.109(3) 27_546 ?
Ba1 O1 3.109(2) 26_456 ?
Ba1 O2 3.150(2) 28_545 ?
Ba1 O2 3.150(2) 30_665 ?
Ba1 O2 3.150(2) 29_455 ?
Ba1 O2 3.150(2) 27_546 ?
Al1 F1 1.664(4) . ?
Al1 O2 1.743(2) 3_665 ?
Al1 O2 1.743(2) . ?
Al1 O2 1.743(2) 2_655 ?
B1 O2 1.325(4) . ?
B1 O1 1.390(4) . ?
B1 O1 1.392(4) 3_565 ?

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
F1 Ba1 F1 180.0 16 . ?
F1 Ba1 O1 63.16(5) 16 28_545 ?
F1 Ba1 O1 116.83(5) . 28_545 ?
F1 Ba1 O1 63.17(5) 16 29_455 ?
F1 Ba1 O1 116.83(5) . 29_455 ?
O1 Ba1 O1 101.21(6) 28_545 29_455 ?
F1 Ba1 O1 63.17(5) 16 30_665 ?
F1 Ba1 O1 116.83(5) . 30_665 ?
O1 Ba1 O1 101.21(6) 28_545 30_665 ?
O1 Ba1 O1 101.21(6) 29_455 30_665 ?
F1 Ba1 O1 116.84(5) 16 25_666 ?
F1 Ba1 O1 63.16(5) . 25_666 ?
O1 Ba1 O1 68.88(9) 28_545 25_666 ?
O1 Ba1 O1 166.53(9) 29_455 25_666 ?
O1 Ba1 O1 89.95(9) 30_665 25_666 ?
F1 Ba1 O1 116.84(5) 16 27_546 ?
F1 Ba1 O1 63.16(5) . 27_546 ?
O1 Ba1 O1 89.95(9) 28_545 27_546 ?
O1 Ba1 O1 68.88(9) 29_455 27_546 ?
O1 Ba1 O1 166.53(9) 30_665 27_546 ?
O1 Ba1 O1 101.20(6) 25_666 27_546 ?
F1 Ba1 O1 116.84(5) 16 26_456 ?
F1 Ba1 O1 63.16(5) . 26_456 ?
O1 Ba1 O1 166.53(9) 28_545 26_456 ?
O1 Ba1 O1 89.95(9) 29_455 26_456 ?
O1 Ba1 O1 68.88(9) 30_665 26_456 ?
O1 Ba1 O1 101.20(6) 25_666 26_456 ?
O1 Ba1 O1 101.20(6) 27_546 26_456 ?
F1 Ba1 O2 64.37(4) 16 28_545 ?
F1 Ba1 O2 115.63(4) . 28_545 ?
O1 Ba1 O2 44.03(6) 28_545 28_545 ?
O1 Ba1 O2 62.47(6) 29_455 28_545 ?
O1 Ba1 O2 126.55(6) 30_665 28_545 ?
O1 Ba1 O2 104.79(6) 25_666 28_545 ?
O1 Ba1 O2 58.03(6) 27_546 28_545 ?
O1 Ba1 O2 149.32(6) 26_456 28_545 ?
F1 Ba1 O2 64.37(4) 16 30_665 ?
F1 Ba1 O2 115.63(4) . 30_665 ?
O1 Ba1 O2 62.47(6) 28_545 30_665 ?
O1 Ba1 O2 126.55(6) 29_455 30_665 ?
O1 Ba1 O2 44.03(6) 30_665 30_665 ?
O1 Ba1 O2 58.03(6) 25_666 30_665 ?
O1 Ba1 O2 149.32(6) 27_546 30_665 ?
O1 Ba1 O2 104.79(6) 26_456 30_665 ?
O2 Ba1 O2 102.67(5) 28_545 30_665 ?
F1 Ba1 O2 64.37(4) 16 29_455 ?
F1 Ba1 O2 115.63(4) . 29_455 ?
O1 Ba1 O2 126.55(6) 28_545 29_455 ?
O1 Ba1 O2 44.03(6) 29_455 29_455 ?
O1 Ba1 O2 62.47(6) 30_665 29_455 ?
O1 Ba1 O2 149.32(6) 25_666 29_455 ?
O1 Ba1 O2 104.79(6) 27_546 29_455 ?
O1 Ba1 O2 58.03(6) 26_456 29_455 ?
O2 Ba1 O2 102.67(5) 28_545 29_455 ?
O2 Ba1 O2 102.67(5) 30_665 29_455 ?
F1 Ba1 O2 115.63(4) 16 27_546 ?
F1 Ba1 O2 64.37(4) . 27_546 ?
O1 Ba1 O2 58.03(6) 28_545 27_546 ?
O1 Ba1 O2 104.79(6) 29_455 27_546 ?
O1 Ba1 O2 149.32(6) 30_665 27_546 ?
O1 Ba1 O2 62.46(6) 25_666 27_546 ?
O1 Ba1 O2 44.03(6) 27_546 27_546 ?
O1 Ba1 O2 126.54(6) 26_456 27_546 ?
O2 Ba1 O2 56.12(8) 28_545 27_546 ?
O2 Ba1 O2 106.07(8) 30_665 27_546 ?
O2 Ba1 O2 147.34(8) 29_455 27_546 ?
F1 Al1 O2 109.75(9) . 3_665 ?
F1 Al1 O2 109.75(9) . . ?
O2 Al1 O2 109.19(9) 3_665 . ?
F1 Al1 O2 109.75(9) . 2_655 ?
O2 Al1 O2 109.19(9) 3_665 2_655 ?
O2 Al1 O2 109.19(9) . 2_655 ?
O2 B1 O1 119.5(3) . . ?
O2 B1 O1 122.3(3) . 3_565 ?
O1 B1 O1 118.2(3) . 3_565 ?
Al1 F1 Ba1 180.0 . . ?
B1 O1 B1 121.8(3) . 2_665 ?
B1 O1 Ba1 95.29(19) . 25_666 ?
B1 O1 Ba1 134.4(2) 2_665 25_666 ?
B1 O2 Al1 132.0(2) . . ?
B1 O2 Ba1 95.0(2) . 25_666 ?
Al1 O2 Ba1 133.00(10) . 25_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 B1 O1 B1 -177.94(18) . . . 2_665 ?
O1 B1 O1 B1 1.7(6) 3_565 . . 2_665 ?
O2 B1 O1 Ba1 -25.8(3) . . . 25_666 ?
O1 B1 O1 Ba1 153.8(3) 3_565 . . 25_666 ?
O1 B1 O2 Al1 -151.8(2) . . . . ?
O1 B1 O2 Al1 28.6(5) 3_565 . . . ?
O1 B1 O2 Ba1 25.5(3) . . . 25_666 ?
O1 B1 O2 Ba1 -154.2(3) 3_565 . . 25_666 ?
F1 Al1 O2 B1 69.2(3) . . . . ?
O2 Al1 O2 B1 -170.4(3) 3_665 . . . ?
O2 Al1 O2 B1 -51.1(4) 2_655 . . . ?
F1 Al1 O2 Ba1 -107.07(13) . . . 25_666 ?
O2 Al1 O2 Ba1 13.3(2) 3_665 . . 25_666 ?
O2 Al1 O2 Ba1 132.59(4) 2_655 . . 25_666 ?

