#------------------------------------------------------------------------------
#$Date: 2017-01-24 08:30:31 +0200 (Tue, 24 Jan 2017) $
#$Revision: 190876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227499.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_7227499
loop_
_publ_author_name
'Li, Yan-Yan'
'Wang, Jin-Qiu'
'Liu, Peng-Fei'
'Lin, Hua'
'Chen, Ling'
'Wu, Li-Ming'
_publ_section_title
;
 Centrosymmetric to noncentrosymmetric structural transformation of new
 quaternary selenides induced by isolated dimeric [Sn2Se4] units: from
 Ba8Ga2Sn7Se18 to Ba10Ga2Sn9Se22
;
_journal_issue                   14
_journal_name_full               'RSC Adv.'
_journal_page_first              8082
_journal_paper_doi               10.1039/C6RA27253C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Ba8 Ga2 Se18 Sn7'
_chemical_formula_weight         3490.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.466(9)
_cell_length_b                   9.358(6)
_cell_length_c                   18.136(13)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5205
_cell_measurement_theta_min      2.2460
_cell_volume                     2116(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 27.50
_diffrn_measured_fraction_theta_max 27.50
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15597
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    28.089
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.191
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0415
_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)+(0.0437P)²+8.5302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                2207
_reflns_number_total             2488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27253c2.cif
_cod_data_source_block           1-Ba8Ga2Sn7Se18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7227499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Ba1 Ba 0.33913(4) 0.00401(6) 0.19235(3) 0.02068(16) Uani 1 1 d .
Ba2 Ba 0.32052(4) 0.00064(6) 0.44933(3) 0.02220(16) Uani 1 1 d .
Ga1 Ga 0.09909(10) 0.2500 0.11216(8) 0.0197(3) Uani 1 2 d S
Sn1 Sn 0.43199(16) 0.2500 0.64452(11) 0.0309(4) Uani 0.50 2 d SP
Sn2 Sn 0.07474(7) 0.2500 0.30432(6) 0.0328(3) Uani 1 2 d S
Sn3 Sn 0.02118(7) 0.2500 0.50443(5) 0.0232(2) Uani 1 2 d S
Sn4 Sn 0.39702(8) 0.2500 0.80707(6) 0.0282(2) Uani 1 2 d S
Se1 Se 0.18648(11) 0.2500 0.81704(7) 0.0242(3) Uani 1 2 d S
Se2 Se 0.06445(7) 0.04100(11) 0.18714(5) 0.0228(2) Uani 1 1 d .
Se3 Se 0.49573(9) 0.2500 0.49846(7) 0.0217(3) Uani 1 2 d S
Se4 Se 0.06368(7) 0.53709(10) 0.40390(5) 0.0195(2) Uani 1 1 d .
Se5 Se 0.28095(9) 0.2500 0.31877(7) 0.0189(3) Uani 1 2 d S
Se6 Se 0.28238(9) 0.2500 0.06938(7) 0.0181(3) Uani 1 2 d S
Se7 Se 0.21873(10) 0.2500 0.57202(7) 0.0215(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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'
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
Se6 Ba1 Se1 161.99(4) . 2_554
Se6 Ba1 Se7 90.50(6) . 2_554
Se1 Ba1 Se7 85.02(6) 2_554 2_554
Se6 Ba1 Se4 84.59(4) . 4
Se1 Ba1 Se4 111.02(4) 2_554 4
Se7 Ba1 Se4 75.74(4) 2_554 4
Se6 Ba1 Se5 86.33(6) . .
Se1 Ba1 Se5 90.29(6) 2_554 .
Se7 Ba1 Se5 154.71(4) 2_554 .
Se4 Ba1 Se5 128.73(3) 4 .
Se6 Ba1 Se2 72.33(3) . .
Se1 Ba1 Se2 89.72(3) 2_554 .
Se7 Ba1 Se2 80.63(3) 2_554 .
Se4 Ba1 Se2 146.66(4) 4 .
Se5 Ba1 Se2 74.50(3) . .
Se6 Ba1 Se2 121.11(4) . 6_656
Se1 Ba1 Se2 74.13(4) 2_554 6_656
Se7 Ba1 Se2 130.12(4) 2_554 6_656
Se4 Ba1 Se2 70.75(6) 4 6_656
Se5 Ba1 Se2 71.53(4) . 6_656
Se2 Ba1 Se2 142.03(3) . 6_656
Se6 Ba1 Sn2 75.41(4) . 6_656
Se1 Ba1 Sn2 120.66(4) 2_554 6_656
Se7 Ba1 Sn2 128.74(4) 2_554 6_656
Se4 Ba1 Sn2 54.31(4) 4 6_656
Se5 Ba1 Sn2 74.56(4) . 6_656
Se2 Ba1 Sn2 136.15(4) . 6_656
Se2 Ba1 Sn2 46.54(3) 6_656 6_656
Se6 Ba1 Sn4 125.96(3) . 5_656
Se1 Ba1 Sn4 69.78(4) 2_554 5_656
Se7 Ba1 Sn4 75.96(4) 2_554 5_656
Se4 Ba1 Sn4 41.45(3) 4 5_656
Se5 Ba1 Sn4 125.44(4) . 5_656
Se2 Ba1 Sn4 149.89(3) . 5_656
Se2 Ba1 Sn4 54.44(4) 6_656 5_656
Sn2 Ba1 Sn4 73.94(6) 6_656 5_656
Se6 Ba1 Ba1 45.47(3) . 7_565
Se1 Ba1 Ba1 136.15(3) 2_554 7_565
Se7 Ba1 Ba1 135.96(3) 2_554 7_565
Se4 Ba1 Ba1 96.65(2) 4 7_565
Se5 Ba1 Ba1 46.25(3) . 7_565
Se2 Ba1 Ba1 84.23(2) . 7_565
Se2 Ba1 Ba1 84.445(19) 6_656 7_565
Sn2 Ba1 Ba1 51.92(3) 6_656 7_565
Sn4 Ba1 Ba1 125.85(3) 5_656 7_565
Se6 Ba1 Ba2 132.27(4) . .
Se1 Ba1 Ba2 45.99(3) 2_554 .
Se7 Ba1 Ba2 130.05(4) 2_554 .
Se4 Ba1 Ba2 124.47(3) 4 .
Se5 Ba1 Ba2 46.05(3) . .
Se2 Ba1 Ba2 88.78(2) . .
Se2 Ba1 Ba2 55.20(4) 6_656 .
Sn2 Ba1 Ba2 91.55(2) 6_656 .
Sn4 Ba1 Ba2 91.934(19) 5_656 .
Ba1 Ba1 Ba2 90.387(9) 7_565 .
Se6 Ba1 Ba1 134.53(3) . 7
Se1 Ba1 Ba1 43.85(3) 2_554 7
Se7 Ba1 Ba1 44.04(3) 2_554 7
Se4 Ba1 Ba1 83.35(2) 4 7
Se5 Ba1 Ba1 133.75(3) . 7
Se2 Ba1 Ba1 95.77(2) . 7
Se2 Ba1 Ba1 95.556(19) 6_656 7
Sn2 Ba1 Ba1 128.08(3) 6_656 7
Sn4 Ba1 Ba1 54.15(3) 5_656 7
Ba1 Ba1 Ba1 180.00(3) 7_565 7
Ba2 Ba1 Ba1 89.613(9) . 7
Se3 Ba2 Se4 140.81(3) . 7_565
Se3 Ba2 Se1 134.47(4) . 2_554
Se4 Ba2 Se1 73.96(3) 7_565 2_554
Se3 Ba2 Se5 78.32(5) . .
Se4 Ba2 Se5 75.98(3) 7_565 .
Se1 Ba2 Se5 88.72(6) 2_554 .
Se3 Ba2 Se3 88.11(5) . 5_656
Se4 Ba2 Se3 129.95(4) 7_565 5_656
Se1 Ba2 Se3 74.66(5) 2_554 5_656
Se5 Ba2 Se3 140.46(4) . 5_656
Se3 Ba2 Se6 123.63(5) . 2
Se4 Ba2 Se6 74.10(4) 7_565 2
Se1 Ba2 Se6 88.07(6) 2_554 2
Se5 Ba2 Se6 149.62(4) . 2
Se3 Ba2 Se6 66.85(5) 5_656 2
Se3 Ba2 Se7 66.11(5) . .
Se4 Ba2 Se7 82.99(4) 7_565 .
Se1 Ba2 Se7 156.95(4) 2_554 .
Se5 Ba2 Se7 86.05(6) . .
Se3 Ba2 Se7 122.04(5) 5_656 .
Se6 Ba2 Se7 85.20(6) 2 .
Se3 Ba2 Ga1 92.89(5) . 2
Se4 Ba2 Ga1 111.78(3) 7_565 2
Se1 Ba2 Ga1 97.33(6) 2_554 2
Se5 Ba2 Ga1 171.20(3) . 2
Se3 Ba2 Ga1 37.30(3) 5_656 2
Se6 Ba2 Ga1 37.69(4) 2 2
Se7 Ba2 Ga1 90.74(6) . 2
Se3 Ba2 Ba1 103.34(3) . .
Se4 Ba2 Ba1 78.53(3) 7_565 .
Se1 Ba2 Ba1 44.93(3) 2_554 .
Se5 Ba2 Ba1 45.49(3) . .
Se3 Ba2 Ba1 104.38(3) 5_656 .
Se6 Ba2 Ba1 130.83(3) 2 .
Se7 Ba2 Ba1 130.92(3) . .
Ga1 Ba2 Ba1 138.34(3) 2 .
Se3 Ba2 Ba2 45.31(3) . 7_565
Se4 Ba2 Ba2 96.10(2) 7_565 7_565
Se1 Ba2 Ba2 134.33(3) 2_554 7_565
Se5 Ba2 Ba2 46.03(3) . 7_565
Se3 Ba2 Ba2 133.42(3) 5_656 7_565
Se6 Ba2 Ba2 132.87(3) 2 7_565
Se7 Ba2 Ba2 47.67(3) . 7_565
Ga1 Ba2 Ba2 126.95(3) 2 7_565
Ba1 Ba2 Ba2 89.613(9) . 7_565
Se3 Ba2 Ba2 134.69(3) . 7
Se4 Ba2 Ba2 83.90(2) 7_565 7
Se1 Ba2 Ba2 45.67(3) 2_554 7
Se5 Ba2 Ba2 133.97(3) . 7
Se3 Ba2 Ba2 46.58(3) 5_656 7
Se6 Ba2 Ba2 47.13(3) 2 7
Se7 Ba2 Ba2 132.33(3) . 7
Ga1 Ba2 Ba2 53.05(3) 2 7
Ba1 Ba2 Ba2 90.387(9) . 7
Ba2 Ba2 Ba2 180.00(4) 7_565 7
Se3 Ba2 Ba1 91.86(4) . 2
Se4 Ba2 Ba1 80.13(4) 7_565 2
Se1 Ba2 Ba1 129.38(4) 2_554 2
Se5 Ba2 Ba1 126.01(4) . 2
Se3 Ba2 Ba1 90.99(4) 5_656 2
Se6 Ba2 Ba1 42.72(3) 2 2
Se7 Ba2 Ba1 43.12(3) . 2
Ga1 Ba2 Ba1 53.88(4) 2 2
Ba1 Ba2 Ba1 158.55(2) . 2
Ba2 Ba2 Ba1 90.515(9) 7_565 2
Ba2 Ba2 Ba1 89.485(9) 7 2
Se3 Ga1 Se6 103.95(8) 6_556 .
Se3 Ga1 Se2 112.10(5) 6_556 7_565
Se6 Ga1 Se2 110.46(5) . 7_565
Se3 Ga1 Se2 112.10(5) 6_556 .
Se6 Ga1 Se2 110.46(5) . .
Se2 Ga1 Se2 107.78(9) 7_565 .
Se3 Ga1 Ba2 60.13(5) 6_556 2_554
Se6 Ga1 Ba2 60.89(3) . 2_554
Se2 Ga1 Ba2 163.04(4) 7_565 2_554
Se2 Ga1 Ba2 89.16(6) . 2_554
Se3 Ga1 Ba2 60.13(5) 6_556 8_665
Se6 Ga1 Ba2 60.89(3) . 8_665
Se2 Ga1 Ba2 89.16(6) 7_565 8_665
Se2 Ga1 Ba2 163.04(4) . 8_665
Ba2 Ga1 Ba2 73.90(6) 2_554 8_665
Se3 Sn1 Se2 104.89(5) . 8_666
Se3 Sn1 Se2 104.89(5) . 2
Se2 Sn1 Se2 148.26(9) 8_666 2
Se3 Sn1 Se7 80.38(7) . .
Se2 Sn1 Se7 97.76(5) 8_666 .
Se2 Sn1 Se7 97.76(5) 2 .
Se3 Sn1 Sn4 171.71(9) . .
Se2 Sn1 Sn4 74.47(5) 8_666 .
Se2 Sn1 Sn4 74.47(5) 2 .
Se7 Sn1 Sn4 107.90(7) . .
Se5 Sn2 Se2 96.82(4) . .
Se5 Sn2 Se2 96.82(4) . 7_565
Se2 Sn2 Se2 85.15(7) . 7_565
Se5 Sn2 Ba1 141.38(3) . 6_556
Se2 Sn2 Ba1 63.88(3) . 6_556
Se2 Sn2 Ba1 113.22(4) 7_565 6_556
Se5 Sn2 Ba1 141.38(3) . 4_455
Se2 Sn2 Ba1 113.22(4) . 4_455
Se2 Sn2 Ba1 63.88(3) 7_565 4_455
Ba1 Sn2 Ba1 76.16(6) 6_556 4_455
Se7 Sn3 Se4 94.22(5) . 5_566
Se7 Sn3 Se4 94.22(5) . 3_546
Se4 Sn3 Se4 90.63(7) 5_566 3_546
Se1 Sn4 Se4 97.83(4) . 2_565
Se1 Sn4 Se4 97.83(4) . 8_656
Se4 Sn4 Se4 95.08(7) 2_565 8_656
Se1 Sn4 Sn1 102.35(6) . .
Se4 Sn4 Sn1 128.08(4) 2_565 .
Se4 Sn4 Sn1 128.08(4) 8_656 .
Se1 Sn4 Ba1 143.94(3) . 3_656
Se4 Sn4 Ba1 54.49(3) 2_565 3_656
Se4 Sn4 Ba1 106.46(5) 8_656 3_656
Sn1 Sn4 Ba1 83.34(4) . 3_656
Se1 Sn4 Ba1 143.94(3) . 5_656
Se4 Sn4 Ba1 106.46(5) 2_565 5_656
Se4 Sn4 Ba1 54.49(3) 8_656 5_656
Sn1 Sn4 Ba1 83.34(4) . 5_656
Ba1 Sn4 Ba1 71.71(6) 3_656 5_656
Sn4 Se1 Ba1 92.84(4) . 2
Sn4 Se1 Ba1 92.84(4) . 8_666
Ba1 Se1 Ba1 92.29(7) 2 8_666
Sn4 Se1 Ba2 94.30(4) . 8_666
Ba1 Se1 Ba2 172.66(5) 2 8_666
Ba1 Se1 Ba2 89.08(6) 8_666 8_666
Sn4 Se1 Ba2 94.30(4) . 2
Ba1 Se1 Ba2 89.08(6) 2 2
Ba1 Se1 Ba2 172.66(5) 8_666 2
Ba2 Se1 Ba2 88.66(7) 8_666 2
Ga1 Se2 Sn1 128.38(7) . 2_554
Ga1 Se2 Sn2 81.86(7) . .
Sn1 Se2 Sn2 148.29(6) 2_554 .
Ga1 Se2 Ba1 85.37(4) . .
Sn1 Se2 Ba1 83.98(5) 2_554 .
Sn2 Se2 Ba1 90.21(3) . .
Ga1 Se2 Ba1 124.17(5) . 6_556
Sn1 Se2 Ba1 94.94(5) 2_554 6_556
Sn2 Se2 Ba1 69.58(4) . 6_556
Ba1 Se2 Ba1 139.00(4) . 6_556
Ga1 Se3 Sn1 163.99(7) 6_656 .
Ga1 Se3 Ba2 97.46(5) 6_656 .
Sn1 Se3 Ba2 93.90(5) . .
Ga1 Se3 Ba2 97.46(5) 6_656 7_565
Sn1 Se3 Ba2 93.90(5) . 7_565
Ba2 Se3 Ba2 89.38(6) . 7_565
Ga1 Se3 Ba2 82.57(5) 6_656 3_656
Sn1 Se3 Ba2 85.82(5) . 3_656
Ba2 Se3 Ba2 178.72(3) . 3_656
Ba2 Se3 Ba2 91.89(5) 7_565 3_656
Ga1 Se3 Ba2 82.57(5) 6_656 5_656
Sn1 Se3 Ba2 85.82(5) . 5_656
Ba2 Se3 Ba2 91.89(5) . 5_656
Ba2 Se3 Ba2 178.72(3) 7_565 5_656
Ba2 Se3 Ba2 86.84(6) 3_656 5_656
Sn4 Se4 Sn3 85.97(6) 2_564 5_566
Sn4 Se4 Ba1 84.06(4) 2_564 4_455
Sn3 Se4 Ba1 94.36(5) 5_566 4_455
Sn4 Se4 Ba2 93.71(4) 2_564 7_565
Sn3 Se4 Ba2 106.98(4) 5_566 7_565
Ba1 Se4 Ba2 158.37(4) 4_455 7_565
Sn2 Se5 Ba1 98.45(4) . 7_565
Sn2 Se5 Ba1 98.45(4) . .
Ba1 Se5 Ba1 87.50(6) 7_565 .
Sn2 Se5 Ba2 102.56(4) . 7_565
Ba1 Se5 Ba2 88.46(6) 7_565 7_565
Ba1 Se5 Ba2 158.97(5) . 7_565
Sn2 Se5 Ba2 102.56(4) . .
Ba1 Se5 Ba2 158.97(5) 7_565 .
Ba1 Se5 Ba2 88.46(6) . .
Ba2 Se5 Ba2 87.95(6) 7_565 .
Ga1 Se6 Ba1 89.17(5) . 7_565
Ga1 Se6 Ba1 89.17(5) . .
Ba1 Se6 Ba1 89.07(6) 7_565 .
Ga1 Se6 Ba2 81.42(5) . 2_554
Ba1 Se6 Ba2 170.53(4) 7_565 2_554
Ba1 Se6 Ba2 91.84(5) . 2_554
Ga1 Se6 Ba2 81.42(5) . 8_665
Ba1 Se6 Ba2 91.84(5) 7_565 8_665
Ba1 Se6 Ba2 170.53(4) . 8_665
Ba2 Se6 Ba2 85.74(6) 2_554 8_665
Sn3 Se7 Sn1 179.85(7) . .
Sn3 Se7 Ba1 95.67(4) . 8_666
Sn1 Se7 Ba1 84.43(5) . 8_666
Sn3 Se7 Ba1 95.67(4) . 2
Sn1 Se7 Ba1 84.43(5) . 2
Ba1 Se7 Ba1 91.93(6) 8_666 2
Sn3 Se7 Ba2 92.39(5) . 7_565
Sn1 Se7 Ba2 87.50(5) . 7_565
Ba1 Se7 Ba2 91.12(5) 8_666 7_565
Ba1 Se7 Ba2 171.06(4) 2 7_565
Sn3 Se7 Ba2 92.39(5) . .
Sn1 Se7 Ba2 87.50(5) . .
Ba1 Se7 Ba2 171.06(4) 8_666 .
Ba1 Se7 Ba2 91.12(5) 2 .
Ba2 Se7 Ba2 84.67(6) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se6 3.2824(18) .
Ba1 Se1 3.2963(19) 2_554
Ba1 Se7 3.3065(19) 2_554
Ba1 Se4 3.321(2) 4
Ba1 Se5 3.3289(19) .
Ba1 Se2 3.443(3) .
Ba1 Se2 3.576(2) 6_656
Ba1 Sn2 3.732(2) 6_656
Ba1 Sn4 4.058(2) 5_656
Ba1 Ba1 4.604(3) 7_565
Ba1 Ba2 4.667(3) .
Ba1 Ba1 4.754(3) 7
Ba2 Se3 3.3182(18) .
Ba2 Se4 3.325(2) 7_565
Ba2 Se1 3.356(2) 2_554
Ba2 Se5 3.3609(19) .
Ba2 Se3 3.4124(18) 5_656
Ba2 Se6 3.4477(18) 2
Ba2 Se7 3.4651(19) .
Ba2 Ga1 3.902(2) 2
Ba2 Ba2 4.667(3) 7_565
Ba2 Ba2 4.691(3) 7
Ba2 Ba1 4.836(3) 2
Ga1 Se3 2.384(2) 6_556
Ga1 Se6 2.413(2) .
Ga1 Se2 2.4210(18) 7_565
Ga1 Se2 2.4210(18) .
Ga1 Ba2 3.902(2) 2_554
Ga1 Ba2 3.902(2) 8_665
Sn1 Se3 2.766(3) .
Sn1 Se2 2.831(2) 8_666
Sn1 Se2 2.831(2) 2
Sn1 Se7 2.966(3) .
Sn1 Sn4 2.980(3) .
Sn2 Se5 2.584(2) .
Sn2 Se2 2.8910(19) .
Sn2 Se2 2.8910(19) 7_565
Sn2 Ba1 3.732(2) 6_556
Sn2 Ba1 3.732(2) 4_455
Sn3 Se7 2.751(2) .
Sn3 Se4 2.8024(16) 5_566
Sn3 Se4 2.8024(16) 3_546
Sn4 Se1 2.631(3) .
Sn4 Se4 2.7007(17) 2_565
Sn4 Se4 2.7007(17) 8_656
Sn4 Ba1 4.058(2) 3_656
Sn4 Ba1 4.058(2) 5_656
Se1 Ba1 3.2963(19) 2
Se1 Ba1 3.2963(19) 8_666
Se1 Ba2 3.356(2) 8_666
Se1 Ba2 3.356(2) 2
Se2 Sn1 2.831(2) 2_554
Se2 Ba1 3.576(2) 6_556
Se3 Ga1 2.384(2) 6_656
Se3 Ba2 3.3182(18) 7_565
Se3 Ba2 3.4124(18) 3_656
Se3 Ba2 3.4124(18) 5_656
Se4 Sn4 2.7007(17) 2_564
Se4 Sn3 2.8024(16) 5_566
Se4 Ba1 3.321(2) 4_455
Se4 Ba2 3.325(2) 7_565
Se5 Ba1 3.3289(19) 7_565
Se5 Ba2 3.3609(19) 7_565
Se6 Ba1 3.2824(18) 7_565
Se6 Ba2 3.4477(18) 2_554
Se6 Ba2 3.4477(18) 8_665
Se7 Ba1 3.3065(19) 8_666
Se7 Ba1 3.3065(19) 2
Se7 Ba2 3.4651(19) 7_565
