#------------------------------------------------------------------------------
#$Date: 2021-01-14 05:05:07 +0200 (Thu, 14 Jan 2021) $
#$Revision: 260941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706422.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_7706422
loop_
_publ_author_name
'Guo, Ruixin'
'Liu, Xiaomeng'
'Tao, Ce'
'Tang, Changcheng'
'Xia, Mingjun'
'Liu, Lijuan'
'Lin, Zheshuai'
'Wang, Xiaoyang'
_publ_section_title
;
 BaZnBe2(BO3)2F2: a novel zinc-beryllium borate with SBBO-type structure
 overcoming the polymorphism problem
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D0DT04153J
_journal_year                    2021
_chemical_formula_moiety         'B2 Ba1 Be2 F2 O6 Zn1'
_chemical_formula_sum            'B2 Ba Be2 F2 O6 Zn'
_chemical_formula_weight         376.35
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_audit_creation_date             2020-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-06 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.5998(5)
_cell_length_b                   4.5998(5)
_cell_length_c                   7.7037(10)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9710
_cell_measurement_theta_min      5.0720
_cell_volume                     141.16(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1207
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.294
_diffrn_reflns_theta_min         5.118
_exptl_absorpt_coefficient_mu    11.214
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    4.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             170
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         193
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0203
_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/[\s^2^(Fo^2^)+(0.0267P)^2^+0.3386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                186
_reflns_number_total             193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04153j2.cif
_cod_data_source_block           exp_6836_pl
_cod_original_cell_volume        141.16(4)
_cod_database_code               7706422
_shelxl_version_number           2014-3
_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_max   0.9
_shelx_estimated_absorpt_t_min   0.56
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.001 and
sigma for terminal atoms of 0.002
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
;
_shelx_res_file
;
TITL exp_6836 P 3 R = 0.02 New:P-3
CELL 0.71073 4.5998 4.5998 7.7037 90 90 120
ZERR 1 0.0005 0.0005 0.001 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC B Ba Be F O Zn
UNIT 2 1 2 2 6 1
ISOR 0.001 0.002
ISOR 0.005 0.01

L.S. 5
PLAN  -20
TEMP 20
CONF
fmap 2
acta
OMIT 0 0 3
REM <olex2.extras>
REM <HklSrc "%.\\exp_6836.hkl">
REM </olex2.extras>

WGHT    0.026700    0.338600
FVAR       1.10079
ZN    6    0.000000   -1.000000    0.000000    10.16667    0.00532    0.00532 =
         0.00595    0.00000    0.00000    0.00266
O1    5   -0.348832   -0.972986   -0.172815    11.00000    0.00530    0.00483 =
         0.00812   -0.00083   -0.00143    0.00297
B1    1    0.333333   -0.333333    0.172823    10.33330    0.00386    0.00386 =
         0.00287    0.00000    0.00000    0.00193
F1    4   -0.666667   -1.333333   -0.435338    10.33330    0.00828    0.00828 =
         0.00802    0.00000    0.00000    0.00414
BA    2    0.000000   -1.000000    0.500000    10.16667    0.00704    0.00704 =
         0.01092    0.00000    0.00000    0.00352
BE1   3   -0.666667   -1.333333   -0.225645    10.33330    0.00161    0.00161 =
         0.00176    0.00000    0.00000    0.00081
HKLF 4 1 -1 0 0 0 -1 0 0 0 1

REM  exp_6836 P 3 R = 0.02 New:P-3
REM R1 =  0.0203 for     186 Fo > 4sig(Fo)  and  0.0211 for all     193 data
REM     23 parameters refined using     36 restraints

END

WGHT      0.0267      0.3386

REM Highest difference peak  0.681,  deepest hole -0.986,  1-sigma level  0.174
Q1    1  -0.2902 -0.9600 -0.2433  11.00000  0.05    0.68
Q2    1  -0.2702 -1.0929 -0.3708  11.00000  0.05    0.44
Q3    1  -0.2107 -0.6743  0.1880  11.00000  0.05    0.41
Q4    1  -0.0985 -0.8758  0.5645  11.00000  0.05    0.40
Q5    1  -0.1547 -0.5054 -0.2232  11.00000  0.05    0.39
Q6    1   0.2134 -0.5856 -0.0234  11.00000  0.05    0.38
Q7    1  -0.6667 -1.3333 -0.3194  10.33333  0.05    0.37
Q8    1  -0.6602 -1.5052 -0.5389  11.00000  0.05    0.36
Q9    1  -0.4973 -1.2376 -0.3527  11.00000  0.05    0.34
Q10   1  -0.8092 -1.0618 -0.3958  11.00000  0.05    0.31
Q11   1  -0.3070 -0.8274 -0.3449  11.00000  0.05    0.28
Q12   1  -0.2176 -0.8516  0.2183  11.00000  0.05    0.28
Q13   1  -0.5345 -1.1203 -0.2816  11.00000  0.05    0.27
Q14   1   0.3434 -0.5803  0.0747  11.00000  0.05    0.21
Q15   1   0.2165 -0.6935  0.2913  11.00000  0.05    0.17
Q16   1   0.2495 -0.6533  0.1015  11.00000  0.05    0.16
Q17   1  -0.1472 -0.7336 -0.2142  11.00000  0.05    0.14
Q18   1  -0.5325 -1.0097 -0.2136  11.00000  0.05    0.14
Q19   1  -0.1600 -0.8831  0.1344  11.00000  0.05    0.13
Q20   1  -0.3333 -0.6667 -0.0176  10.33333  0.05    0.12
;
_shelx_res_checksum              72038
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Zn Zn 0.0000 -1.0000 0.0000 0.0055(3) Uani 1 6 d S T P . .
O1 O -0.3488(7) -0.9730(7) -0.1728(4) 0.0059(6) Uani 1 1 d . . . . .
B1 B 0.3333 -0.3333 0.1728(10) 0.0035(10) Uani 1 3 d S T P . .
F1 F -0.6667 -1.3333 -0.4353(5) 0.0082(7) Uani 1 3 d S T P . .
Ba Ba 0.0000 -1.0000 0.5000 0.0083(2) Uani 1 6 d S T P . .
Be1 Be -0.6667 -1.3333 -0.2256(11) 0.0017(10) Uani 1 3 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0053(3) 0.0053(3) 0.0060(5) 0.000 0.000 0.00266(17)
O1 0.0053(9) 0.0048(9) 0.0081(10) -0.0008(7) -0.0014(7) 0.0030(7)
B1 0.0039(10) 0.0039(10) 0.0029(14) 0.000 0.000 0.0019(5)
F1 0.0083(7) 0.0083(7) 0.0080(11) 0.000 0.000 0.0041(4)
Ba 0.0070(3) 0.0070(3) 0.0109(3) 0.000 0.000 0.00352(13)
Be1 0.0016(10) 0.0016(10) 0.0018(14) 0.000 0.000 0.0008(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 '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'
Zn Zn 0.2839 1.4301 '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
O1 Zn O1 94.75(11) . 5_655 ?
O1 Zn O1 94.75(11) 2_435 6_445 ?
O1 Zn O1 94.75(11) 4_535 3_645 ?
O1 Zn O1 85.25(11) . 2_435 ?
O1 Zn O1 85.25(11) . 3_645 ?
O1 Zn O1 180.00(11) 5_655 2_435 ?
O1 Zn O1 85.25(11) 5_655 6_445 ?
O1 Zn O1 180.0 . 4_535 ?
O1 Zn O1 85.25(11) 4_535 6_445 ?
O1 Zn O1 85.25(11) 5_655 4_535 ?
O1 Zn O1 94.75(11) 5_655 3_645 ?
O1 Zn O1 94.75(11) 2_435 4_535 ?
O1 Zn O1 180.0 6_445 3_645 ?
O1 Zn O1 94.75(11) . 6_445 ?
O1 Zn O1 85.25(11) 2_435 3_645 ?
O1 Zn Ba 51.44(7) . 1_554 ?
O1 Zn Ba 51.44(7) 4_535 . ?
O1 Zn Ba 51.44(7) 5_655 . ?
O1 Zn Ba 51.44(7) 2_435 1_554 ?
O1 Zn Ba 128.56(7) 3_645 . ?
O1 Zn Ba 128.56(7) 4_535 1_554 ?
O1 Zn Ba 128.56(7) 2_435 . ?
O1 Zn Ba 128.56(7) 6_445 1_554 ?
O1 Zn Ba 51.44(7) 6_445 . ?
O1 Zn Ba 51.44(7) 3_645 1_554 ?
O1 Zn Ba 128.56(7) . . ?
O1 Zn Ba 128.56(7) 5_655 1_554 ?
Ba Zn Ba 180.0 1_554 . ?
Zn O1 Ba 95.03(9) . 1_554 ?
B1 O1 Zn 113.8(3) 4_545 . ?
B1 O1 Ba 106.6(3) 4_545 1_554 ?
B1 O1 Be1 127.3(2) 4_545 . ?
Be1 O1 Zn 114.6(2) . . ?
Be1 O1 Ba 88.5(3) . 1_554 ?
O1 B1 O1 120.000(1) 4_545 5_655 ?
O1 B1 O1 120.000(1) 4_545 6 ?
O1 B1 O1 120.000(1) 5_655 6 ?
Ba F1 Ba 116.68(5) 1_454 1_554 ?
Ba F1 Ba 116.68(5) 1_454 1_444 ?
Ba F1 Ba 116.68(5) 1_444 1_554 ?
Be1 F1 Ba 100.62(9) . 1_444 ?
Be1 F1 Ba 100.62(9) . 1_454 ?
Be1 F1 Ba 100.62(9) . 1_554 ?
O1 Ba O1 122.84(8) 4_535 2_436 ?
O1 Ba O1 122.84(8) 3_646 4_535 ?
O1 Ba O1 57.16(8) 3_646 2_436 ?
O1 Ba O1 180.00(11) 1_556 4_535 ?
O1 Ba O1 57.16(8) 4_535 5_655 ?
O1 Ba O1 122.84(8) 6_445 2_436 ?
O1 Ba O1 122.84(8) 3_646 5_655 ?
O1 Ba O1 57.16(8) 1_556 2_436 ?
O1 Ba O1 57.16(8) 6_445 4_535 ?
O1 Ba O1 57.16(8) 6_445 5_655 ?
O1 Ba O1 180.00(6) 6_445 3_646 ?
O1 Ba O1 122.84(8) 1_556 5_655 ?
O1 Ba O1 122.84(8) 6_445 1_556 ?
O1 Ba O1 180.00(11) 2_436 5_655 ?
O1 Ba O1 57.16(8) 3_646 1_556 ?
F1 Ba O1 100.87(9) 4_425 1_556 ?
F1 Ba O1 79.13(9) 4_435 6_445 ?
F1 Ba O1 52.74(9) 4_435 5_655 ?
F1 Ba O1 79.13(9) 1_666 1_556 ?
F1 Ba O1 100.87(9) 4_435 3_646 ?
F1 Ba O1 127.26(9) 4_535 1_556 ?
F1 Ba O1 79.13(9) 4_535 5_655 ?
F1 Ba O1 52.74(9) 1_556 1_556 ?
F1 Ba O1 100.87(9) 4_535 2_436 ?
F1 Ba O1 100.87(9) 1_656 6_445 ?
F1 Ba O1 127.26(9) 4_425 3_646 ?
F1 Ba O1 52.74(9) 4_425 6_445 ?
F1 Ba O1 109.45(10) 4_425 5_655 ?
F1 Ba O1 109.45(10) 4_435 4_535 ?
F1 Ba O1 70.55(10) 4_535 3_646 ?
F1 Ba O1 70.55(10) 1_656 4_535 ?
F1 Ba O1 109.45(10) 1_656 1_556 ?
F1 Ba O1 100.87(9) 1_666 4_535 ?
F1 Ba O1 79.13(9) 1_556 2_436 ?
F1 Ba O1 52.74(9) 4_535 4_535 ?
F1 Ba O1 79.13(9) 1_656 3_646 ?
F1 Ba O1 127.26(10) 1_556 4_535 ?
F1 Ba O1 52.74(9) 1_666 3_646 ?
F1 Ba O1 127.26(9) 1_666 6_445 ?
F1 Ba O1 127.26(9) 1_656 5_655 ?
F1 Ba O1 109.45(10) 4_535 6_445 ?
F1 Ba O1 70.55(10) 1_666 5_655 ?
F1 Ba O1 70.55(10) 1_556 6_445 ?
F1 Ba O1 100.87(9) 1_556 5_655 ?
F1 Ba O1 127.26(9) 4_435 2_436 ?
F1 Ba O1 109.45(10) 1_556 3_646 ?
F1 Ba O1 52.74(9) 1_656 2_436 ?
F1 Ba O1 70.55(10) 4_435 1_556 ?
F1 Ba O1 70.55(10) 4_425 2_436 ?
F1 Ba O1 109.45(10) 1_666 2_436 ?
F1 Ba O1 79.13(9) 4_425 4_535 ?
F1 Ba F1 180.00(17) 4_425 1_666 ?
F1 Ba F1 180.0 4_535 1_556 ?
F1 Ba F1 63.32(5) 4_435 1_666 ?
F1 Ba F1 116.68(5) 4_435 4_535 ?
F1 Ba F1 116.68(5) 4_435 4_425 ?
F1 Ba F1 63.32(5) 1_656 4_535 ?
F1 Ba F1 63.32(5) 4_425 1_556 ?
F1 Ba F1 116.68(5) 4_425 4_535 ?
F1 Ba F1 180.0 4_435 1_656 ?
F1 Ba F1 63.32(5) 1_666 4_535 ?
F1 Ba F1 63.32(5) 1_656 4_425 ?
F1 Ba F1 63.32(5) 4_435 1_556 ?
F1 Ba F1 116.68(5) 1_656 1_666 ?
F1 Ba F1 116.68(5) 1_656 1_556 ?
F1 Ba F1 116.68(5) 1_666 1_556 ?
O1 Be1 O1 113.9(2) 2_335 3_535 ?
O1 Be1 O1 113.9(2) . 3_535 ?
O1 Be1 O1 113.9(2) 2_335 . ?
O1 Be1 Ba 62.94(19) 2_335 1_454 ?
O1 Be1 Ba 62.94(19) 3_535 1_444 ?
O1 Be1 Ba 62.95(19) . 1_554 ?
O1 Be1 Ba 94.28(18) . 1_454 ?
O1 Be1 Ba 148.1(3) 2_335 1_554 ?
O1 Be1 Ba 148.1(3) 3_535 1_454 ?
O1 Be1 Ba 94.28(18) 3_535 1_554 ?
O1 Be1 Ba 148.1(3) . 1_444 ?
O1 Be1 Ba 94.28(18) 2_335 1_444 ?
F1 Be1 O1 104.5(3) . 3_535 ?
F1 Be1 O1 104.5(3) . . ?
F1 Be1 O1 104.5(3) . 2_335 ?
F1 Be1 Ba 51.49(11) . 1_554 ?
F1 Be1 Ba 51.49(11) . 1_444 ?
F1 Be1 Ba 51.49(11) . 1_454 ?
Ba Be1 Ba 85.32(16) 1_444 1_554 ?
Ba Be1 Ba 85.32(16) 1_454 1_444 ?
Ba Be1 Ba 85.32(16) 1_454 1_554 ?
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
Zn O1 2.136(3) . ?
Zn O1 2.136(3) 3_645 ?
Zn O1 2.136(3) 6_445 ?
Zn O1 2.136(3) 5_655 ?
Zn O1 2.136(3) 2_435 ?
Zn O1 2.136(3) 4_535 ?
Zn Ba 3.8518(5) 1_554 ?
Zn Ba 3.8518(5) . ?
O1 B1 1.375(3) 4_545 ?
O1 Ba 3.024(3) 1_554 ?
O1 Be1 1.621(3) . ?
B1 O1 1.375(3) 6 ?
B1 O1 1.375(3) 5_655 ?
B1 O1 1.375(3) 4_545 ?
F1 Ba 2.7020(8) 1_454 ?
F1 Ba 2.7020(8) 1_444 ?
F1 Ba 2.7020(8) 1_554 ?
F1 Be1 1.615(9) . ?
Ba O1 3.024(3) 4_535 ?
Ba O1 3.024(3) 6_445 ?
Ba O1 3.024(3) 2_436 ?
Ba O1 3.024(3) 5_655 ?
Ba O1 3.024(3) 1_556 ?
Ba O1 3.024(3) 3_646 ?
Ba F1 2.7020(8) 4_435 ?
Ba F1 2.7020(8) 1_556 ?
Ba F1 2.7020(8) 1_666 ?
Ba F1 2.7020(8) 1_656 ?
Ba F1 2.7020(8) 4_425 ?
Ba F1 2.7020(8) 4_535 ?
Be1 O1 1.621(3) 2_335 ?
Be1 O1 1.621(3) 3_535 ?
Be1 Ba 3.394(5) 1_554 ?
Be1 Ba 3.394(5) 1_444 ?
Be1 Ba 3.394(5) 1_454 ?
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
Zn O1 Be1 O1 -12.6(6) . . . 3_535 ?
Zn O1 Be1 O1 120.4(3) . . . 2_335 ?
Zn O1 Be1 F1 -126.12(16) . . . . ?
Zn O1 Be1 Ba -94.86(18) . . . 1_554 ?
Zn O1 Be1 Ba -177.38(12) . . . 1_454 ?
Zn O1 Be1 Ba -89.4(6) . . . 1_444 ?
B1 O1 Be1 O1 -34.9(9) 4_545 . . 2_335 ?
B1 O1 Be1 O1 -167.9(4) 4_545 . . 3_535 ?
B1 O1 Be1 F1 78.6(5) 4_545 . . . ?
B1 O1 Be1 Ba 109.9(5) 4_545 . . 1_554 ?
B1 O1 Be1 Ba 115.3(5) 4_545 . . 1_444 ?
B1 O1 Be1 Ba 27.3(6) 4_545 . . 1_454 ?
Ba O1 Be1 O1 82.2(4) 1_554 . . 3_535 ?
Ba O1 Be1 O1 -144.8(4) 1_554 . . 2_335 ?
Ba O1 Be1 F1 -31.26(7) 1_554 . . . ?
Ba O1 Be1 Ba 5.5(5) 1_554 . . 1_444 ?
Ba O1 Be1 Ba -82.52(14) 1_554 . . 1_454 ?
Ba F1 Be1 O1 156.20(10) 1_554 . . 2_335 ?
Ba F1 Be1 O1 156.20(10) 1_454 . . 3_535 ?
Ba F1 Be1 O1 156.20(10) 1_444 . . . ?
Ba F1 Be1 O1 36.20(10) 1_454 . . 2_335 ?
Ba F1 Be1 O1 -83.80(10) 1_444 . . 2_335 ?
Ba F1 Be1 O1 36.20(10) 1_444 . . 3_535 ?
Ba F1 Be1 O1 -83.80(10) 1_454 . . . ?
Ba F1 Be1 O1 -83.80(10) 1_554 . . 3_535 ?
Ba F1 Be1 O1 36.20(10) 1_554 . . . ?
Ba F1 Be1 Ba -120.000(1) 1_454 . . 1_554 ?
Ba F1 Be1 Ba -120.000(1) 1_554 . . 1_444 ?
Ba F1 Be1 Ba 120.000(1) 1_554 . . 1_454 ?
Ba F1 Be1 Ba 120.000(1) 1_454 . . 1_444 ?
Ba F1 Be1 Ba 120.000(1) 1_444 . . 1_554 ?
Ba F1 Be1 Ba -120.000(1) 1_444 . . 1_454 ?