#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034354.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_7034354
loop_
_publ_author_name
'Liu, Lu'
'Zhang, Bingbing'
'Zhang, Fangfang'
'Pan, Shilie'
'Zhang, Fangyuan'
'Zhang, Xingwen'
'Dong, Xiaoyu'
'Yang, Zhihua'
_publ_section_title
;
 Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted
 optical anisotropies derived from Pb(2+) and (BO3)(3.).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7041
_journal_page_last               7047
_journal_paper_doi               10.1039/c5dt00641d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'B5 Ba2 Br O15 Pb6'
_chemical_formula_weight         1891.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-07 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.513(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.306(5)
_cell_length_b                   5.388(3)
_cell_length_c                   17.994(9)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.47
_cell_volume                     884.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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    0.0674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2226
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    63.613
_exptl_absorpt_correction_T_max  0.2056
_exptl_absorpt_correction_T_min  0.09688
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.098
_refine_diff_density_max         4.459
_refine_diff_density_min         -6.926
_refine_diff_density_rms         0.901
_refine_ls_extinction_coef       0.00053(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         868
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1012P)²+82.5062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                765
_reflns_number_total             868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00641d2.cif
_cod_data_source_block           ll2014010501_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034353--7034354.cif.
;
_cod_original_cell_volume        884.2(8)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7034354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Pb1 Pb 0.64101(10) 1.0000 0.43473(6) 0.0081(5) Uani 1 2 d S
Pb2 Pb 0.55322(14) 1.0000 0.18811(7) 0.0169(5) Uani 1 2 d S
Pb3 Pb 0.85471(12) 1.0000 0.07386(8) 0.0212(5) Uani 1 2 d S
Ba1 Ba 0.92263(19) 1.0000 0.30220(10) 0.0083(5) Uani 1 2 d S
Br1 Br 1.0000 1.0000 0.5000 0.066(2) Uani 1 4 d S
B1 B 0.697(3) 0.5000 0.1699(18) 0.006(6) Uani 1 2 d SU
B2 B 0.276(3) 1.0000 0.3563(18) 0.009(6) Uani 1 2 d SU
B3 B 1.0000 0.5000 0.0000 0.027(13) Uani 1 4 d SU
O1 O 0.7024(13) 0.721(2) 0.3528(7) 0.010(3) Uani 1 1 d .
O2 O 0.425(2) 1.0000 0.3554(11) 0.010(4) Uani 1 2 d SU
O3 O 0.5531(19) 0.5000 0.1728(11) 0.011(4) Uani 1 2 d SU
O4 O 0.7779(14) 0.723(2) 0.1764(8) 0.012(3) Uani 1 1 d U
O5 O 1.0000 0.214(7) 0.0000 0.026(10) Uani 0.50 2 d SP
O6 O 0.980(3) 0.584(5) 0.0615(16) 0.022(7) Uani 0.50 1 d PU
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'
O O 0.0106 0.0060 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O2 Pb1 O1 84.0(5) . .
O2 Pb1 O1 84.0(5) . 6_575
O1 Pb1 O1 83.5(6) . 6_575
O2 Pb1 Ba1 46.48(15) . 3_445
O1 Pb1 Ba1 46.2(3) . 3_445
O1 Pb1 Ba1 103.3(3) 6_575 3_445
O2 Pb1 Ba1 46.48(15) . 3_455
O1 Pb1 Ba1 103.3(3) . 3_455
O1 Pb1 Ba1 46.2(3) 6_575 3_455
Ba1 Pb1 Ba1 87.64(5) 3_445 3_455
O6 Pb2 O6 22.7(13) 8_465 3_455
O6 Pb2 O4 96.7(8) 8_465 6_575
O6 Pb2 O4 83.7(7) 3_455 6_575
O6 Pb2 O4 83.7(7) 8_465 .
O6 Pb2 O4 96.7(8) 3_455 .
O4 Pb2 O4 69.7(6) 6_575 .
O6 Pb2 O3 73.1(7) 8_465 .
O6 Pb2 O3 95.8(7) 3_455 .
O4 Pb2 O3 123.0(5) 6_575 .
O4 Pb2 O3 53.6(5) . .
O6 Pb2 O3 95.8(7) 8_465 1_565
O6 Pb2 O3 73.1(7) 3_455 1_565
O4 Pb2 O3 53.6(5) 6_575 1_565
O4 Pb2 O3 123.0(5) . 1_565
O3 Pb2 O3 168.3(8) . 1_565
O6 Pb2 Ba1 128.5(7) 8_465 .
O6 Pb2 Ba1 128.5(7) 3_455 .
O4 Pb2 Ba1 50.5(3) 6_575 .
O4 Pb2 Ba1 50.5(3) . .
O3 Pb2 Ba1 92.2(4) . .
O3 Pb2 Ba1 92.2(4) 1_565 .
O6 Pb2 Pb3 43.9(7) 8_465 3_445
O6 Pb2 Pb3 64.5(6) 3_455 3_445
O4 Pb2 Pb3 134.3(3) 6_575 3_445
O4 Pb2 Pb3 81.7(3) . 3_445
O3 Pb2 Pb3 38.8(4) . 3_445
O3 Pb2 Pb3 133.3(4) 1_565 3_445
Ba1 Pb2 Pb3 129.19(3) . 3_445
O6 Pb2 Pb3 64.5(6) 8_465 3_455
O6 Pb2 Pb3 43.9(6) 3_455 3_455
O4 Pb2 Pb3 81.7(3) 6_575 3_455
O4 Pb2 Pb3 134.3(3) . 3_455
O3 Pb2 Pb3 133.3(4) . 3_455
O3 Pb2 Pb3 38.8(4) 1_565 3_455
Ba1 Pb2 Pb3 129.19(3) . 3_455
Pb3 Pb2 Pb3 94.87(5) 3_445 3_455
O6 Pb2 Ba1 128.7(7) 8_465 3_455
O6 Pb2 Ba1 109.9(7) 3_455 3_455
O4 Pb2 Ba1 89.2(3) 6_575 3_455
O4 Pb2 Ba1 144.1(3) . 3_455
O3 Pb2 Ba1 141.3(4) . 3_455
O3 Pb2 Ba1 49.0(4) 1_565 3_455
Ba1 Pb2 Ba1 93.69(5) . 3_455
Pb3 Pb2 Ba1 131.07(5) 3_445 3_455
Pb3 Pb2 Ba1 66.07(5) 3_455 3_455
O6 Pb2 Ba1 109.9(7) 8_465 3_445
O6 Pb2 Ba1 128.7(7) 3_455 3_445
O4 Pb2 Ba1 144.1(3) 6_575 3_445
O4 Pb2 Ba1 89.2(3) . 3_445
O3 Pb2 Ba1 49.0(4) . 3_445
O3 Pb2 Ba1 141.3(4) 1_565 3_445
Ba1 Pb2 Ba1 93.69(5) . 3_445
Pb3 Pb2 Ba1 66.07(5) 3_445 3_445
Pb3 Pb2 Ba1 131.07(5) 3_455 3_445
Ba1 Pb2 Ba1 92.35(7) 3_455 3_445
O3 Pb3 O5 88.5(4) 3 1_565
O3 Pb3 O5 88.5(4) 3 5_765
O5 Pb3 O5 58.0(17) 1_565 5_765
O3 Pb3 O6 76.0(6) 3 6_575
O5 Pb3 O6 37.4(10) 1_565 6_575
O5 Pb3 O6 93.2(11) 5_765 6_575
O3 Pb3 O6 76.0(6) 3 .
O5 Pb3 O6 93.2(11) 1_565 .
O5 Pb3 O6 37.4(10) 5_765 .
O6 Pb3 O6 122.5(13) 6_575 .
O3 Pb3 O4 74.9(5) 3 6_575
O5 Pb3 O4 112.9(9) 1_565 6_575
O5 Pb3 O4 161.8(5) 5_765 6_575
O6 Pb3 O4 75.6(7) 6_575 6_575
O6 Pb3 O4 139.9(7) . 6_575
O3 Pb3 O4 74.9(5) 3 .
O5 Pb3 O4 161.8(5) 1_565 .
O5 Pb3 O4 112.9(9) 5_765 .
O6 Pb3 O4 139.9(7) 6_575 .
O6 Pb3 O4 75.6(7) . .
O4 Pb3 O4 70.6(6) 6_575 .
O3 Pb3 Pb2 47.63(5) 3 3
O5 Pb3 Pb2 71.2(6) 1_565 3
O5 Pb3 Pb2 113.1(6) 5_765 3
O6 Pb3 Pb2 38.3(6) 6_575 3
O6 Pb3 Pb2 120.5(6) . 3
O4 Pb3 Pb2 49.7(3) 6_575 3
O4 Pb3 Pb2 101.8(3) . 3
O3 Pb3 Pb2 47.63(5) 3 3_545
O5 Pb3 Pb2 113.1(6) 1_565 3_545
O5 Pb3 Pb2 71.2(6) 5_765 3_545
O6 Pb3 Pb2 120.5(6) 6_575 3_545
O6 Pb3 Pb2 38.3(6) . 3_545
O4 Pb3 Pb2 101.8(3) 6_575 3_545
O4 Pb3 Pb2 49.7(3) . 3_545
Pb2 Pb3 Pb2 94.87(5) 3 3_545
O4 Ba1 O4 64.0(5) . 6_575
O4 Ba1 O3 63.6(4) . 3
O4 Ba1 O3 63.6(4) 6_575 3
O4 Ba1 O1 73.6(4) . .
O4 Ba1 O1 106.2(4) 6_575 .
O3 Ba1 O1 136.1(4) 3 .
O4 Ba1 O1 106.2(4) . 6_575
O4 Ba1 O1 73.6(4) 6_575 6_575
O3 Ba1 O1 136.1(3) 3 6_575
O1 Ba1 O1 64.0(5) . 6_575
O4 Ba1 O1 137.7(4) . 3
O4 Ba1 O1 107.2(4) 6_575 3
O3 Ba1 O1 75.4(4) 3 3
O1 Ba1 O1 142.6(5) . 3
O1 Ba1 O1 110.5(2) 6_575 3
O4 Ba1 O1 107.2(4) . 8_565
O4 Ba1 O1 137.7(4) 6_575 8_565
O3 Ba1 O1 75.4(4) 3 8_565
O1 Ba1 O1 110.5(2) . 8_565
O1 Ba1 O1 142.6(5) 6_575 8_565
O1 Ba1 O1 49.6(5) 3 8_565
O4 Ba1 O2 137.6(4) . 3
O4 Ba1 O2 74.9(4) 6_575 3
O3 Ba1 O2 107.5(4) 3 3
O1 Ba1 O2 110.4(5) . 3
O1 Ba1 O2 49.4(4) 6_575 3
O1 Ba1 O2 63.5(4) 3 3
O1 Ba1 O2 110.1(4) 8_565 3
O4 Ba1 O2 74.9(4) . 3_545
O4 Ba1 O2 137.6(4) 6_575 3_545
O3 Ba1 O2 107.5(4) 3 3_545
O1 Ba1 O2 49.4(4) . 3_545
O1 Ba1 O2 110.4(5) 6_575 3_545
O1 Ba1 O2 110.1(4) 3 3_545
O1 Ba1 O2 63.5(4) 8_565 3_545
O2 Ba1 O2 141.0(7) 3 3_545
O4 Ba1 B2 122.3(5) . 1_655
O4 Ba1 B2 122.3(5) 6_575 1_655
O3 Ba1 B2 70.8(7) 3 1_655
O1 Ba1 B2 131.3(5) . 1_655
O1 Ba1 B2 131.3(5) 6_575 1_655
O1 Ba1 B2 25.0(2) 3 1_655
O1 Ba1 B2 25.0(3) 8_565 1_655
O2 Ba1 B2 87.8(4) 3 1_655
O2 Ba1 B2 87.8(4) 3_545 1_655
O4 Ba1 B2 68.9(6) . 3_545
O4 Ba1 B2 121.1(6) 6_575 3_545
O3 Ba1 B2 121.3(5) 3 3_545
O1 Ba1 B2 24.8(5) . 3_545
O1 Ba1 B2 88.3(5) 6_575 3_545
O1 Ba1 B2 131.5(6) 3 3_545
O1 Ba1 B2 88.2(6) 8_565 3_545
O2 Ba1 B2 130.9(6) 3 3_545
O2 Ba1 B2 25.1(6) 3_545 3_545
B2 Ba1 B2 111.8(6) 1_655 3_545
O4 Ba1 B2 121.1(6) . 3
O4 Ba1 B2 68.9(6) 6_575 3
O3 Ba1 B2 121.3(5) 3 3
O1 Ba1 B2 88.3(5) . 3
O1 Ba1 B2 24.8(5) 6_575 3
O1 Ba1 B2 88.2(6) 3 3
O1 Ba1 B2 131.5(6) 8_565 3
O2 Ba1 B2 25.1(6) 3 3
O2 Ba1 B2 130.9(6) 3_545 3
B2 Ba1 B2 111.8(6) 1_655 3
B2 Ba1 B2 111.8(10) 3_545 3
Ba1 Br1 Ba1 180.0 5_776 .
O3 B1 O4 121.1(12) . .
O3 B1 O4 121.1(12) . 6_565
O4 B1 O4 117(2) . 6_565
O1 B2 O1 121(2) 8_465 3_455
O1 B2 O2 119.5(12) 8_465 .
O1 B2 O2 119.5(12) 3_455 .
O1 B2 Ba1 61.1(12) 8_465 1_455
O1 B2 Ba1 61.1(12) 3_455 1_455
O2 B2 Ba1 162(2) . 1_455
O1 B2 Ba1 160(2) 8_465 3_455
O1 B2 Ba1 60.2(9) 3_455 3_455
O2 B2 Ba1 61.2(7) . 3_455
Ba1 B2 Ba1 111.8(6) 1_455 3_455
O1 B2 Ba1 60.2(9) 8_465 3_445
O1 B2 Ba1 160(2) 3_455 3_445
O2 B2 Ba1 61.2(7) . 3_445
Ba1 B2 Ba1 111.8(6) 1_455 3_445
Ba1 B2 Ba1 111.8(10) 3_455 3_445
O6 B3 O6 43(2) 5_765 2_755
O6 B3 O6 180(3) 5_765 .
O6 B3 O6 137(2) 2_755 .
O6 B3 O6 137(2) 5_765 6_565
O6 B3 O6 180(3) 2_755 6_565
O6 B3 O6 43(2) . 6_565
O6 B3 O5 111.3(12) 5_765 5_765
O6 B3 O5 68.7(12) 2_755 5_765
O6 B3 O5 68.7(12) . 5_765
O6 B3 O5 111.3(12) 6_565 5_765
O6 B3 O5 68.7(12) 5_765 .
O6 B3 O5 111.3(12) 2_755 .
O6 B3 O5 111.3(12) . .
O6 B3 O5 68.7(12) 6_565 .
O5 B3 O5 180.000(1) 5_765 .
B2 O1 Pb1 137.7(16) 3_545 .
B2 O1 Ba1 95.0(13) 3_545 .
Pb1 O1 Ba1 98.7(4) . .
B2 O1 Ba1 94.0(13) 3_545 3_445
Pb1 O1 Ba1 98.8(4) . 3_445
Ba1 O1 Ba1 142.6(5) . 3_445
B2 O2 Pb1 140.4(18) . .
B2 O2 Ba1 93.7(6) . 3_445
Pb1 O2 Ba1 99.2(4) . 3_445
B2 O2 Ba1 93.7(6) . 3_455
Pb1 O2 Ba1 99.2(4) . 3_455
Ba1 O2 Ba1 141.0(7) 3_445 3_455
B1 O3 Pb3 128.3(18) . 3_445
B1 O3 Pb2 91.3(4) . .
Pb3 O3 Pb2 93.6(4) 3_445 .
B1 O3 Pb2 91.3(4) . 1_545
Pb3 O3 Pb2 93.6(4) 3_445 1_545
Pb2 O3 Pb2 168.3(8) . 1_545
B1 O3 Ba1 128.5(17) . 3_445
Pb3 O3 Ba1 103.1(7) 3_445 3_445
Pb2 O3 Ba1 84.7(4) . 3_445
Pb2 O3 Ba1 84.7(4) 1_545 3_445
B1 O4 Pb3 130.7(15) . .
B1 O4 Pb2 93.9(12) . .
Pb3 O4 Pb2 93.9(4) . .
B1 O4 Ba1 132.8(15) . .
Pb3 O4 Ba1 96.4(4) . .
Pb2 O4 Ba1 83.9(4) . .
B3 O5 O6 46.7(14) . 6_565
B3 O5 O6 46.7(14) . 5_765
O6 O5 O6 93(3) 6_565 5_765
B3 O5 Pb3 119.0(8) . 1_545
O6 O5 Pb3 77.6(10) 6_565 1_545
O6 O5 Pb3 151.7(13) 5_765 1_545
B3 O5 Pb3 119.0(8) . 5_765
O6 O5 Pb3 151.7(13) 6_565 5_765
O6 O5 Pb3 77.6(10) 5_765 5_765
Pb3 O5 Pb3 122.0(17) 1_545 5_765
O6 O6 B3 68.7(12) 6_565 .
O6 O6 O5 133.3(14) 6_565 5_765
B3 O6 O5 64.6(17) . 5_765
O6 O6 Pb2 78.6(6) 6_565 3_545
B3 O6 Pb2 138.3(17) . 3_545
O5 O6 Pb2 140.8(17) 5_765 3_545
O6 O6 Pb3 151.3(6) 6_565 .
B3 O6 Pb3 123.2(17) . .
O5 O6 Pb3 65.0(12) 5_765 .
Pb2 O6 Pb3 97.8(10) 3_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.224(18) .
Pb1 O1 2.256(13) .
Pb1 O1 2.256(13) 6_575
Pb1 Ba1 3.8912(18) 3_445
Pb1 Ba1 3.8912(18) 3_455
Pb2 O6 2.29(3) 8_465
Pb2 O6 2.29(3) 3_455
Pb2 O4 2.612(13) 6_575
Pb2 O4 2.612(13) .
Pb2 O3 2.708(2) .
Pb2 O3 2.708(2) 1_565
Pb2 Ba1 3.635(3) .
Pb2 Pb3 3.6581(17) 3_445
Pb2 Pb3 3.6581(17) 3_455
Pb2 Ba1 3.734(2) 3_455
Pb2 Ba1 3.734(2) 3_445
Pb3 O3 2.295(17) 3
Pb3 O5 2.37(2) 1_565
Pb3 O5 2.37(2) 5_765
Pb3 O6 2.56(3) 6_575
Pb3 O6 2.56(3) .
Pb3 O4 2.583(14) 6_575
Pb3 O4 2.583(14) .
Pb3 Pb2 3.6581(17) 3
Pb3 Pb2 3.6581(17) 3_545
Ba1 O4 2.820(13) .
Ba1 O4 2.820(13) 6_575
Ba1 O3 2.83(2) 3
Ba1 O1 2.834(13) .
Ba1 O1 2.834(13) 6_575
Ba1 O1 2.843(12) 3
Ba1 O1 2.843(12) 8_565
Ba1 O2 2.858(6) 3
Ba1 O2 2.858(6) 3_545
Ba1 B2 3.24(3) 1_655
Ba1 B2 3.254(18) 3_545
Ba1 B2 3.254(18) 3
Br1 Ba1 3.488(2) 5_776
B1 O3 1.35(4) .
B1 O4 1.41(2) .
B1 O4 1.41(2) 6_565
B2 O1 1.371(19) 8_465
B2 O1 1.371(19) 3_455
B2 O2 1.38(4) .
B2 Ba1 3.24(3) 1_455
B2 Ba1 3.254(18) 3_455
B2 Ba1 3.254(18) 3_445
B3 O6 1.24(3) 5_765
B3 O6 1.24(3) 2_755
B3 O6 1.24(3) .
B3 O6 1.24(3) 6_565
B3 O5 1.54(4) 5_765
B3 O5 1.54(4) .
O1 B2 1.371(19) 3_545
O1 Ba1 2.843(12) 3_445
O2 Ba1 2.858(6) 3_445
O2 Ba1 2.858(6) 3_455
O3 Pb3 2.295(17) 3_445
O3 Pb2 2.708(2) 1_545
O3 Ba1 2.83(2) 3_445
O5 O6 1.59(4) 6_565
O5 O6 1.59(4) 5_765
O5 Pb3 2.375(19) 1_545
O5 Pb3 2.37(2) 5_765
O6 O6 0.90(5) 6_565
O6 O5 1.59(4) 5_765
O6 Pb2 2.29(3) 3_545
