#------------------------------------------------------------------------------
#$Date: 2021-02-19 01:18:11 +0200 (Fri, 19 Feb 2021) $
#$Revision: 262080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003867.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_4003867
loop_
_publ_author_name
'Lin, Yuan'
'Wang, Guan-E'
'Li, Lina'
'Hu, Chun-Li'
'Lin, Shisheng'
'Mao, Jiang-Gao'
_publ_section_title
;
 Rare-Earth-Free Barium Borostannate with Deep-Blue Light Emission
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00002
_journal_year                    2021
_chemical_formula_sum            'B6 Ba7 O18 Sn'
_chemical_formula_weight         1432.93
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.088(3)
_cell_length_b                   13.088(3)
_cell_length_c                   9.592(5)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.7813
_cell_volume                     1422.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω 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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3837
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    15.662
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocklike
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.442
_refine_ls_extinction_coef       0.0049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         725
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0290
_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)+(0.0254P)²+15.8387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                713
_reflns_number_total             725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1c00002_si_002.cif
_cod_data_source_block           Ba7Sn(BO3)6
_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/ACS/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 
;
_cod_original_cell_volume        1422.9(8)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4003867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ba1 Ba 0.09719(3) 0.29765(3) 0.13712(4) 0.0082(2) Uani 1 1 d . . .
Ba2 Ba 0.0000 0.0000 0.5000 0.0092(2) Uani 1 6 d S . .
Sn1 Sn -0.3333 0.3333 0.3333 0.0039(2) Uani 1 6 d S . .
B1 B -0.1999(5) 0.2766(5) 0.0856(7) 0.0077(11) Uani 1 1 d U . .
O1 O -0.0864(4) 0.3271(4) 0.0358(5) 0.0122(8) Uani 1 1 d . . .
O2 O -0.2952(3) 0.1991(3) 0.0090(4) 0.0105(8) Uani 1 1 d . . .
O3 O -0.2160(3) 0.3017(3) 0.2240(4) 0.0083(8) Uani 1 1 d . . .
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'
Sn Sn -0.6537 1.4246 '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'
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
O2 Ba1 O2 161.54(12) 11 13_455 ?
O2 Ba1 O3 124.06(12) 11 15 ?
O2 Ba1 O3 74.36(12) 13_455 15 ?
O2 Ba1 O1 74.33(12) 11 . ?
O2 Ba1 O1 94.15(12) 13_455 . ?
O3 Ba1 O1 132.64(12) 15 . ?
O2 Ba1 O1 90.66(13) 11 6_455 ?
O2 Ba1 O1 73.38(12) 13_455 6_455 ?
O3 Ba1 O1 132.95(13) 15 6_455 ?
O1 Ba1 O1 83.05(5) . 6_455 ?
O2 Ba1 O1 115.97(12) 11 15 ?
O2 Ba1 O1 73.73(12) 13_455 15 ?
O3 Ba1 O1 49.75(12) 15 15 ?
O1 Ba1 O1 166.88(7) . 15 ?
O1 Ba1 O1 88.54(12) 6_455 15 ?
O2 Ba1 O3 93.25(12) 11 8_554 ?
O2 Ba1 O3 98.93(12) 13_455 8_554 ?
O3 Ba1 O3 57.88(14) 15 8_554 ?
O1 Ba1 O3 79.81(12) . 8_554 ?
O1 Ba1 O3 160.67(11) 6_455 8_554 ?
O1 Ba1 O3 106.61(11) 15 8_554 ?
O2 Ba1 O1 48.79(11) 11 11 ?
O2 Ba1 O1 147.85(11) 13_455 11 ?
O3 Ba1 O1 76.92(10) 15 11 ?
O1 Ba1 O1 116.08(3) . 11 ?
O1 Ba1 O1 118.69(15) 6_455 11 ?
O1 Ba1 O1 76.82(10) 15 11 ?
O3 Ba1 O1 77.34(11) 8_554 11 ?
O2 Ba1 B1 131.99(13) 11 15 ?
O2 Ba1 B1 63.50(14) 13_455 15 ?
O3 Ba1 B1 26.68(15) 15 15 ?
O1 Ba1 B1 150.23(13) . 15 ?
O1 Ba1 B1 106.82(15) 6_455 15 ?
O1 Ba1 B1 25.94(13) 15 15 ?
O3 Ba1 B1 84.40(14) 8_554 15 ?
O1 Ba1 B1 84.35(13) 11 15 ?
O2 Ba1 B1 25.03(14) 11 11 ?
O2 Ba1 B1 173.05(13) 13_455 11 ?
O3 Ba1 B1 99.04(14) 15 11 ?
O1 Ba1 B1 91.97(14) . 11 ?
O1 Ba1 B1 110.69(14) 6_455 11 ?
O1 Ba1 B1 100.43(14) 15 11 ?
O3 Ba1 B1 78.91(14) 8_554 11 ?
O1 Ba1 B1 25.31(13) 11 11 ?
B1 Ba1 B1 109.61(18) 15 11 ?
O2 Ba1 O3 139.17(12) 11 13_455 ?
O2 Ba1 O3 46.97(12) 13_455 13_455 ?
O3 Ba1 O3 61.51(14) 15 13_455 ?
O1 Ba1 O3 76.96(11) . 13_455 ?
O1 Ba1 O3 114.03(11) 6_455 13_455 ?
O1 Ba1 O3 97.50(10) 15 13_455 ?
O3 Ba1 O3 53.20(14) 8_554 13_455 ?
O1 Ba1 O3 126.67(10) 11 13_455 ?
B1 Ba1 O3 73.37(13) 15 13_455 ?
B1 Ba1 O3 131.91(13) 11 13_455 ?
O2 Ba1 B1 152.70(14) 11 13_455 ?
O2 Ba1 B1 23.99(15) 13_455 13_455 ?
O3 Ba1 B1 73.21(12) 15 13_455 ?
O1 Ba1 B1 78.62(13) . 13_455 ?
O1 Ba1 B1 89.65(14) 6_455 13_455 ?
O1 Ba1 B1 91.33(13) 15 13_455 ?
O3 Ba1 B1 78.30(14) 8_554 13_455 ?
O1 Ba1 B1 148.42(13) 11 13_455 ?
B1 Ba1 B1 73.5(2) 15 13_455 ?
B1 Ba1 B1 156.5(2) 11 13_455 ?
O3 Ba1 B1 25.11(14) 13_455 13_455 ?
O2 Ba2 O2 180.00(13) 9_445 15 ?
O2 Ba2 O2 84.04(13) 9_445 8 ?
O2 Ba2 O2 95.96(13) 15 8 ?
O2 Ba2 O2 95.96(13) 9_445 14_445 ?
O2 Ba2 O2 84.04(13) 15 14_445 ?
O2 Ba2 O2 180.00(16) 8 14_445 ?
O2 Ba2 O2 84.04(13) 9_445 7_545 ?
O2 Ba2 O2 95.96(13) 15 7_545 ?
O2 Ba2 O2 84.04(13) 8 7_545 ?
O2 Ba2 O2 95.96(13) 14_445 7_545 ?
O2 Ba2 O2 95.96(13) 9_445 13_455 ?
O2 Ba2 O2 84.04(13) 15 13_455 ?
O2 Ba2 O2 95.96(13) 8 13_455 ?
O2 Ba2 O2 84.04(13) 14_445 13_455 ?
O2 Ba2 O2 180.0 7_545 13_455 ?
O2 Ba2 B1 61.53(13) 9_445 8 ?
O2 Ba2 B1 118.47(13) 15 8 ?
O2 Ba2 B1 23.71(13) 8 8 ?
O2 Ba2 B1 156.29(13) 14_445 8 ?
O2 Ba2 B1 89.31(14) 7_545 8 ?
O2 Ba2 B1 90.69(14) 13_455 8 ?
O2 Ba2 B1 118.47(14) 9_445 14_445 ?
O2 Ba2 B1 61.53(13) 15 14_445 ?
O2 Ba2 B1 156.29(13) 8 14_445 ?
O2 Ba2 B1 23.71(13) 14_445 14_445 ?
O2 Ba2 B1 90.69(14) 7_545 14_445 ?
O2 Ba2 B1 89.31(14) 13_455 14_445 ?
B1 Ba2 B1 180.0 8 14_445 ?
O2 Ba2 B1 23.71(13) 9_445 9_445 ?
O2 Ba2 B1 156.29(13) 15 9_445 ?
O2 Ba2 B1 89.31(14) 8 9_445 ?
O2 Ba2 B1 90.69(14) 14_445 9_445 ?
O2 Ba2 B1 61.53(13) 7_545 9_445 ?
O2 Ba2 B1 118.47(13) 13_455 9_445 ?
B1 Ba2 B1 71.55(17) 8 9_445 ?
B1 Ba2 B1 108.45(17) 14_445 9_445 ?
O2 Ba2 B1 156.29(13) 9_445 15 ?
O2 Ba2 B1 23.71(13) 15 15 ?
O2 Ba2 B1 90.69(14) 8 15 ?
O2 Ba2 B1 89.31(14) 14_445 15 ?
O2 Ba2 B1 118.47(13) 7_545 15 ?
O2 Ba2 B1 61.53(13) 13_455 15 ?
B1 Ba2 B1 108.45(17) 8 15 ?
B1 Ba2 B1 71.55(17) 14_445 15 ?
B1 Ba2 B1 180.0 9_445 15 ?
O2 Ba2 B1 89.31(14) 9_445 7_545 ?
O2 Ba2 B1 90.69(14) 15 7_545 ?
O2 Ba2 B1 61.52(13) 8 7_545 ?
O2 Ba2 B1 118.48(13) 14_445 7_545 ?
O2 Ba2 B1 23.71(13) 7_545 7_545 ?
O2 Ba2 B1 156.29(14) 13_455 7_545 ?
B1 Ba2 B1 71.55(17) 8 7_545 ?
B1 Ba2 B1 108.45(17) 14_445 7_545 ?
B1 Ba2 B1 71.55(17) 9_445 7_545 ?
B1 Ba2 B1 108.45(17) 15 7_545 ?
O2 Ba2 B1 90.69(14) 9_445 13_455 ?
O2 Ba2 B1 89.31(14) 15 13_455 ?
O2 Ba2 B1 118.48(13) 8 13_455 ?
O2 Ba2 B1 61.52(13) 14_445 13_455 ?
O2 Ba2 B1 156.29(14) 7_545 13_455 ?
O2 Ba2 B1 23.71(13) 13_455 13_455 ?
B1 Ba2 B1 108.45(17) 8 13_455 ?
B1 Ba2 B1 71.55(17) 14_445 13_455 ?
B1 Ba2 B1 108.45(17) 9_445 13_455 ?
B1 Ba2 B1 71.55(17) 15 13_455 ?
B1 Ba2 B1 180.0 7_545 13_455 ?
O3 Sn1 O3 180.0 16_455 . ?
O3 Sn1 O3 96.51(15) 16_455 18 ?
O3 Sn1 O3 83.49(15) . 18 ?
O3 Sn1 O3 83.49(15) 16_455 3_455 ?
O3 Sn1 O3 96.51(15) . 3_455 ?
O3 Sn1 O3 180.0 18 3_455 ?
O3 Sn1 O3 83.49(15) 16_455 2_565 ?
O3 Sn1 O3 96.51(15) . 2_565 ?
O3 Sn1 O3 83.49(15) 18 2_565 ?
O3 Sn1 O3 96.51(15) 3_455 2_565 ?
O3 Sn1 O3 96.51(15) 16_455 17_445 ?
O3 Sn1 O3 83.49(15) . 17_445 ?
O3 Sn1 O3 96.51(15) 18 17_445 ?
O3 Sn1 O3 83.49(15) 3_455 17_445 ?
O3 Sn1 O3 180.0 2_565 17_445 ?
O3 Sn1 Ba1 119.69(11) 16_455 13_455 ?
O3 Sn1 Ba1 60.31(11) . 13_455 ?
O3 Sn1 Ba1 131.76(11) 18 13_455 ?
O3 Sn1 Ba1 48.24(11) 3_455 13_455 ?
O3 Sn1 Ba1 128.13(12) 2_565 13_455 ?
O3 Sn1 Ba1 51.87(12) 17_445 13_455 ?
O3 Sn1 Ba1 128.13(12) 16_455 6_455 ?
O3 Sn1 Ba1 51.87(12) . 6_455 ?
O3 Sn1 Ba1 60.31(11) 18 6_455 ?
O3 Sn1 Ba1 119.69(11) 3_455 6_455 ?
O3 Sn1 Ba1 131.76(11) 2_565 6_455 ?
O3 Sn1 Ba1 48.24(11) 17_445 6_455 ?
Ba1 Sn1 Ba1 72.018(12) 13_455 6_455 ?
O3 Sn1 Ba1 131.76(11) 16_455 14_455 ?
O3 Sn1 Ba1 48.24(11) . 14_455 ?
O3 Sn1 Ba1 51.87(12) 18 14_455 ?
O3 Sn1 Ba1 128.13(12) 3_455 14_455 ?
O3 Sn1 Ba1 60.31(11) 2_565 14_455 ?
O3 Sn1 Ba1 119.69(11) 17_445 14_455 ?
Ba1 Sn1 Ba1 107.985(12) 13_455 14_455 ?
Ba1 Sn1 Ba1 72.018(12) 6_455 14_455 ?
O3 Sn1 Ba1 48.24(11) 16_455 5_455 ?
O3 Sn1 Ba1 131.76(11) . 5_455 ?
O3 Sn1 Ba1 128.13(12) 18 5_455 ?
O3 Sn1 Ba1 51.87(12) 3_455 5_455 ?
O3 Sn1 Ba1 119.69(11) 2_565 5_455 ?
O3 Sn1 Ba1 60.31(11) 17_445 5_455 ?
Ba1 Sn1 Ba1 72.017(12) 13_455 5_455 ?
Ba1 Sn1 Ba1 107.984(12) 6_455 5_455 ?
Ba1 Sn1 Ba1 180.0 14_455 5_455 ?
O3 Sn1 Ba1 60.31(11) 16_455 4_455 ?
O3 Sn1 Ba1 119.69(11) . 4_455 ?
O3 Sn1 Ba1 48.24(11) 18 4_455 ?
O3 Sn1 Ba1 131.76(11) 3_455 4_455 ?
O3 Sn1 Ba1 51.87(12) 2_565 4_455 ?
O3 Sn1 Ba1 128.13(12) 17_445 4_455 ?
Ba1 Sn1 Ba1 180.0 13_455 4_455 ?
Ba1 Sn1 Ba1 107.983(12) 6_455 4_455 ?
Ba1 Sn1 Ba1 72.017(12) 14_455 4_455 ?
Ba1 Sn1 Ba1 107.982(12) 5_455 4_455 ?
O3 Sn1 Ba1 51.87(12) 16_455 15_455 ?
O3 Sn1 Ba1 128.13(12) . 15_455 ?
O3 Sn1 Ba1 119.69(11) 18 15_455 ?
O3 Sn1 Ba1 60.31(11) 3_455 15_455 ?
O3 Sn1 Ba1 48.24(11) 2_565 15_455 ?
O3 Sn1 Ba1 131.76(11) 17_445 15_455 ?
Ba1 Sn1 Ba1 107.983(12) 13_455 15_455 ?
Ba1 Sn1 Ba1 180.0 6_455 15_455 ?
Ba1 Sn1 Ba1 107.983(12) 14_455 15_455 ?
Ba1 Sn1 Ba1 72.016(12) 5_455 15_455 ?
Ba1 Sn1 Ba1 72.016(12) 4_455 15_455 ?
O2 B1 O1 122.5(6) . . ?
O2 B1 O3 119.5(5) . . ?
O1 B1 O3 117.8(5) . . ?
O2 B1 Ba1 149.5(4) . 14_455 ?
O1 B1 Ba1 66.8(3) . 14_455 ?
O3 B1 Ba1 62.2(3) . 14_455 ?
O2 B1 Ba1 54.8(3) . 12 ?
O1 B1 Ba1 74.0(3) . 12 ?
O3 B1 Ba1 149.5(4) . 12 ?
Ba1 B1 Ba1 140.3(2) 14_455 12 ?
O2 B1 Ba1 52.9(3) . 13_455 ?
O1 B1 Ba1 146.4(3) . 13_455 ?
O3 B1 Ba1 75.2(3) . 13_455 ?
Ba1 B1 Ba1 137.1(2) 14_455 13_455 ?
Ba1 B1 Ba1 81.09(14) 12 13_455 ?
O2 B1 Ba2 51.6(3) . 4_454 ?
O1 B1 Ba2 101.8(4) . 4_454 ?
O3 B1 Ba2 119.0(3) . 4_454 ?
Ba1 B1 Ba2 99.40(15) 14_455 4_454 ?
Ba1 B1 Ba2 82.31(16) 12 4_454 ?
Ba1 B1 Ba2 96.80(16) 13_455 4_454 ?
B1 O1 Ba1 127.6(3) . . ?
B1 O1 Ba1 135.6(4) . 8_554 ?
Ba1 O1 Ba1 96.61(12) . 8_554 ?
B1 O1 Ba1 87.3(3) . 14_455 ?
Ba1 O1 Ba1 97.66(14) . 14_455 ?
Ba1 O1 Ba1 91.46(12) 8_554 14_455 ?
B1 O1 Ba1 80.7(3) . 12 ?
Ba1 O1 Ba1 94.72(11) . 12 ?
Ba1 O1 Ba1 92.69(13) 8_554 12 ?
Ba1 O1 Ba1 166.40(15) 14_455 12 ?
B1 O2 Ba1 100.2(3) . 12 ?
B1 O2 Ba2 104.7(3) . 4_454 ?
Ba1 O2 Ba2 106.80(15) 12 4_454 ?
B1 O2 Ba1 103.1(3) . 13_455 ?
Ba1 O2 Ba1 104.12(13) 12 13_455 ?
Ba2 O2 Ba1 133.37(15) 4_454 13_455 ?
B1 O3 Sn1 137.6(3) . . ?
B1 O3 Ba1 91.1(3) . 14_455 ?
Sn1 O3 Ba1 98.02(14) . 14_455 ?
B1 O3 Ba1 125.2(3) . 6_455 ?
Sn1 O3 Ba1 94.11(15) . 6_455 ?
Ba1 O3 Ba1 99.35(12) 14_455 6_455 ?
B1 O3 Ba1 79.7(3) . 13_455 ?
Sn1 O3 Ba1 85.68(12) . 13_455 ?
Ba1 O3 Ba1 169.57(17) 14_455 13_455 ?
Ba1 O3 Ba1 90.06(10) 6_455 13_455 ?
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
Ba1 O2 2.633(4) 11 ?
Ba1 O2 2.673(4) 13_455 ?
Ba1 O3 2.775(4) 15 ?
Ba1 O1 2.792(4) . ?
Ba1 O1 2.813(4) 6_455 ?
Ba1 O1 2.886(4) 15 ?
Ba1 O3 2.905(4) 8_554 ?
Ba1 O1 3.090(4) 11 ?
Ba1 B1 3.137(6) 15 ?
Ba1 B1 3.172(6) 11 ?
Ba1 O3 3.209(4) 13_455 ?
Ba1 B1 3.266(6) 13_455 ?
Ba2 O2 2.656(4) 9_445 ?
Ba2 O2 2.656(4) 15 ?
Ba2 O2 2.656(4) 8 ?
Ba2 O2 2.656(4) 14_445 ?
Ba2 O2 2.656(4) 7_545 ?
Ba2 O2 2.656(4) 13_455 ?
Ba2 B1 3.279(6) 8 ?
Ba2 B1 3.279(6) 14_445 ?
Ba2 B1 3.279(6) 9_445 ?
Ba2 B1 3.279(6) 15 ?
Ba2 B1 3.279(6) 7_545 ?
Ba2 B1 3.279(6) 13_455 ?
Sn1 O3 2.066(4) 16_455 ?
Sn1 O3 2.066(4) . ?
Sn1 O3 2.066(4) 18 ?
Sn1 O3 2.066(4) 3_455 ?
Sn1 O3 2.066(4) 2_565 ?
Sn1 O3 2.066(4) 17_445 ?
Sn1 Ba1 3.6835(8) 13_455 ?
Sn1 Ba1 3.6835(8) 6_455 ?
Sn1 Ba1 3.6835(8) 14_455 ?
Sn1 Ba1 3.6836(8) 5_455 ?
Sn1 Ba1 3.6836(8) 4_455 ?
Sn1 Ba1 3.6836(8) 15_455 ?
B1 O2 1.363(8) . ?
B1 O1 1.374(7) . ?
B1 O3 1.409(8) . ?
B1 Ba1 3.137(6) 14_455 ?
B1 Ba1 3.172(6) 12 ?
B1 Ba1 3.266(6) 13_455 ?
B1 Ba2 3.279(6) 4_454 ?
O1 Ba1 2.813(4) 8_554 ?
O1 Ba1 2.886(4) 14_455 ?
O1 Ba1 3.090(4) 12 ?
O2 Ba1 2.633(4) 12 ?
O2 Ba2 2.656(4) 4_454 ?
O2 Ba1 2.673(4) 13_455 ?
O3 Ba1 2.775(4) 14_455 ?
O3 Ba1 2.905(4) 6_455 ?
O3 Ba1 3.209(4) 13_455 ?
