#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034353.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_7034353
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 Cl O15 Pb6'
_chemical_formula_weight         1847.32
_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                 101.172(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3155(7)
_cell_length_b                   5.3958(5)
_cell_length_c                   17.9757(17)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.47
_cell_volume                     886.42(14)
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    61.348
_exptl_absorpt_correction_T_max  0.15309
_exptl_absorpt_correction_T_min  0.02095
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.323
_refine_diff_density_min         -2.379
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         868
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0465
_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)+(0.0238P)²+115.8808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                740
_reflns_number_total             868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00641d2.cif
_cod_data_source_block           1111
_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        886.42(13)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7034353
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 0.64175(11) 1.0000 0.43605(6) 0.0114(3) Uani 1 2 d S
Pb2 Pb 0.55335(13) 1.0000 0.18880(7) 0.0274(4) Uani 1 2 d S
Pb3 Pb 0.85507(13) 1.0000 0.07481(7) 0.0290(4) Uani 1 2 d S
Ba1 Ba 0.92408(16) 1.0000 0.30382(9) 0.0122(4) Uani 1 2 d S
Cl1 Cl 1.0000 1.0000 0.5000 0.0165(19) Uani 1 4 d S
B1 B 0.708(3) 0.5000 0.1741(15) 0.002(5) Uani 1 2 d SU
B2 B 0.274(3) 1.0000 0.3588(18) 0.013(6) Uani 1 2 d SU
B3 B 1.0000 0.5000 0.0000 0.049(15) Uani 1 4 d SU
O1 O 0.7030(13) 0.724(2) 0.3533(7) 0.013(3) Uani 1 1 d .
O2 O 0.4248(19) 1.0000 0.3551(10) 0.015(4) Uani 1 2 d S
O3 O 0.557(2) 0.5000 0.1753(10) 0.016(4) Uani 1 2 d S
O4 O 0.7797(15) 0.722(2) 0.1771(8) 0.020(3) Uani 1 1 d .
O5 O 1.0000 0.210(10) 0.0000 0.052(14) Uani 0.50 2 d SP
O6 O 0.982(4) 0.590(6) 0.064(2) 0.052(10) 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'
Cl Cl 0.1484 0.1585 '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'
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 83.3(4) . .
O2 Pb1 O1 83.3(4) . 6_575
O1 Pb1 O1 82.7(6) . 6_575
O2 Pb1 Ba1 103.6(4) . .
O1 Pb1 Ba1 46.1(3) . .
O1 Pb1 Ba1 46.1(3) 6_575 .
O2 Pb1 Ba1 46.31(12) . 3_445
O1 Pb1 Ba1 46.3(3) . 3_445
O1 Pb1 Ba1 102.9(3) 6_575 3_445
Ba1 Pb1 Ba1 87.74(3) . 3_445
O2 Pb1 Ba1 46.31(12) . 3_455
O1 Pb1 Ba1 102.9(3) . 3_455
O1 Pb1 Ba1 46.3(3) 6_575 3_455
Ba1 Pb1 Ba1 87.74(3) . 3_455
Ba1 Pb1 Ba1 87.68(4) 3_445 3_455
O6 Pb2 O6 24.7(18) 8_465 3_455
O6 Pb2 O4 97.4(9) 8_465 6_575
O6 Pb2 O4 83.4(9) 3_455 6_575
O6 Pb2 O4 83.4(9) 8_465 .
O6 Pb2 O4 97.4(9) 3_455 .
O4 Pb2 O4 69.6(5) 6_575 .
O6 Pb2 O3 97.5(10) 8_465 1_565
O6 Pb2 O3 72.8(10) 3_455 1_565
O4 Pb2 O3 53.3(5) 6_575 1_565
O4 Pb2 O3 122.5(5) . 1_565
O6 Pb2 O3 72.8(10) 8_465 .
O6 Pb2 O3 97.5(10) 3_455 .
O4 Pb2 O3 122.5(5) 6_575 .
O4 Pb2 O3 53.3(5) . .
O3 Pb2 O3 169.4(7) 1_565 .
O6 Pb2 Pb3 43.0(9) 8_465 3_445
O6 Pb2 Pb3 65.4(9) 3_455 3_445
O4 Pb2 Pb3 134.5(3) 6_575 3_445
O4 Pb2 Pb3 82.0(3) . 3_445
O3 Pb2 Pb3 134.1(4) 1_565 3_445
O3 Pb2 Pb3 39.6(4) . 3_445
O6 Pb2 Pb3 65.4(9) 8_465 3_455
O6 Pb2 Pb3 43.0(9) 3_455 3_455
O4 Pb2 Pb3 82.0(3) 6_575 3_455
O4 Pb2 Pb3 134.5(3) . 3_455
O3 Pb2 Pb3 39.6(4) 1_565 3_455
O3 Pb2 Pb3 134.1(4) . 3_455
Pb3 Pb2 Pb3 94.85(4) 3_445 3_455
O6 Pb2 Ba1 128.5(8) 8_465 .
O6 Pb2 Ba1 128.5(8) 3_455 .
O4 Pb2 Ba1 50.4(3) 6_575 .
O4 Pb2 Ba1 50.4(3) . .
O3 Pb2 Ba1 91.4(4) 1_565 .
O3 Pb2 Ba1 91.4(4) . .
Pb3 Pb2 Ba1 129.29(2) 3_445 .
Pb3 Pb2 Ba1 129.29(2) 3_455 .
O6 Pb2 Ba1 129.6(9) 8_465 3_455
O6 Pb2 Ba1 109.2(9) 3_455 3_455
O4 Pb2 Ba1 89.0(3) 6_575 3_455
O4 Pb2 Ba1 143.7(3) . 3_455
O3 Pb2 Ba1 48.8(4) 1_565 3_455
O3 Pb2 Ba1 141.2(4) . 3_455
Pb3 Pb2 Ba1 131.25(5) 3_445 3_455
Pb3 Pb2 Ba1 66.19(3) 3_455 3_455
Ba1 Pb2 Ba1 93.29(4) . 3_455
O6 Pb2 Ba1 109.2(9) 8_465 3_445
O6 Pb2 Ba1 129.6(9) 3_455 3_445
O4 Pb2 Ba1 143.7(3) 6_575 3_445
O4 Pb2 Ba1 89.0(3) . 3_445
O3 Pb2 Ba1 141.2(4) 1_565 3_445
O3 Pb2 Ba1 48.8(4) . 3_445
Pb3 Pb2 Ba1 66.19(3) 3_445 3_445
Pb3 Pb2 Ba1 131.25(5) 3_455 3_445
Ba1 Pb2 Ba1 93.29(4) . 3_445
Ba1 Pb2 Ba1 92.42(4) 3_455 3_445
O3 Pb3 O5 88.7(4) 3 1_565
O3 Pb3 O5 88.7(4) 3 5_765
O5 Pb3 O5 57(2) 1_565 5_765
O3 Pb3 O6 75.1(8) 3 6_575
O5 Pb3 O6 38.2(13) 1_565 6_575
O5 Pb3 O6 92.8(14) 5_765 6_575
O3 Pb3 O6 75.1(8) 3 .
O5 Pb3 O6 92.8(14) 1_565 .
O5 Pb3 O6 38.2(13) 5_765 .
O6 Pb3 O6 121.7(15) 6_575 .
O3 Pb3 O4 74.8(5) 3 6_575
O5 Pb3 O4 113.0(11) 1_565 6_575
O5 Pb3 O4 161.5(6) 5_765 6_575
O6 Pb3 O4 75.0(8) 6_575 6_575
O6 Pb3 O4 139.4(9) . 6_575
O3 Pb3 O4 74.8(5) 3 .
O5 Pb3 O4 161.5(6) 1_565 .
O5 Pb3 O4 113.0(11) 5_765 .
O6 Pb3 O4 139.4(9) 6_575 .
O6 Pb3 O4 75.0(8) . .
O4 Pb3 O4 71.3(6) 6_575 .
O3 Pb3 Pb2 47.62(4) 3 3
O5 Pb3 Pb2 71.6(8) 1_565 3
O5 Pb3 Pb2 112.9(8) 5_765 3
O6 Pb3 Pb2 37.6(8) 6_575 3
O6 Pb3 Pb2 119.6(8) . 3
O4 Pb3 Pb2 49.4(3) 6_575 3
O4 Pb3 Pb2 102.0(3) . 3
O3 Pb3 Pb2 47.62(4) 3 3_545
O5 Pb3 Pb2 112.9(8) 1_565 3_545
O5 Pb3 Pb2 71.6(8) 5_765 3_545
O6 Pb3 Pb2 119.6(8) 6_575 3_545
O6 Pb3 Pb2 37.6(8) . 3_545
O4 Pb3 Pb2 102.0(3) 6_575 3_545
O4 Pb3 Pb2 49.4(3) . 3_545
Pb2 Pb3 Pb2 94.85(4) 3 3_545
O3 Pb3 Ba1 43.0(4) 3 .
O5 Pb3 Ba1 125.6(5) 1_565 .
O5 Pb3 Ba1 125.6(5) 5_765 .
O6 Pb3 Ba1 95.4(8) 6_575 .
O6 Pb3 Ba1 95.4(8) . .
O4 Pb3 Ba1 44.3(3) 6_575 .
O4 Pb3 Ba1 44.3(3) . .
Pb2 Pb3 Ba1 57.78(3) 3 .
Pb2 Pb3 Ba1 57.78(3) 3_545 .
O1 Ba1 O1 63.7(5) . 6_575
O1 Ba1 O3 136.1(4) . 3
O1 Ba1 O3 136.1(4) 6_575 3
O1 Ba1 O4 73.3(4) . .
O1 Ba1 O4 105.7(4) 6_575 .
O3 Ba1 O4 63.7(4) 3 .
O1 Ba1 O4 105.7(4) . 6_575
O1 Ba1 O4 73.3(4) 6_575 6_575
O3 Ba1 O4 63.7(4) 3 6_575
O4 Ba1 O4 63.8(5) . 6_575
O1 Ba1 O1 143.4(5) . 3
O1 Ba1 O1 110.8(2) 6_575 3
O3 Ba1 O1 74.8(4) 3 3
O4 Ba1 O1 137.5(3) . 3
O4 Ba1 O1 106.7(4) 6_575 3
O1 Ba1 O1 110.8(2) . 8_565
O1 Ba1 O1 143.4(5) 6_575 8_565
O3 Ba1 O1 74.8(4) 3 8_565
O4 Ba1 O1 106.7(4) . 8_565
O4 Ba1 O1 137.5(3) 6_575 8_565
O1 Ba1 O1 50.3(5) 3 8_565
O1 Ba1 O2 110.7(4) . 3
O1 Ba1 O2 49.8(4) 6_575 3
O3 Ba1 O2 106.9(3) 3 3
O4 Ba1 O2 136.9(5) . 3
O4 Ba1 O2 74.4(4) 6_575 3
O1 Ba1 O2 63.4(4) 3 3
O1 Ba1 O2 110.9(4) 8_565 3
O1 Ba1 O2 49.8(4) . 3_545
O1 Ba1 O2 110.7(4) 6_575 3_545
O3 Ba1 O2 106.9(3) 3 3_545
O4 Ba1 O2 74.4(4) . 3_545
O4 Ba1 O2 136.9(5) 6_575 3_545
O1 Ba1 O2 110.9(4) 3 3_545
O1 Ba1 O2 63.4(4) 8_565 3_545
O2 Ba1 O2 142.3(7) 3 3_545
O1 Ba1 B2 131.4(5) . 1_655
O1 Ba1 B2 131.4(5) 6_575 1_655
O3 Ba1 B2 71.0(7) 3 1_655
O4 Ba1 B2 122.7(5) . 1_655
O4 Ba1 B2 122.7(5) 6_575 1_655
O1 Ba1 B2 25.2(2) 3 1_655
O1 Ba1 B2 25.2(2) 8_565 1_655
O2 Ba1 B2 87.8(4) 3 1_655
O2 Ba1 B2 87.8(4) 3_545 1_655
O1 Ba1 B2 87.6(5) . 3
O1 Ba1 B2 24.5(5) 6_575 3
O3 Ba1 B2 121.8(5) 3 3
O4 Ba1 B2 120.9(6) . 3
O4 Ba1 B2 69.1(6) 6_575 3
O1 Ba1 B2 88.5(5) 3 3
O1 Ba1 B2 132.2(6) 8_565 3
O2 Ba1 B2 25.6(6) 3 3
O2 Ba1 B2 130.9(5) 3_545 3
B2 Ba1 B2 111.9(6) 1_655 3
O1 Ba1 B2 24.5(5) . 3_545
O1 Ba1 B2 87.6(5) 6_575 3_545
O3 Ba1 B2 121.8(5) 3 3_545
O4 Ba1 B2 69.1(6) . 3_545
O4 Ba1 B2 120.9(6) 6_575 3_545
O1 Ba1 B2 132.2(6) 3 3_545
O1 Ba1 B2 88.5(5) 8_565 3_545
O2 Ba1 B2 130.9(5) 3 3_545
O2 Ba1 B2 25.6(6) 3_545 3_545
B2 Ba1 B2 111.9(6) 1_655 3_545
B2 Ba1 B2 110.7(8) 3 3_545
Ba1 Cl1 Ba1 180.0 . 5_776
O4 B1 O4 122(2) . 6_565
O4 B1 O3 118.8(10) . .
O4 B1 O3 118.8(10) 6_565 .
O1 B2 O1 124(2) 8_465 3_455
O1 B2 O2 117.6(12) 8_465 .
O1 B2 O2 117.6(12) 3_455 .
O1 B2 Ba1 62.2(12) 8_465 1_455
O1 B2 Ba1 62.2(12) 3_455 1_455
O2 B2 Ba1 159.8(19) . 1_455
O1 B2 Ba1 158.6(19) 8_465 3_455
O1 B2 Ba1 58.7(8) 3_455 3_455
O2 B2 Ba1 60.1(6) . 3_455
Ba1 B2 Ba1 111.9(6) 1_455 3_455
O1 B2 Ba1 58.7(8) 8_465 3_445
O1 B2 Ba1 158.6(19) 3_455 3_445
O2 B2 Ba1 60.1(6) . 3_445
Ba1 B2 Ba1 111.9(6) 1_455 3_445
Ba1 B2 Ba1 110.7(8) 3_455 3_445
O6 B3 O6 136(3) . 2_755
O6 B3 O6 180.0(13) . 5_765
O6 B3 O6 44(3) 2_755 5_765
O6 B3 O6 44(3) . 6_565
O6 B3 O6 180.0(13) 2_755 6_565
O6 B3 O6 136(3) 5_765 6_565
O6 B3 O5 67.9(16) . 5_765
O6 B3 O5 67.9(16) 2_755 5_765
O6 B3 O5 112.1(16) 5_765 5_765
O6 B3 O5 112.1(16) 6_565 5_765
O6 B3 O5 112.1(16) . .
O6 B3 O5 112.1(16) 2_755 .
O6 B3 O5 67.9(16) 5_765 .
O6 B3 O5 67.9(16) 6_565 .
O5 B3 O5 180.000(1) 5_765 .
B2 O1 Pb1 135.6(15) 3_545 .
B2 O1 Ba1 96.8(12) 3_545 .
Pb1 O1 Ba1 98.8(4) . .
B2 O1 Ba1 92.6(13) 3_545 3_445
Pb1 O1 Ba1 98.9(4) . 3_445
Ba1 O1 Ba1 143.4(5) . 3_445
B2 O2 Pb1 138.0(17) . .
B2 O2 Ba1 94.3(6) . 3_455
Pb1 O2 Ba1 98.9(4) . 3_455
B2 O2 Ba1 94.3(6) . 3_445
Pb1 O2 Ba1 98.9(4) . 3_445
Ba1 O2 Ba1 142.3(7) 3_455 3_445
B1 O3 Pb3 130.0(15) . 3_445
B1 O3 Pb2 91.7(4) . .
Pb3 O3 Pb2 92.8(4) 3_445 .
B1 O3 Pb2 91.7(4) . 1_545
Pb3 O3 Pb2 92.8(4) 3_445 1_545
Pb2 O3 Pb2 169.4(7) . 1_545
B1 O3 Ba1 127.4(15) . 3_445
Pb3 O3 Ba1 102.7(6) 3_445 3_445
Pb2 O3 Ba1 85.0(4) . 3_445
Pb2 O3 Ba1 85.0(4) 1_545 3_445
B1 O4 Pb3 133.0(14) . .
B1 O4 Pb2 96.2(11) . .
Pb3 O4 Pb2 93.4(4) . .
B1 O4 Ba1 130.2(14) . .
Pb3 O4 Ba1 96.5(4) . .
Pb2 O4 Ba1 84.1(4) . .
B3 O5 O6 47.9(19) . 6_565
B3 O5 O6 47.9(19) . 5_765
O6 O5 O6 96(4) 6_565 5_765
B3 O5 Pb3 118.5(12) . 1_545
O6 O5 Pb3 76.4(12) 6_565 1_545
O6 O5 Pb3 151.1(16) 5_765 1_545
B3 O5 Pb3 118.5(12) . 5_765
O6 O5 Pb3 151.1(16) 6_565 5_765
O6 O5 Pb3 76.4(12) 5_765 5_765
Pb3 O5 Pb3 123(2) 1_545 5_765
O6 O6 B3 67.9(16) 6_565 .
O6 O6 O5 132.1(19) 6_565 5_765
B3 O6 O5 64(2) . 5_765
O6 O6 Pb2 77.7(9) 6_565 3_545
B3 O6 Pb2 138(2) . 3_545
O5 O6 Pb2 143(2) 5_765 3_545
O6 O6 Pb3 150.9(7) 6_565 .
B3 O6 Pb3 123(2) . .
O5 O6 Pb3 65.4(17) 5_765 .
Pb2 O6 Pb3 99.4(13) 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 2.250(19) .
Pb1 O1 2.254(12) .
Pb1 O1 2.254(12) 6_575
Pb1 Ba1 3.8717(17) .
Pb1 Ba1 3.8952(13) 3_445
Pb1 Ba1 3.8952(13) 3_455
Pb2 O6 2.27(4) 8_465
Pb2 O6 2.27(4) 3_455
Pb2 O4 2.629(13) 6_575
Pb2 O4 2.629(13) .
Pb2 O3 2.7095(17) 1_565
Pb2 O3 2.7095(16) .
Pb2 Pb3 3.6637(12) 3_445
Pb2 Pb3 3.6637(12) 3_455
Pb2 Ba1 3.665(2) .
Pb2 Ba1 3.7374(13) 3_455
Pb2 Ba1 3.7374(13) 3_445
Pb3 O3 2.339(19) 3
Pb3 O5 2.37(3) 1_565
Pb3 O5 2.37(3) 5_765
Pb3 O6 2.53(3) 6_575
Pb3 O6 2.53(3) .
Pb3 O4 2.574(12) 6_575
Pb3 O4 2.574(12) .
Pb3 Pb2 3.6637(12) 3
Pb3 Pb2 3.6637(12) 3_545
Pb3 Ba1 4.042(2) .
Ba1 O1 2.821(12) .
Ba1 O1 2.821(11) 6_575
Ba1 O3 2.823(17) 3
Ba1 O4 2.839(14) .
Ba1 O4 2.839(14) 6_575
Ba1 O1 2.848(12) 3
Ba1 O1 2.848(12) 8_565
Ba1 O2 2.851(6) 3
Ba1 O2 2.851(6) 3_545
Ba1 B2 3.22(3) 1_655
Ba1 B2 3.279(16) 3
Ba1 B2 3.279(16) 3_545
Cl1 Ba1 3.4598(16) 5_776
B1 O4 1.369(17) .
B1 O4 1.369(17) 6_565
B1 O3 1.41(3) .
B2 O1 1.371(18) 8_465
B2 O1 1.371(18) 3_455
B2 O2 1.42(3) .
B2 Ba1 3.22(3) 1_455
B2 Ba1 3.279(16) 3_455
B2 Ba1 3.279(16) 3_445
B3 O6 1.29(4) .
B3 O6 1.29(4) 2_755
B3 O6 1.29(4) 5_765
B3 O6 1.29(4) 6_565
B3 O5 1.57(5) 5_765
B3 O5 1.57(5) .
O1 B2 1.371(18) 3_545
O1 Ba1 2.848(12) 3_445
O2 Ba1 2.851(6) 3_455
O2 Ba1 2.851(6) 3_445
O3 Pb3 2.339(19) 3_445
O3 Pb2 2.7095(16) 1_545
O3 Ba1 2.823(17) 3_445
O5 O6 1.61(5) 6_565
O5 O6 1.61(5) 5_765
O5 Pb3 2.37(3) 1_545
O5 Pb3 2.37(3) 5_765
O6 O6 0.97(7) 6_565
O6 O5 1.61(5) 5_765
O6 Pb2 2.27(4) 3_545
