#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:52:33 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127992.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_7127992
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 Bi6.5 F10.5 O21.5 Se7'
_chemical_formula_weight         2866.55
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.479(3)
_cell_length_b                   9.479(3)
_cell_length_c                   9.566(4)
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4045
_cell_measurement_theta_min      2.4810
_cell_volume                     744.4(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3973
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.975
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    50.867
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.263
_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)
_refine_ls_extinction_coef       0.00165(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         969
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0126P)²+5.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                934
_reflns_number_total             969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00346a2.cif
_cod_data_source_block           a
_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.

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

 Adding full bibliography for 7127991--7127992.cif.
;
_cod_original_formula_sum        'Ba3 Bi6.50 F10.50 O21.50 Se7'
_cod_database_code               7127992
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.6679
_shelx_estimated_absorpt_t_max   1.0000
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'
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 . .
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'
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 ?
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 ?
