# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2053035'
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Bi6 F11 Li O21 Se7'
_chemical_formula_weight         2770.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P31m '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   9.340(3)
_cell_length_b                   9.340(3)
_cell_length_c                   9.710(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     733.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2302
_cell_measurement_theta_min      3.2780
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    48.632
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6291
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.44
_reflns_number_total             1238
_reflns_number_gt                1199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0159P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_number_reflns         1238
_refine_ls_number_parameters     85
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.875
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi -0.75834(6) 0.0000 -0.32693(5) 0.01025(14) Uani 1 2 d S . .
Bi2 Bi -0.73861(7) 0.0000 0.10039(6) 0.01499(16) Uani 1 2 d S . .
Ba1 Ba -1.0000 -0.39456(10) -0.60707(10) 0.0119(2) Uani 1 2 d S . .
Se1 Se -0.38968(16) 0.0000 -0.10310(17) 0.0090(3) Uani 1 2 d S . .
Se2 Se -0.6667 -0.3333 -0.34640(19) 0.0098(4) Uani 1 3 d S . .
Se3 Se -0.6667 -0.3333 0.15805(19) 0.0086(4) Uani 1 3 d S . .
O1 O -0.8037(8) -0.5114(8) 0.2445(7) 0.0102(15) Uiso 1 1 d . . .
F1 F -1.0000 -0.2641(8) -0.3619(9) 0.015(2) Uani 1 2 d S . .
F2 F -0.8191(10) 0.0000 -0.5373(8) 0.015(2) Uani 1 2 d SU . .
O2 O -0.8237(9) -0.4965(9) -0.4290(7) 0.0140(16) Uani 1 1 d U . .
F3 F -1.0000 0.0000 0.0041(17) 0.035(5) Uani 1 6 d S . .
O3 O -0.1933(8) 0.1680(9) -0.0889(8) 0.0168(18) Uani 1 1 d . . .
O4 O -0.4768(11) 0.0000 0.0509(10) 0.017(3) Uani 1 2 d S . .
F4 F -1.1694(9) 0.0000 -0.7783(8) 0.0144(19) Uani 1 2 d S . .
F5 F -1.0000 0.0000 -0.2637(17) 0.027(4) Uani 1 6 d S . .
Li1 Li -1.0000 0.0000 -0.651(3) 0.001(8) Uiso 1 6 d S . .


_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
Bi1 F2 2.120(7) . ?
Bi1 F5 2.339(4) . ?
Bi1 O2 2.377(7) 4_565 ?
Bi1 O2 2.377(7) 3_445 ?
Bi1 F1 2.393(5) . ?
Bi1 F1 2.393(5) 2_465 ?
Bi1 Ba1 4.2140(16) . ?
Bi1 Ba1 4.2140(16) 2_465 ?
Bi2 O3 2.413(8) 4_455 ?
Bi2 O3 2.413(8) 3_455 ?
Bi2 O1 2.436(7) 4_565 ?
Bi2 O1 2.436(7) 3_445 ?
Bi2 F4 2.447(4) 3_346 ?
Bi2 F4 2.447(4) 2_466 ?
Bi2 O4 2.492(11) . ?
Bi2 F3 2.614(6) . ?
Bi2 Li1 3.44(2) 1_556 ?
Ba1 F1 2.675(9) . ?
Ba1 F4 2.681(8) 2_465 ?
Ba1 O1 2.812(7) 5_444 ?
Ba1 O1 2.812(7) 3_444 ?
Ba1 O2 2.859(7) . ?
Ba1 O2 2.859(7) 6_345 ?
Ba1 O1 2.937(7) 6_344 ?
Ba1 O1 2.937(7) 1_554 ?
Ba1 O2 3.203(7) 3_445 ?
Ba1 O2 3.203(7) 5_445 ?
Ba1 F2 3.266(2) . ?
Ba1 F2 3.266(2) 3_345 ?
Se1 O4 1.702(10) . ?
Se1 O3 1.722(7) . ?
Se1 O3 1.722(7) 5 ?
Se2 O2 1.698(7) 3_445 ?
Se2 O2 1.698(7) . ?
Se2 O2 1.698(7) 2_455 ?
Se2 Ba1 3.8270(18) 3_445 ?
Se2 Ba1 3.8270(18) 2_455 ?
Se3 O1 1.727(7) 3_445 ?
Se3 O1 1.727(7) . ?
Se3 O1 1.727(7) 2_455 ?
Se3 Ba1 3.6662(17) 3_446 ?
Se3 Ba1 3.6662(17) 1_556 ?
Se3 Ba1 3.6662(17) 2_456 ?
O1 Bi2 2.436(7) 2_455 ?
O1 Ba1 2.812(7) 2_456 ?
O1 Ba1 2.937(7) 1_556 ?
F1 Bi1 2.393(5) 3_345 ?
F2 Li1 2.02(2) . ?
F2 Ba1 3.266(2) 2_465 ?
O2 Bi1 2.377(7) 2_455 ?
O2 Ba1 3.203(7) 2_455 ?
F3 Bi2 2.614(6) 2_465 ?
F3 Bi2 2.614(6) 3_345 ?
O3 Bi2 2.413(8) 2_565 ?
F4 Li1 2.01(2) . ?
F4 Bi2 2.447(4) 3_344 ?
F4 Bi2 2.447(4) 2_464 ?
F4 Ba1 2.681(8) 3_345 ?
F5 Bi1 2.339(4) 3_345 ?
F5 Bi1 2.339(4) 2_465 ?
Li1 F4 2.01(2) 3_345 ?
Li1 F4 2.01(2) 2_465 ?
Li1 F2 2.02(2) 2_465 ?
Li1 F2 2.02(2) 3_345 ?
Li1 Bi2 3.44(2) 3_344 ?
Li1 Bi2 3.44(2) 2_464 ?
Li1 Bi2 3.44(2) 1_554 ?
Li1 Ba1 3.710(4) 2_465 ?
Li1 Ba1 3.710(4) 3_345 ?

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 Bi1 F5 89.7(5) . . ?
F2 Bi1 O2 77.4(3) . 4_565 ?
F5 Bi1 O2 140.2(2) . 4_565 ?
F2 Bi1 O2 77.4(3) . 3_445 ?
F5 Bi1 O2 140.2(2) . 3_445 ?
O2 Bi1 O2 73.7(4) 4_565 3_445 ?
F2 Bi1 F1 75.5(2) . . ?
F5 Bi1 F1 67.93(19) . . ?
O2 Bi1 F1 140.2(3) 4_565 . ?
O2 Bi1 F1 72.4(2) 3_445 . ?
F2 Bi1 F1 75.5(2) . 2_465 ?
F5 Bi1 F1 67.93(19) . 2_465 ?
O2 Bi1 F1 72.4(2) 4_565 2_465 ?
O2 Bi1 F1 140.2(3) 3_445 2_465 ?
F1 Bi1 F1 126.4(3) . 2_465 ?
F2 Bi1 Ba1 49.59(3) . . ?
F5 Bi1 Ba1 94.3(3) . . ?
O2 Bi1 Ba1 104.62(18) 4_565 . ?
O2 Bi1 Ba1 48.97(18) 3_445 . ?
F1 Bi1 Ba1 35.9(2) . . ?
F1 Bi1 Ba1 122.9(2) 2_465 . ?
F2 Bi1 Ba1 49.59(3) . 2_465 ?
F5 Bi1 Ba1 94.3(3) . 2_465 ?
O2 Bi1 Ba1 48.97(18) 4_565 2_465 ?
O2 Bi1 Ba1 104.62(18) 3_445 2_465 ?
F1 Bi1 Ba1 122.9(2) . 2_465 ?
F1 Bi1 Ba1 35.9(2) 2_465 2_465 ?
Ba1 Bi1 Ba1 98.47(4) . 2_465 ?
O3 Bi2 O3 80.8(3) 4_455 3_455 ?
O3 Bi2 O1 148.6(2) 4_455 4_565 ?
O3 Bi2 O1 90.5(2) 3_455 4_565 ?
O3 Bi2 O1 90.5(2) 4_455 3_445 ?
O3 Bi2 O1 148.6(2) 3_455 3_445 ?
O1 Bi2 O1 81.4(3) 4_565 3_445 ?
O3 Bi2 F4 137.5(2) 4_455 3_346 ?
O3 Bi2 F4 90.7(3) 3_455 3_346 ?
O1 Bi2 F4 72.1(2) 4_565 3_346 ?
O1 Bi2 F4 115.0(2) 3_445 3_346 ?
O3 Bi2 F4 90.7(3) 4_455 2_466 ?
O3 Bi2 F4 137.5(2) 3_455 2_466 ?
O1 Bi2 F4 115.0(2) 4_565 2_466 ?
O1 Bi2 F4 72.1(2) 3_445 2_466 ?
F4 Bi2 F4 68.1(4) 3_346 2_466 ?
O3 Bi2 O4 80.8(3) 4_455 . ?
O3 Bi2 O4 80.8(3) 3_455 . ?
O1 Bi2 O4 68.0(2) 4_565 . ?
O1 Bi2 O4 68.0(2) 3_445 . ?
F4 Bi2 O4 139.0(2) 3_346 . ?
F4 Bi2 O4 139.0(2) 2_466 . ?
O3 Bi2 F3 74.9(3) 4_455 . ?
O3 Bi2 F3 74.9(3) 3_455 . ?
O1 Bi2 F3 131.9(2) 4_565 . ?
O1 Bi2 F3 131.9(2) 3_445 . ?
F4 Bi2 F3 62.8(3) 3_346 . ?
F4 Bi2 F3 62.8(3) 2_466 . ?
O4 Bi2 F3 147.9(4) . . ?
O3 Bi2 Li1 123.0(3) 4_455 1_556 ?
O3 Bi2 Li1 123.0(3) 3_455 1_556 ?
O1 Bi2 Li1 87.0(3) 4_565 1_556 ?
O1 Bi2 Li1 87.0(3) 3_445 1_556 ?
F4 Bi2 Li1 35.1(2) 3_346 1_556 ?
F4 Bi2 Li1 35.1(2) 2_466 1_556 ?
O4 Bi2 Li1 146.4(4) . 1_556 ?
F3 Bi2 Li1 65.7(5) . 1_556 ?
F1 Ba1 F4 101.2(3) . 2_465 ?
F1 Ba1 O1 112.16(16) . 5_444 ?
F4 Ba1 O1 63.02(15) 2_465 5_444 ?
F1 Ba1 O1 112.16(16) . 3_444 ?
F4 Ba1 O1 63.02(15) 2_465 3_444 ?
O1 Ba1 O1 114.5(3) 5_444 3_444 ?
F1 Ba1 O2 75.2(2) . . ?
F4 Ba1 O2 149.56(14) 2_465 . ?
O1 Ba1 O2 146.8(2) 5_444 . ?
O1 Ba1 O2 89.89(19) 3_444 . ?
F1 Ba1 O2 75.2(2) . 6_345 ?
F4 Ba1 O2 149.56(14) 2_465 6_345 ?
O1 Ba1 O2 89.89(19) 5_444 6_345 ?
O1 Ba1 O2 146.8(2) 3_444 6_345 ?
O2 Ba1 O2 59.8(3) . 6_345 ?
F1 Ba1 O1 138.43(17) . 6_344 ?
F4 Ba1 O1 103.4(2) 2_465 6_344 ?
O1 Ba1 O1 54.0(3) 5_444 6_344 ?
O1 Ba1 O1 108.76(19) 3_444 6_344 ?
O2 Ba1 O1 98.14(19) . 6_344 ?
O2 Ba1 O1 66.58(19) 6_345 6_344 ?
F1 Ba1 O1 138.43(17) . 1_554 ?
F4 Ba1 O1 103.4(2) 2_465 1_554 ?
O1 Ba1 O1 108.76(19) 5_444 1_554 ?
O1 Ba1 O1 54.0(3) 3_444 1_554 ?
O2 Ba1 O1 66.58(19) . 1_554 ?
O2 Ba1 O1 98.14(19) 6_345 1_554 ?
O1 Ba1 O1 65.4(3) 6_344 1_554 ?
F1 Ba1 O2 56.41(13) . 3_445 ?
F4 Ba1 O2 102.10(16) 2_465 3_445 ?
O1 Ba1 O2 160.77(18) 5_444 3_445 ?
O1 Ba1 O2 63.51(19) 3_444 3_445 ?
O2 Ba1 O2 50.2(3) . 3_445 ?
O2 Ba1 O2 100.65(19) 6_345 3_445 ?
O1 Ba1 O2 145.14(19) 6_344 3_445 ?
O1 Ba1 O2 85.82(17) 1_554 3_445 ?
F1 Ba1 O2 56.41(13) . 5_445 ?
F4 Ba1 O2 102.10(16) 2_465 5_445 ?
O1 Ba1 O2 63.51(18) 5_444 5_445 ?
O1 Ba1 O2 160.77(18) 3_444 5_445 ?
O2 Ba1 O2 100.65(19) . 5_445 ?
O2 Ba1 O2 50.2(3) 6_345 5_445 ?
O1 Ba1 O2 85.82(17) 6_344 5_445 ?
O1 Ba1 O2 145.14(19) 1_554 5_445 ?
O2 Ba1 O2 111.5(3) 3_445 5_445 ?
F1 Ba1 F2 54.48(19) . . ?
F4 Ba1 F2 56.4(2) 2_465 . ?
O1 Ba1 F2 109.4(2) 5_444 . ?
O1 Ba1 F2 65.1(2) 3_444 . ?
O2 Ba1 F2 101.0(2) . . ?
O2 Ba1 F2 129.6(2) 6_345 . ?
O1 Ba1 F2 159.78(18) 6_344 . ?
O1 Ba1 F2 117.0(2) 1_554 . ?
O2 Ba1 F2 51.62(19) 3_445 . ?
O2 Ba1 F2 96.9(2) 5_445 . ?
F1 Ba1 F2 54.48(19) . 3_345 ?
F4 Ba1 F2 56.4(2) 2_465 3_345 ?
O1 Ba1 F2 65.1(2) 5_444 3_345 ?
O1 Ba1 F2 109.4(2) 3_444 3_345 ?
O2 Ba1 F2 129.6(2) . 3_345 ?
O2 Ba1 F2 101.0(2) 6_345 3_345 ?
O1 Ba1 F2 117.0(2) 6_344 3_345 ?
O1 Ba1 F2 159.78(18) 1_554 3_345 ?
O2 Ba1 F2 96.9(2) 3_445 3_345 ?
O2 Ba1 F2 51.62(19) 5_445 3_345 ?
F2 Ba1 F2 53.2(3) . 3_345 ?
O4 Se1 O3 102.8(3) . . ?
O4 Se1 O3 102.8(3) . 5 ?
O3 Se1 O3 104.2(5) . 5 ?
O2 Se2 O2 99.5(3) 3_445 . ?
O2 Se2 O2 99.5(3) 3_445 2_455 ?
O2 Se2 O2 99.5(3) . 2_455 ?
O2 Se2 Ba1 56.0(3) 3_445 . ?
O2 Se2 Ba1 44.0(2) . . ?
O2 Se2 Ba1 110.0(2) 2_455 . ?
O2 Se2 Ba1 44.0(2) 3_445 3_445 ?
O2 Se2 Ba1 110.0(2) . 3_445 ?
O2 Se2 Ba1 56.0(3) 2_455 3_445 ?
Ba1 Se2 Ba1 81.02(4) . 3_445 ?
O2 Se2 Ba1 110.0(2) 3_445 2_455 ?
O2 Se2 Ba1 56.0(3) . 2_455 ?
O2 Se2 Ba1 44.0(3) 2_455 2_455 ?
Ba1 Se2 Ba1 81.02(4) . 2_455 ?
Ba1 Se2 Ba1 81.02(4) 3_445 2_455 ?
O1 Se3 O1 98.4(3) 3_445 . ?
O1 Se3 O1 98.4(3) 3_445 2_455 ?
O1 Se3 O1 98.4(3) . 2_455 ?
O1 Se3 Ba1 52.0(2) 3_445 3_446 ?
O1 Se3 Ba1 112.4(2) . 3_446 ?
O1 Se3 Ba1 47.7(2) 2_455 3_446 ?
O1 Se3 Ba1 47.7(2) 3_445 1_556 ?
O1 Se3 Ba1 52.0(2) . 1_556 ?
O1 Se3 Ba1 112.4(2) 2_455 1_556 ?
Ba1 Se3 Ba1 85.39(4) 3_446 1_556 ?
O1 Se3 Ba1 112.4(2) 3_445 2_456 ?
O1 Se3 Ba1 47.7(2) . 2_456 ?
O1 Se3 Ba1 52.0(2) 2_455 2_456 ?
Ba1 Se3 Ba1 85.39(4) 3_446 2_456 ?
Ba1 Se3 Ba1 85.39(4) 1_556 2_456 ?
Se3 O1 Bi2 115.6(3) . 2_455 ?
Se3 O1 Ba1 105.3(3) . 2_456 ?
Bi2 O1 Ba1 110.4(3) 2_455 2_456 ?
Se3 O1 Ba1 100.4(3) . 1_556 ?
Bi2 O1 Ba1 105.5(2) 2_455 1_556 ?
Ba1 O1 Ba1 119.7(2) 2_456 1_556 ?
Bi1 F1 Bi1 109.6(3) . 3_345 ?
Bi1 F1 Ba1 112.4(2) . . ?
Bi1 F1 Ba1 112.4(2) 3_345 . ?
Li1 F2 Bi1 138.6(9) . . ?
Li1 F2 Ba1 85.8(2) . 2_465 ?
Bi1 F2 Ba1 100.80(13) . 2_465 ?
Li1 F2 Ba1 85.8(2) . . ?
Bi1 F2 Ba1 100.80(13) . . ?
Ba1 F2 Ba1 155.4(3) 2_465 . ?
Se2 O2 Bi1 124.7(4) . 2_455 ?
Se2 O2 Ba1 111.7(3) . . ?
Bi1 O2 Ba1 112.1(3) 2_455 . ?
Se2 O2 Ba1 98.0(3) . 2_455 ?
Bi1 O2 Ba1 97.0(2) 2_455 2_455 ?
Ba1 O2 Ba1 110.1(2) . 2_455 ?
Bi2 F3 Bi2 108.0(4) 2_465 . ?
Bi2 F3 Bi2 108.0(4) 2_465 3_345 ?
Bi2 F3 Bi2 108.0(4) . 3_345 ?
Se1 O3 Bi2 130.8(4) . 2_565 ?
Se1 O4 Bi2 129.7(5) . . ?
Li1 F4 Bi2 100.4(4) . 3_344 ?
Li1 F4 Bi2 100.4(4) . 2_464 ?
Bi2 F4 Bi2 119.5(3) 3_344 2_464 ?
Li1 F4 Ba1 103.6(8) . 3_345 ?
Bi2 F4 Ba1 114.47(19) 3_344 3_345 ?
Bi2 F4 Ba1 114.47(19) 2_464 3_345 ?
Bi1 F5 Bi1 113.4(3) 3_345 2_465 ?
Bi1 F5 Bi1 113.4(3) 3_345 . ?
Bi1 F5 Bi1 113.4(3) 2_465 . ?
F4 Li1 F4 86.0(11) 3_345 . ?
F4 Li1 F4 86.0(11) 3_345 2_465 ?
F4 Li1 F4 86.0(11) . 2_465 ?
F4 Li1 F2 90.4(2) 3_345 2_465 ?
F4 Li1 F2 90.4(2) . 2_465 ?
F4 Li1 F2 175.0(15) 2_465 2_465 ?
F4 Li1 F2 90.4(2) 3_345 . ?
F4 Li1 F2 175.0(15) . . ?
F4 Li1 F2 90.4(2) 2_465 . ?
F2 Li1 F2 93.0(11) 2_465 . ?
F4 Li1 F2 175.0(15) 3_345 3_345 ?
F4 Li1 F2 90.4(2) . 3_345 ?
F4 Li1 F2 90.4(2) 2_465 3_345 ?
F2 Li1 F2 93.0(11) 2_465 3_345 ?
F2 Li1 F2 93.0(11) . 3_345 ?
F4 Li1 Bi2 97.2(11) 3_345 3_344 ?
F4 Li1 Bi2 44.5(5) . 3_344 ?
F4 Li1 Bi2 44.5(5) 2_465 3_344 ?
F2 Li1 Bi2 133.0(4) 2_465 3_344 ?
F2 Li1 Bi2 133.0(4) . 3_344 ?
F2 Li1 Bi2 77.8(5) 3_345 3_344 ?
F4 Li1 Bi2 44.5(5) 3_345 2_464 ?
F4 Li1 Bi2 44.5(5) . 2_464 ?
F4 Li1 Bi2 97.2(11) 2_465 2_464 ?
F2 Li1 Bi2 77.8(5) 2_465 2_464 ?
F2 Li1 Bi2 133.0(4) . 2_464 ?
F2 Li1 Bi2 133.0(4) 3_345 2_464 ?
Bi2 Li1 Bi2 76.0(6) 3_344 2_464 ?
F4 Li1 Bi2 44.5(5) 3_345 1_554 ?
F4 Li1 Bi2 97.2(11) . 1_554 ?
F4 Li1 Bi2 44.5(5) 2_465 1_554 ?
F2 Li1 Bi2 133.0(4) 2_465 1_554 ?
F2 Li1 Bi2 77.8(5) . 1_554 ?
F2 Li1 Bi2 133.0(4) 3_345 1_554 ?
Bi2 Li1 Bi2 76.0(6) 3_344 1_554 ?
Bi2 Li1 Bi2 76.0(6) 2_464 1_554 ?
F4 Li1 Ba1 44.6(3) 3_345 2_465 ?
F4 Li1 Ba1 117.5(5) . 2_465 ?
F4 Li1 Ba1 117.5(5) 2_465 2_465 ?
F2 Li1 Ba1 61.42(14) 2_465 2_465 ?
F2 Li1 Ba1 61.42(14) . 2_465 ?
F2 Li1 Ba1 140.3(13) 3_345 2_465 ?
Bi2 Li1 Ba1 141.8(9) 3_344 2_465 ?
Bi2 Li1 Ba1 74.2(2) 2_464 2_465 ?
Bi2 Li1 Ba1 74.2(2) 1_554 2_465 ?
F4 Li1 Ba1 117.5(5) 3_345 3_345 ?
F4 Li1 Ba1 44.6(3) . 3_345 ?
F4 Li1 Ba1 117.5(5) 2_465 3_345 ?
F2 Li1 Ba1 61.42(14) 2_465 3_345 ?
F2 Li1 Ba1 140.3(13) . 3_345 ?
F2 Li1 Ba1 61.42(14) 3_345 3_345 ?
Bi2 Li1 Ba1 74.2(2) 3_344 3_345 ?
Bi2 Li1 Ba1 74.2(2) 2_464 3_345 ?
Bi2 Li1 Ba1 141.8(9) 1_554 3_345 ?
Ba1 Li1 Ba1 118.71(19) 2_465 3_345 ?
F4 Li1 Ba1 117.5(5) 3_345 . ?
F4 Li1 Ba1 117.5(5) . . ?
F4 Li1 Ba1 44.6(3) 2_465 . ?
F2 Li1 Ba1 140.3(13) 2_465 . ?
F2 Li1 Ba1 61.42(14) . . ?
F2 Li1 Ba1 61.42(14) 3_345 . ?
Bi2 Li1 Ba1 74.2(2) 3_344 . ?
Bi2 Li1 Ba1 141.8(9) 2_464 . ?
Bi2 Li1 Ba1 74.2(2) 1_554 . ?
Ba1 Li1 Ba1 118.71(19) 2_465 . ?
Ba1 Li1 Ba1 118.7(2) 3_345 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.372
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2053036'
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Bi6.50 F10.50 O21.50 Se7'
_chemical_formula_weight         2866.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'

_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'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   9.479(3)
_cell_length_b                   9.479(3)
_cell_length_c                   9.566(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     744.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1922
_cell_measurement_theta_min      2.4810
_cell_measurement_theta_max      27.4045

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    6.395
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    50.867
_shelx_estimated_absorpt_T_min   0.6679
_shelx_estimated_absorpt_T_max   1.0000
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3973
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_full        24.975
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             969
_reflns_number_gt                934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.977

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0126P)²+5.1372P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00165(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         969
_refine_ls_number_parameters     95
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.127
_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
Bi1 Bi 0.24573(14) 1.000000 0.27295(13) 0.0141(4) Uani 1 2 d S T P . .
Bi2 Bi 0.26128(19) 1.000000 -0.15876(15) 0.0284(5) Uani 1 2 d S T P . .
Ba1 Ba 0.5871(2) 1.000000 0.5520(3) 0.0160(5) Uani 1 2 d S T P . .
Se1 Se 0.333333 0.666667 0.2677(5) 0.0161(10) Uani 1 3 d S T P . .
Se2 Se 0.333333 0.666667 -0.2115(5) 0.0107(9) Uani 1 3 d S T P . .
Se3 Se 0.6170(4) 1.000000 0.0467(4) 0.0117(7) Uani 1 2 d S T P . .
F1 F 0.000000 1.000000 0.215(5) 0.039(12) Uani 1 6 d S T P . .
O2 O 0.2888(19) 0.7962(19) -0.2984(17) 0.013(4) Uani 1 1 d . U . . .
O1 O 0.8096(19) 1.163(2) 0.0321(19) 0.020(4) Uani 1 1 d . . . . .
O3 O 0.532(3) 1.000000 -0.104(3) 0.028(7) Uani 1 2 d S T P . .
O4 O 0.339(2) 0.826(2) 0.353(2) 0.029(5) Uani 1 1 d . U . . .
F2 F 0.000000 0.748(2) 0.325(3) 0.030(6) Uani 1 2 d S T P . .
O5 O 0.000000 1.000000 -0.060(6) 0.053(16) Uani 0.5 6 d S T P . .
F5 F 0.000000 1.000000 -0.060(6) 0.053(16) Uani 0.5 6 d S T P . .
Bi3 Bi 0.000000 1.042(2) -0.410(2) 0.109(11) Uani 0.1667 2 d S T P . .
F3 F 0.000000 0.830(3) -0.286(3) 0.050(8) Uani 1 2 d S T P . .
F4 F 0.236(2) 1.000000 0.491(2) 0.041(7) Uani 1 2 d S T 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
Bi1 F4 2.09(2) . ?
Bi1 O4 2.358(18) . ?
Bi1 O4 2.358(18) 5_675 ?
Bi1 F1 2.394(12) . ?
Bi1 F2 2.411(12) . ?
Bi1 F2 2.411(12) 2_675 ?
Bi1 Bi3 3.60(2) 3_466 ?
Bi1 Ba1 4.195(3) . ?
Bi2 O1 2.404(17) 3_575 ?
Bi2 O1 2.404(17) 4_455 ?
Bi2 O2 2.467(16) . ?
Bi2 O2 2.467(16) 5_675 ?
Bi2 F3 2.494(13) . ?
Bi2 F3 2.494(13) 2_675 ?
Bi2 O3 2.62(3) . ?
Bi2 O5 2.65(2) . ?
Bi2 Bi3 3.180(18) 3_465 ?
Bi2 Bi3 3.614(19) 2_675 ?
Bi2 Bi3 3.614(19) . ?
Ba1 F2 2.65(2) 3_565 ?
Ba1 F3 2.77(2) 3_566 ?
Ba1 O4 2.827(18) 5_675 ?
Ba1 O4 2.827(19) . ?
Ba1 O2 2.836(16) 4_566 ?
Ba1 O2 2.836(16) 3_566 ?
Ba1 O2 2.884(16) 5_676 ?
Ba1 O2 2.884(16) 1_556 ?
Ba1 Se2 3.646(3) 1_556 ?
Ba1 Se2 3.646(3) 4_566 ?
Ba1 Bi3 3.749(10) 1_656 ?
Ba1 Bi3 3.749(10) 2_776 ?
Se1 O4 1.693(18) . ?
Se1 O4 1.693(18) 2_665 ?
Se1 O4 1.693(18) 3_565 ?
Se2 O2 1.702(15) . ?
Se2 O2 1.702(15) 2_665 ?
Se2 O2 1.702(15) 3_565 ?
Se3 O3 1.65(3) . ?
Se3 O1 1.709(16) . ?
Se3 O1 1.709(16) 5_675 ?
Bi3 Bi3 0.69(4) 2_675 ?
Bi3 Bi3 0.69(4) 3_465 ?
Bi3 F3 1.88(3) 2_675 ?
Bi3 F3 1.88(3) 3_465 ?
Bi3 F4 2.07(3) 2_674 ?
Bi3 F3 2.34(3) . ?
Bi3 F4 2.63(2) 3_464 ?
Bi3 F4 2.63(2) 1_554 ?

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
F4 Bi1 O4 73.0(7) . . ?
F4 Bi1 O4 73.0(7) . 5_675 ?
O4 Bi1 O4 74.7(9) . 5_675 ?
F4 Bi1 F1 100.7(14) . . ?
O4 Bi1 F1 141.3(6) . . ?
O4 Bi1 F1 141.3(6) 5_675 . ?
F4 Bi1 F2 76.7(7) . . ?
O4 Bi1 F2 75.8(6) . . ?
O4 Bi1 F2 142.6(7) 5_675 . ?
F1 Bi1 F2 65.8(6) . . ?
F4 Bi1 F2 76.7(7) . 2_675 ?
O4 Bi1 F2 142.6(7) . 2_675 ?
O4 Bi1 F2 75.8(6) 5_675 2_675 ?
F1 Bi1 F2 65.8(6) . 2_675 ?
F2 Bi1 F2 118.0(9) . 2_675 ?
F4 Bi1 Bi3 29.9(7) . 3_466 ?
O4 Bi1 Bi3 96.6(6) . 3_466 ?
O4 Bi1 Bi3 96.6(6) 5_675 3_466 ?
F1 Bi1 Bi3 70.8(12) . 3_466 ?
F2 Bi1 Bi3 64.6(6) . 3_466 ?
F2 Bi1 Bi3 64.6(6) 2_675 3_466 ?
F4 Bi1 Ba1 53.1(7) . . ?
O4 Bi1 Ba1 39.9(5) . . ?
O4 Bi1 Ba1 39.9(5) 5_675 . ?
F1 Bi1 Ba1 153.8(12) . . ?
F2 Bi1 Ba1 103.4(5) . . ?
F2 Bi1 Ba1 103.4(5) 2_675 . ?
Bi3 Bi1 Ba1 83.0(3) 3_466 . ?
O1 Bi2 O1 81.1(8) 3_575 4_455 ?
O1 Bi2 O2 149.1(6) 3_575 . ?
O1 Bi2 O2 88.6(5) 4_455 . ?
O1 Bi2 O2 88.6(5) 3_575 5_675 ?
O1 Bi2 O2 149.1(6) 4_455 5_675 ?
O2 Bi2 O2 85.4(7) . 5_675 ?
O1 Bi2 F3 136.6(6) 3_575 . ?
O1 Bi2 F3 89.8(7) 4_455 . ?
O2 Bi2 F3 71.9(6) . . ?
O2 Bi2 F3 116.7(7) 5_675 . ?
O1 Bi2 F3 89.8(7) 3_575 2_675 ?
O1 Bi2 F3 136.6(6) 4_455 2_675 ?
O2 Bi2 F3 116.7(7) . 2_675 ?
O2 Bi2 F3 71.9(6) 5_675 2_675 ?
F3 Bi2 F3 68.2(12) . 2_675 ?
O1 Bi2 O3 81.9(6) 3_575 . ?
O1 Bi2 O3 81.9(6) 4_455 . ?
O2 Bi2 O3 67.8(5) . . ?
O2 Bi2 O3 67.8(5) 5_675 . ?
F3 Bi2 O3 138.9(6) . . ?
F3 Bi2 O3 138.9(6) 2_675 . ?
O1 Bi2 O5 73.6(10) 3_575 . ?
O1 Bi2 O5 73.6(10) 4_455 . ?
O2 Bi2 O5 131.1(6) . . ?
O2 Bi2 O5 131.1(6) 5_675 . ?
F3 Bi2 O5 63.2(11) . . ?
F3 Bi2 O5 63.2(11) 2_675 . ?
O3 Bi2 O5 147.5(14) . . ?
O1 Bi2 Bi3 124.5(5) 3_575 3_465 ?
O1 Bi2 Bi3 124.5(5) 4_455 3_465 ?
O2 Bi2 Bi3 85.2(5) . 3_465 ?
O2 Bi2 Bi3 85.2(5) 5_675 3_465 ?
F3 Bi2 Bi3 36.3(6) . 3_465 ?
F3 Bi2 Bi3 36.3(6) 2_675 3_465 ?
O3 Bi2 Bi3 142.4(8) . 3_465 ?
O5 Bi2 Bi3 70.0(13) . 3_465 ?
O1 Bi2 Bi3 123.9(5) 3_575 2_675 ?
O1 Bi2 Bi3 115.8(5) 4_455 2_675 ?
O2 Bi2 Bi3 86.7(4) . 2_675 ?
O2 Bi2 Bi3 94.1(4) 5_675 2_675 ?
F3 Bi2 Bi3 29.2(7) . 2_675 ?
F3 Bi2 Bi3 40.0(6) 2_675 2_675 ?
O3 Bi2 Bi3 149.2(6) . 2_675 ?
O5 Bi2 Bi3 63.0(13) . 2_675 ?
Bi3 Bi2 Bi3 9.0(5) 3_465 2_675 ?
O1 Bi2 Bi3 115.8(5) 3_575 . ?
O1 Bi2 Bi3 123.9(5) 4_455 . ?
O2 Bi2 Bi3 94.1(4) . . ?
O2 Bi2 Bi3 86.7(4) 5_675 . ?
F3 Bi2 Bi3 40.0(6) . . ?
F3 Bi2 Bi3 29.2(7) 2_675 . ?
O3 Bi2 Bi3 149.2(6) . . ?
O5 Bi2 Bi3 63.0(13) . . ?
Bi3 Bi2 Bi3 9.0(5) 3_465 . ?
Bi3 Bi2 Bi3 10.9(6) 2_675 . ?
F2 Ba1 F3 88.8(8) 3_565 3_566 ?
F2 Ba1 O4 76.2(6) 3_565 5_675 ?
F3 Ba1 O4 145.5(4) 3_566 5_675 ?
F2 Ba1 O4 76.2(6) 3_565 . ?
F3 Ba1 O4 145.5(4) 3_566 . ?
O4 Ba1 O4 60.8(8) 5_675 . ?
F2 Ba1 O2 106.7(4) 3_565 4_566 ?
F3 Ba1 O2 62.5(4) 3_566 4_566 ?
O4 Ba1 O2 91.9(5) 5_675 4_566 ?
O4 Ba1 O2 151.5(5) . 4_566 ?
F2 Ba1 O2 106.7(4) 3_565 3_566 ?
F3 Ba1 O2 62.5(4) 3_566 3_566 ?
O4 Ba1 O2 151.5(5) 5_675 3_566 ?
O4 Ba1 O2 91.9(5) . 3_566 ?
O2 Ba1 O2 113.4(7) 4_566 3_566 ?
F2 Ba1 O2 141.1(4) 3_565 5_676 ?
F3 Ba1 O2 104.9(6) 3_566 5_676 ?
O4 Ba1 O2 72.1(6) 5_675 5_676 ?
O4 Ba1 O2 106.2(5) . 5_676 ?
O2 Ba1 O2 53.4(6) 4_566 5_676 ?
O2 Ba1 O2 112.0(5) 3_566 5_676 ?
F2 Ba1 O2 141.1(4) 3_565 1_556 ?
F3 Ba1 O2 104.9(6) 3_566 1_556 ?
O4 Ba1 O2 106.2(5) 5_675 1_556 ?
O4 Ba1 O2 72.1(6) . 1_556 ?
O2 Ba1 O2 112.0(5) 4_566 1_556 ?
O2 Ba1 O2 53.4(6) 3_566 1_556 ?
O2 Ba1 O2 70.9(6) 5_676 1_556 ?
F2 Ba1 Se2 129.63(12) 3_565 1_556 ?
F3 Ba1 Se2 80.8(4) 3_566 1_556 ?
O4 Ba1 Se2 132.5(4) 5_675 1_556 ?
O4 Ba1 Se2 85.2(4) . 1_556 ?
O2 Ba1 Se2 111.3(3) 4_566 1_556 ?
O2 Ba1 Se2 26.9(3) 3_566 1_556 ?
O2 Ba1 Se2 88.9(3) 5_676 1_556 ?
O2 Ba1 Se2 27.1(3) 1_556 1_556 ?
F2 Ba1 Se2 129.63(12) 3_565 4_566 ?
F3 Ba1 Se2 80.8(4) 3_566 4_566 ?
O4 Ba1 Se2 85.2(4) 5_675 4_566 ?
O4 Ba1 Se2 132.5(4) . 4_566 ?
O2 Ba1 Se2 26.9(3) 4_566 4_566 ?
O2 Ba1 Se2 111.3(3) 3_566 4_566 ?
O2 Ba1 Se2 27.1(3) 5_676 4_566 ?
O2 Ba1 Se2 88.9(3) 1_556 4_566 ?
Se2 Ba1 Se2 97.29(11) 1_556 4_566 ?
F2 Ba1 Bi3 60.5(6) 3_565 1_656 ?
F3 Ba1 Bi3 28.9(6) 3_566 1_656 ?
O4 Ba1 Bi3 123.6(5) 5_675 1_656 ?
O4 Ba1 Bi3 130.3(5) . 1_656 ?
O2 Ba1 Bi3 70.1(4) 4_566 1_656 ?
O2 Ba1 Bi3 79.2(4) 3_566 1_656 ?
O2 Ba1 Bi3 122.6(4) 5_676 1_656 ?
O2 Ba1 Bi3 130.2(5) 1_556 1_656 ?
Se2 Ba1 Bi3 103.5(3) 1_556 1_656 ?
Se2 Ba1 Bi3 95.5(3) 4_566 1_656 ?
F2 Ba1 Bi3 60.5(6) 3_565 2_776 ?
F3 Ba1 Bi3 28.9(6) 3_566 2_776 ?
O4 Ba1 Bi3 130.3(5) 5_675 2_776 ?
O4 Ba1 Bi3 123.6(5) . 2_776 ?
O2 Ba1 Bi3 79.2(5) 4_566 2_776 ?
O2 Ba1 Bi3 70.1(4) 3_566 2_776 ?
O2 Ba1 Bi3 130.2(5) 5_676 2_776 ?
O2 Ba1 Bi3 122.6(4) 1_556 2_776 ?
Se2 Ba1 Bi3 95.5(3) 1_556 2_776 ?
Se2 Ba1 Bi3 103.5(3) 4_566 2_776 ?
Bi3 Ba1 Bi3 10.5(6) 1_656 2_776 ?
O4 Se1 O4 98.6(9) . 2_665 ?
O4 Se1 O4 98.6(9) . 3_565 ?
O4 Se1 O4 98.6(9) 2_665 3_565 ?
O2 Se2 O2 98.2(7) . 2_665 ?
O2 Se2 O2 98.2(7) . 3_565 ?
O2 Se2 O2 98.2(7) 2_665 3_565 ?
O2 Se2 Ba1 49.0(6) . 2_664 ?
O2 Se2 Ba1 50.6(5) 2_665 2_664 ?
O2 Se2 Ba1 112.4(6) 3_565 2_664 ?
O2 Se2 Ba1 50.6(5) . 1_554 ?
O2 Se2 Ba1 112.4(6) 2_665 1_554 ?
O2 Se2 Ba1 49.0(6) 3_565 1_554 ?
Ba1 Se2 Ba1 85.53(9) 2_664 1_554 ?
O2 Se2 Ba1 112.4(6) . 3_564 ?
O2 Se2 Ba1 49.0(6) 2_665 3_564 ?
O2 Se2 Ba1 50.6(5) 3_565 3_564 ?
Ba1 Se2 Ba1 85.53(9) 2_664 3_564 ?
Ba1 Se2 Ba1 85.53(9) 1_554 3_564 ?
O3 Se3 O1 103.4(8) . . ?
O3 Se3 O1 103.4(8) . 5_675 ?
O1 Se3 O1 103.1(12) . 5_675 ?
Bi1 F1 Bi1 114.9(9) . 3_465 ?
Bi1 F1 Bi1 114.9(9) . 2_675 ?
Bi1 F1 Bi1 114.9(9) 3_465 2_675 ?
Se2 O2 Bi2 117.5(8) . . ?
Se2 O2 Ba1 104.1(7) . 2_664 ?
Bi2 O2 Ba1 112.2(6) . 2_664 ?
Se2 O2 Ba1 102.2(7) . 1_554 ?
Bi2 O2 Ba1 101.3(5) . 1_554 ?
Ba1 O2 Ba1 119.9(6) 2_664 1_554 ?
Se3 O1 Bi2 131.9(9) . 2_775 ?
Se3 O3 Bi2 130.9(14) . . ?
Se1 O4 Bi1 127.7(10) . . ?
Se1 O4 Ba1 119.5(9) . . ?
Bi1 O4 Ba1 107.7(7) . . ?
Bi1 F2 Bi1 113.6(8) 3_465 . ?
Bi1 F2 Ba1 117.5(6) 3_465 2_665 ?
Bi1 F2 Ba1 117.5(6) . 2_665 ?
Bi2 O5 Bi2 108.0(13) . 3_465 ?
Bi2 O5 Bi2 108.0(13) . 2_675 ?
Bi2 O5 Bi2 108.0(13) 3_465 2_675 ?
Bi3 Bi3 Bi3 59.999(6) 2_675 3_465 ?
Bi3 Bi3 F3 124.1(9) 2_675 2_675 ?
Bi3 Bi3 F3 79.5(6) 3_465 2_675 ?
Bi3 Bi3 F3 79.5(6) 2_675 3_465 ?
Bi3 Bi3 F3 124.1(9) 3_465 3_465 ?
F3 Bi3 F3 96.0(15) 2_675 3_465 ?
Bi3 Bi3 F4 140.4(5) 2_675 2_674 ?
Bi3 Bi3 F4 140.4(5) 3_465 2_674 ?
F3 Bi3 F4 95.4(11) 2_675 2_674 ?
F3 Bi3 F4 95.4(11) 3_465 2_674 ?
Bi3 Bi3 F3 41.8(5) 2_675 . ?
Bi3 Bi3 F3 41.8(5) 3_465 . ?
F3 Bi3 F3 82.3(12) 2_675 . ?
F3 Bi3 F3 82.3(12) 3_465 . ?
F4 Bi3 F3 176.5(13) 2_674 . ?
Bi3 Bi3 F4 30.0(6) 2_675 3_464 ?
Bi3 Bi3 F4 82.5(4) 3_465 3_464 ?
F3 Bi3 F4 154.0(14) 2_675 3_464 ?
F3 Bi3 F4 78.8(6) 3_465 3_464 ?
F4 Bi3 F4 110.4(10) 2_674 3_464 ?
F3 Bi3 F4 71.8(7) . 3_464 ?
Bi3 Bi3 F4 82.5(4) 2_675 1_554 ?
Bi3 Bi3 F4 30.0(6) 3_465 1_554 ?
F3 Bi3 F4 78.8(6) 2_675 1_554 ?
F3 Bi3 F4 154.0(14) 3_465 1_554 ?
F4 Bi3 F4 110.4(10) 2_674 1_554 ?
F3 Bi3 F4 71.8(7) . 1_554 ?
F4 Bi3 F4 94.7(8) 3_464 1_554 ?
Bi3 Bi3 Bi2 124.5(3) 2_675 2_675 ?
Bi3 Bi3 Bi2 124.5(3) 3_465 2_675 ?
F3 Bi3 Bi2 51.6(6) 2_675 2_675 ?
F3 Bi3 Bi2 51.6(6) 3_465 2_675 ?
F4 Bi3 Bi2 76.3(9) 2_674 2_675 ?
F3 Bi3 Bi2 100.2(9) . 2_675 ?
F4 Bi3 Bi2 130.3(5) 3_464 2_675 ?
F4 Bi3 Bi2 130.3(5) 1_554 2_675 ?
Bi3 Bi3 Bi1 117.8(2) 2_675 2_674 ?
Bi3 Bi3 Bi1 117.8(2) 3_465 2_674 ?
F3 Bi3 Bi1 114.6(11) 2_675 2_674 ?
F3 Bi3 Bi1 114.6(11) 3_465 2_674 ?
F4 Bi3 Bi1 30.3(8) 2_674 2_674 ?
F3 Bi3 Bi1 153.1(9) . 2_674 ?
F4 Bi3 Bi1 90.4(7) 3_464 2_674 ?
F4 Bi3 Bi1 90.4(7) 1_554 2_674 ?
Bi2 Bi3 Bi1 106.6(6) 2_675 2_674 ?
Bi3 Bi3 Bi2 46.5(3) 2_675 3_465 ?
Bi3 Bi3 Bi2 84.5(3) 3_465 3_465 ?
F3 Bi3 Bi2 96.8(11) 2_675 3_465 ?
F3 Bi3 Bi2 40.2(6) 3_465 3_465 ?
F4 Bi3 Bi2 134.9(6) 2_674 3_465 ?
F3 Bi3 Bi2 43.3(4) . 3_465 ?
F4 Bi3 Bi2 62.7(6) 3_464 3_465 ?
F4 Bi3 Bi2 114.5(8) 1_554 3_465 ?
Bi2 Bi3 Bi2 78.0(4) 2_675 3_465 ?
Bi1 Bi3 Bi2 143.6(2) 2_674 3_465 ?
Bi3 Bi3 Bi2 84.5(3) 2_675 . ?
Bi3 Bi3 Bi2 46.5(3) 3_465 . ?
F3 Bi3 Bi2 40.2(6) 2_675 . ?
F3 Bi3 Bi2 96.8(11) 3_465 . ?
F4 Bi3 Bi2 134.9(6) 2_674 . ?
F3 Bi3 Bi2 43.3(4) . . ?
F4 Bi3 Bi2 114.5(8) 3_464 . ?
F4 Bi3 Bi2 62.7(6) 1_554 . ?
Bi2 Bi3 Bi2 78.0(4) 2_675 . ?
Bi1 Bi3 Bi2 143.6(2) 2_674 . ?
Bi2 Bi3 Bi2 72.8(4) 3_465 . ?
Bi3 F3 Bi3 21.0(12) 2_675 3_465 ?
Bi3 F3 Bi3 14.1(8) 2_675 . ?
Bi3 F3 Bi3 14.1(8) 3_465 . ?
Bi3 F3 Bi2 92.1(7) 2_675 3_465 ?
Bi3 F3 Bi2 110.6(12) 3_465 3_465 ?
Bi3 F3 Bi2 96.8(7) . 3_465 ?
Bi3 F3 Bi2 110.6(12) 2_675 . ?
Bi3 F3 Bi2 92.1(7) 3_465 . ?
Bi3 F3 Bi2 96.8(7) . . ?
Bi2 F3 Bi2 118.7(10) 3_465 . ?
Bi3 F3 Ba1 105.7(12) 2_675 2_664 ?
Bi3 F3 Ba1 105.7(12) 3_465 2_664 ?
Bi3 F3 Ba1 115.3(11) . 2_664 ?
Bi2 F3 Ba1 113.4(6) 3_465 2_664 ?
Bi2 F3 Ba1 113.4(6) . 2_664 ?
Bi3 F4 Bi1 119.7(13) 3_466 . ?
Bi3 F4 Bi3 9.6(5) 3_466 2_676 ?
Bi1 F4 Bi3 113.5(11) . 2_676 ?
Bi3 F4 Bi3 9.6(5) 3_466 1_556 ?
Bi1 F4 Bi3 113.5(11) . 1_556 ?
Bi3 F4 Bi3 15.0(8) 2_676 1_556 ?

_refine_diff_density_max         1.507
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.263

