#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:52:33 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127991
loop_
_publ_author_name
'Shi, Shuangshuang'
'Lin, Chensheng'
'Zhao, Dan'
'Luo, Min'
'Cao, Liling'
'Peng, Guang'
'Ye, Ning'
_publ_section_title
;
 Unexpected aliovalent cation substitution between two NLO materials
 LiBa₃Bi₆(SeO₃)₇F₁₁
 and
 Ba₃Bi<sub>6.5</sub>(SeO₃)₇F<sub>10.5</sub>O<sub>0.5</sub>.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2982
_journal_page_last               2985
_journal_paper_doi               10.1039/d1cc00346a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Ba3 Bi6 F11 Li O21 Se7'
_chemical_formula_weight         2770.56
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 1 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.340(3)
_cell_length_b                   9.340(3)
_cell_length_c                   9.710(5)
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.2780
_cell_volume                     733.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6291
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    48.632
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.372
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1238
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0159P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                1199
_reflns_number_total             1238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc00346a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127991--7127992.cif.
;
_cod_original_sg_symbol_H-M      'P31m '
_cod_database_code               7127991
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'
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 . .
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'
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 . ?
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 ?
