#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342935.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_4342935
loop_
_publ_author_name
'Li, Yan-Yan'
'Li, Bing-Xuan'
'Zhang, Ge'
'Zhou, Liu-Jiang'
'Lin, Hua'
'Shen, Jin-Ni'
'Zhang, Cheng-Yi'
'Chen, Ling'
'Wu, Li-Ming'
_publ_section_title
;
 Syntheses, Characterization, and Optical Properties of Centrosymmetric
 Ba3(BS3)1.5(MS3)0.5 and Noncentrosymmetric Ba3(BQ3)(SbQ3).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4761
_journal_page_last               4767
_journal_paper_doi               10.1021/acs.inorgchem.5b00189
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'B Ba3 Sb Se6'
_chemical_formula_weight         1018.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_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            9
_cell_length_a                   17.720(4)
_cell_length_b                   17.720(4)
_cell_length_c                   11.251(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3059.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24060
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    26.543
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3852.2
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.770
_refine_diff_density_min         -2.372
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.000065(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0249
_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)+(0.0210P)²+34.1445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2563
_reflns_number_total             2602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00189_si_002.cif
_cod_data_source_block           3-Ba3BSbSe6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342932--4342935.cif.
;
_cod_original_cell_volume        3059.6(13)
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               4342935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, 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
Ba1 Ba 0.53180(4) 0.0000 0.19612(6) 0.01836(14) Uani 1 2 d S
Ba2 Ba 0.15621(3) 0.33466(3) 0.19270(4) 0.02225(11) Uani 1 1 d .
Ba3 Ba 0.17441(4) 0.52657(4) 0.5000 0.01880(14) Uani 1 2 d S
Ba4 Ba 0.85573(5) 0.0000 0.5000 0.01511(18) Uani 1 4 d S
B1 B 0.0000 0.6514(11) 0.5000 0.021(4) Uani 1 4 d SU
B2 B 0.3615(9) 0.0000 0.0000 0.010(3) Uiso 1 4 d S
B3 B 0.6924(10) 0.0000 0.0000 0.017(3) Uani 1 4 d SU
Sb1' Sb 0.3054(10) 0.3895(7) 0.5000 0.049(3) Uani 0.0937(6) 2 d SP
Sb1 Sb 0.27132(8) 0.0000 0.5000 0.0422(5) Uani 0.8127(12) 4 d SP
Sb2 Sb 0.0000 0.0000 0.18434(11) 0.0161(2) Uani 1 6 d S
Sb3 Sb 0.3333 0.6667 0.19209(7) 0.02100(19) Uani 1 3 d S
Se1 Se 0.14110(15) 0.32546(14) 0.5000 0.0171(4) Uani 0.50 2 d SP
Se2 Se 0.36353(8) 0.0000 0.32463(12) 0.0467(4) Uani 1 2 d S
Se3 Se 0.12637(6) 0.0000 0.29838(10) 0.0172(2) Uani 1 2 d S
Se4 Se 0.31896(5) 0.53373(5) 0.30493(7) 0.01910(17) Uani 1 1 d .
Se5 Se 0.54188(8) 0.0000 0.5000 0.0183(3) Uani 1 4 d S
Se6 Se 0.70323(7) 0.0000 0.34220(11) 0.0373(3) Uani 1 2 d S
Se7 Se 0.31298(7) 0.42159(7) 0.0000 0.0180(2) Uani 1 2 d S
Se8 Se 0.80034(9) 0.0000 0.0000 0.0255(4) Uani 1 4 d S
Se9 Se 0.24547(8) 0.0000 0.0000 0.0159(3) Uani 1 4 d S
Se10 Se 0.11187(8) 0.46706(8) 0.0000 0.0263(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
B B 0.0013 0.0007 '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'
Sb Sb -0.5866 1.5461 '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
Se7 Ba1 Se7 60.81(4) 2_655 9_655
Se7 Ba1 Se2 141.35(3) 2_655 .
Se7 Ba1 Se2 141.35(3) 9_655 .
Se7 Ba1 Se5 129.85(3) 2_655 .
Se7 Ba1 Se5 129.85(3) 9_655 .
Se2 Ba1 Se5 67.12(4) . .
Se7 Ba1 Se6 80.87(3) 2_655 .
Se7 Ba1 Se6 80.87(3) 9_655 .
Se2 Ba1 Se6 125.72(4) . .
Se5 Ba1 Se6 58.60(3) . .
Se7 Ba1 Se10 70.30(3) 2_655 3
Se7 Ba1 Se10 99.01(3) 9_655 3
Se2 Ba1 Se10 74.15(3) . 3
Se5 Ba1 Se10 131.13(3) . 3
Se6 Ba1 Se10 146.37(2) . 3
Se7 Ba1 Se10 99.01(3) 2_655 7
Se7 Ba1 Se10 70.30(3) 9_655 7
Se2 Ba1 Se10 74.15(3) . 7
Se5 Ba1 Se10 131.13(3) . 7
Se6 Ba1 Se10 146.37(2) . 7
Se10 Ba1 Se10 58.39(4) 3 7
Se7 Ba1 Se4 125.48(3) 2_655 12_655
Se7 Ba1 Se4 69.63(2) 9_655 12_655
Se2 Ba1 Se4 92.12(2) . 12_655
Se5 Ba1 Se4 69.451(18) . 12_655
Se6 Ba1 Se4 69.901(17) . 12_655
Se10 Ba1 Se4 141.85(3) 3 12_655
Se10 Ba1 Se4 83.78(3) 7 12_655
Se7 Ba1 Se4 69.63(2) 2_655 2_655
Se7 Ba1 Se4 125.48(3) 9_655 2_655
Se2 Ba1 Se4 92.12(2) . 2_655
Se5 Ba1 Se4 69.451(18) . 2_655
Se6 Ba1 Se4 69.901(17) . 2_655
Se10 Ba1 Se4 83.78(3) 3 2_655
Se10 Ba1 Se4 141.85(3) 7 2_655
Se4 Ba1 Se4 133.05(3) 12_655 2_655
Se7 Ba1 Ba1 47.929(19) 2_655 4
Se7 Ba1 Ba1 47.929(19) 9_655 4
Se2 Ba1 Ba1 115.87(3) . 4
Se5 Ba1 Ba1 177.01(3) . 4
Se6 Ba1 Ba1 118.41(2) . 4
Se10 Ba1 Ba1 51.177(19) 3 4
Se10 Ba1 Ba1 51.177(19) 7 4
Se4 Ba1 Ba1 109.920(17) 12_655 4
Se4 Ba1 Ba1 109.920(17) 2_655 4
Se7 Ba1 Ba3 167.75(3) 2_655 7_556
Se7 Ba1 Ba3 113.17(2) 9_655 7_556
Se2 Ba1 Ba3 50.28(2) . 7_556
Se5 Ba1 Ba3 44.166(19) . 7_556
Se6 Ba1 Ba3 87.70(3) . 7_556
Se10 Ba1 Ba3 121.92(3) 3 7_556
Se10 Ba1 Ba3 88.06(3) 7 7_556
Se4 Ba1 Ba3 44.994(16) 12_655 7_556
Se4 Ba1 Ba3 110.54(3) 2_655 7_556
Ba1 Ba1 Ba3 137.454(13) 4 7_556
Se7 Ba1 Ba3 113.17(2) 2_655 3
Se7 Ba1 Ba3 167.75(3) 9_655 3
Se2 Ba1 Ba3 50.28(2) . 3
Se5 Ba1 Ba3 44.166(19) . 3
Se6 Ba1 Ba3 87.70(3) . 3
Se10 Ba1 Ba3 88.06(3) 3 3
Se10 Ba1 Ba3 121.92(3) 7 3
Se4 Ba1 Ba3 110.54(3) 12_655 3
Se4 Ba1 Ba3 44.994(16) 2_655 3
Ba1 Ba1 Ba3 137.454(13) 4 3
Ba3 Ba1 Ba3 70.44(2) 7_556 3
Se9 Ba2 Se7 96.00(3) 2 .
Se9 Ba2 Se6 141.30(4) 2 3_665
Se7 Ba2 Se6 83.36(3) . 3_665
Se9 Ba2 Se2 78.70(3) 2 2
Se7 Ba2 Se2 142.16(3) . 2
Se6 Ba2 Se2 123.77(3) 3_665 2
Se9 Ba2 Se1 128.17(4) 2 .
Se7 Ba2 Se1 135.82(4) . .
Se6 Ba2 Se1 62.35(4) 3_665 .
Se2 Ba2 Se1 61.42(4) 2 .
Se9 Ba2 Se4 143.92(3) 2 .
Se7 Ba2 Se4 71.52(3) . .
Se6 Ba2 Se4 72.46(3) 3_665 .
Se2 Ba2 Se4 90.77(2) 2 .
Se1 Ba2 Se4 72.06(4) . .
Se9 Ba2 Se3 71.54(3) 2 2
Se7 Ba2 Se3 139.38(3) . 2
Se6 Ba2 Se3 83.92(3) 3_665 2
Se2 Ba2 Se3 74.84(3) 2 2
Se1 Ba2 Se3 67.25(4) . 2
Se4 Ba2 Se3 138.93(3) . 2
Se9 Ba2 Se10 59.82(3) 2 .
Se7 Ba2 Se10 72.46(3) . .
Se6 Ba2 Se10 150.68(4) 3_665 .
Se2 Ba2 Se10 72.65(3) 2 .
Se1 Ba2 Se10 126.98(4) . .
Se4 Ba2 Se10 84.11(3) . .
Se3 Ba2 Se10 125.30(3) 2 .
Se9 Ba2 Se8 71.69(3) 2 3_665
Se7 Ba2 Se8 59.59(3) . 3_665
Se6 Ba2 Se8 74.92(3) 3_665 3_665
Se2 Ba2 Se8 145.84(3) 2 3_665
Se1 Ba2 Se8 127.53(4) . 3_665
Se4 Ba2 Se8 123.26(3) . 3_665
Se3 Ba2 Se8 79.86(3) 2 3_665
Se10 Ba2 Se8 105.27(3) . 3_665
Se9 Ba2 Ba2 47.969(13) 2 4
Se7 Ba2 Ba2 48.034(18) . 4
Se6 Ba2 Ba2 120.24(2) 3_665 4
Se2 Ba2 Ba2 115.91(2) 2 4
Se1 Ba2 Ba2 176.13(4) . 4
Se4 Ba2 Ba2 111.210(17) . 4
Se3 Ba2 Ba2 109.67(2) 2 4
Se10 Ba2 Ba2 52.470(18) . 4
Se8 Ba2 Ba2 52.799(13) 3_665 4
Se9 Ba2 Ba3 124.94(3) 2 .
Se7 Ba2 Ba3 114.30(3) . .
Se6 Ba2 Ba3 89.25(3) 3_665 .
Se2 Ba2 Ba3 48.89(2) 2 .
Se1 Ba2 Ba3 44.18(4) . .
Se4 Ba2 Ba3 44.480(16) . .
Se3 Ba2 Ba3 103.91(3) 2 .
Se10 Ba2 Ba3 85.97(3) . .
Se8 Ba2 Ba3 163.36(2) 3_665 .
Ba2 Ba2 Ba3 136.759(13) 4 .
Se9 Ba2 Ba4 114.59(3) 2 3_665
Se7 Ba2 Ba4 123.11(3) . 3_665
Se6 Ba2 Ba4 42.71(3) 3_665 3_665
Se2 Ba2 Ba4 92.21(3) 2 3_665
Se1 Ba2 Ba4 42.87(4) . 3_665
Se4 Ba2 Ba4 100.08(2) . 3_665
Se3 Ba2 Ba4 44.052(18) 2 3_665
Se10 Ba2 Ba4 164.43(2) . 3_665
Se8 Ba2 Ba4 85.10(2) 3_665 3_665
Ba2 Ba2 Ba4 136.569(13) 4 3_665
Ba3 Ba2 Ba4 86.66(2) . 3_665
Se5 Ba3 Se4 75.53(2) 2 6_566
Se5 Ba3 Se4 75.53(2) 2 3_565
Se4 Ba3 Se4 83.50(4) 6_566 3_565
Se5 Ba3 Se1 115.28(5) 2 .
Se4 Ba3 Se1 137.933(19) 6_566 .
Se4 Ba3 Se1 137.933(19) 3_565 .
Se5 Ba3 Se4 138.285(19) 2 4_556
Se4 Ba3 Se4 71.69(3) 6_566 4_556
Se4 Ba3 Se4 124.36(3) 3_565 4_556
Se1 Ba3 Se4 76.14(3) . 4_556
Se5 Ba3 Se4 138.285(19) 2 .
Se4 Ba3 Se4 124.36(3) 6_566 .
Se4 Ba3 Se4 71.69(3) 3_565 .
Se1 Ba3 Se4 76.14(3) . .
Se4 Ba3 Se4 82.55(4) 4_556 .
Se5 Ba3 Se2 65.98(3) 2 2
Se4 Ba3 Se2 141.00(3) 6_566 2
Se4 Ba3 Se2 92.55(3) 3_565 2
Se1 Ba3 Se2 60.95(4) . 2
Se4 Ba3 Se2 136.93(3) 4_556 2
Se4 Ba3 Se2 90.27(3) . 2
Se5 Ba3 Se2 65.98(3) 2 5_556
Se4 Ba3 Se2 92.55(3) 6_566 5_556
Se4 Ba3 Se2 141.00(3) 3_565 5_556
Se1 Ba3 Se2 60.95(4) . 5_556
Se4 Ba3 Se2 90.27(3) 4_556 5_556
Se4 Ba3 Se2 136.93(3) . 5_556
Se2 Ba3 Se2 66.75(4) 2 5_556
Se5 Ba3 Sb1 82.21(3) 2 2
Se4 Ba3 Sb1 131.50(2) 6_566 2
Se4 Ba3 Sb1 131.50(2) 3_565 2
Se1 Ba3 Sb1 33.06(4) . 2
Se4 Ba3 Sb1 100.82(2) 4_556 2
Se4 Ba3 Sb1 100.82(2) . 2
Se2 Ba3 Sb1 38.96(2) 2 2
Se2 Ba3 Sb1 38.96(2) 5_556 2
Se5 Ba3 Sb1' 35.7(2) 2 3_565
Se4 Ba3 Sb1' 52.18(11) 6_566 3_565
Se4 Ba3 Sb1' 52.18(11) 3_565 3_565
Se1 Ba3 Sb1' 151.0(2) . 3_565
Se4 Ba3 Sb1' 123.72(13) 4_556 3_565
Se4 Ba3 Sb1' 123.72(13) . 3_565
Se2 Ba3 Sb1' 95.45(18) 2 3_565
Se2 Ba3 Sb1' 95.45(18) 5_556 3_565
Sb1 Ba3 Sb1' 117.9(2) 2 3_565
Se5 Ba3 Ba3 152.06(3) 2 2_665
Se4 Ba3 Ba3 83.768(17) 6_566 2_665
Se4 Ba3 Ba3 83.768(17) 3_565 2_665
Se1 Ba3 Ba3 92.66(4) . 2_665
Se4 Ba3 Ba3 45.537(19) 4_556 2_665
Se4 Ba3 Ba3 45.537(19) . 2_665
Se2 Ba3 Ba3 134.53(2) 2 2_665
Se2 Ba3 Ba3 134.53(2) 5_556 2_665
Sb1 Ba3 Ba3 125.73(3) 2 2_665
Sb1' Ba3 Ba3 116.4(2) 3_565 2_665
Se5 Ba3 Ba3 92.06(3) 2 3_565
Se4 Ba3 Ba3 46.09(2) 6_566 3_565
Se4 Ba3 Ba3 46.09(2) 3_565 3_565
Se1 Ba3 Ba3 152.66(4) . 3_565
Se4 Ba3 Ba3 83.439(17) 4_556 3_565
Se4 Ba3 Ba3 83.439(17) . 3_565
Se2 Ba3 Ba3 138.01(3) 2 3_565
Se2 Ba3 Ba3 138.01(3) 5_556 3_565
Sb1 Ba3 Ba3 174.27(3) 2 3_565
Sb1' Ba3 Ba3 56.4(2) 3_565 3_565
Ba3 Ba3 Ba3 60.0 2_665 3_565
Se6 Ba4 Se6 66.61(5) . 4_556
Se6 Ba4 Se1 65.98(4) . 2_655
Se6 Ba4 Se1 65.98(4) 4_556 2_655
Se6 Ba4 Se1 65.98(4) . 9_656
Se6 Ba4 Se1 65.98(4) 4_556 9_656
Se1 Ba4 Se1 121.72(9) 2_655 9_656
Se6 Ba4 Se3 137.61(3) . 5_656
Se6 Ba4 Se3 89.23(3) 4_556 5_656
Se1 Ba4 Se3 136.27(2) 2_655 5_656
Se1 Ba4 Se3 72.53(3) 9_656 5_656
Se6 Ba4 Se3 89.23(3) . 3_655
Se6 Ba4 Se3 137.61(3) 4_556 3_655
Se1 Ba4 Se3 72.53(3) 2_655 3_655
Se1 Ba4 Se3 136.27(2) 9_656 3_655
Se3 Ba4 Se3 128.58(4) 5_656 3_655
Se6 Ba4 Se3 89.23(3) . 2_655
Se6 Ba4 Se3 137.61(3) 4_556 2_655
Se1 Ba4 Se3 136.27(2) 2_655 2_655
Se1 Ba4 Se3 72.53(3) 9_656 2_655
Se3 Ba4 Se3 86.45(4) 5_656 2_655
Se3 Ba4 Se3 71.67(4) 3_655 2_655
Se6 Ba4 Se3 137.61(3) . 6_656
Se6 Ba4 Se3 89.23(3) 4_556 6_656
Se1 Ba4 Se3 72.53(3) 2_655 6_656
Se1 Ba4 Se3 136.27(2) 9_656 6_656
Se3 Ba4 Se3 71.67(4) 5_656 6_656
Se3 Ba4 Se3 86.45(4) 3_655 6_656
Se3 Ba4 Se3 128.58(4) 2_655 6_656
Se6 Ba4 Sb1' 38.12(10) . 2_655
Se6 Ba4 Sb1' 38.12(10) 4_556 2_655
Se1 Ba4 Sb1' 41.1(2) 2_655 2_655
Se1 Ba4 Sb1' 80.6(2) 9_656 2_655
Se3 Ba4 Sb1' 127.30(11) 5_656 2_655
Se3 Ba4 Sb1' 102.16(16) 3_655 2_655
Se3 Ba4 Sb1' 127.30(11) 2_655 2_655
Se3 Ba4 Sb1' 102.16(16) 6_656 2_655
Se6 Ba4 Sb1' 38.12(10) . 9_656
Se6 Ba4 Sb1' 38.12(10) 4_556 9_656
Se1 Ba4 Sb1' 80.6(2) 2_655 9_656
Se1 Ba4 Sb1' 41.1(2) 9_656 9_656
Se3 Ba4 Sb1' 102.16(16) 5_656 9_656
Se3 Ba4 Sb1' 127.30(11) 3_655 9_656
Se3 Ba4 Sb1' 102.16(16) 2_655 9_656
Se3 Ba4 Sb1' 127.30(11) 6_656 9_656
Sb1' Ba4 Sb1' 39.5(4) 2_655 9_656
Se6 Ba4 Ba4 136.369(18) . 3_765
Se6 Ba4 Ba4 136.369(18) 4_556 3_765
Se1 Ba4 Ba4 149.14(4) 2_655 3_765
Se1 Ba4 Ba4 89.14(4) 9_656 3_765
Se3 Ba4 Ba4 48.055(19) 5_656 3_765
Se3 Ba4 Ba4 85.24(2) 3_655 3_765
Se3 Ba4 Ba4 48.055(19) 2_655 3_765
Se3 Ba4 Ba4 85.24(2) 6_656 3_765
Sb1' Ba4 Ba4 169.7(2) 2_655 3_765
Sb1' Ba4 Ba4 130.3(2) 9_656 3_765
Se6 Ba4 Ba4 136.369(18) . 2_645
Se6 Ba4 Ba4 136.369(18) 4_556 2_645
Se1 Ba4 Ba4 89.14(4) 2_655 2_645
Se1 Ba4 Ba4 149.14(4) 9_656 2_645
Se3 Ba4 Ba4 85.24(2) 5_656 2_645
Se3 Ba4 Ba4 48.055(19) 3_655 2_645
Se3 Ba4 Ba4 85.24(2) 2_655 2_645
Se3 Ba4 Ba4 48.055(19) 6_656 2_645
Sb1' Ba4 Ba4 130.3(2) 2_655 2_645
Sb1' Ba4 Ba4 169.7(2) 9_656 2_645
Ba4 Ba4 Ba4 60.0 3_765 2_645
Sb1' B1 Sb1' 178(2) 8_566 3_565
Sb1' B1 Se5 90.9(10) 8_566 2
Sb1' B1 Se5 90.9(10) 3_565 2
Sb1' B1 Se6 89.6(5) 8_566 5_556
Sb1' B1 Se6 89.6(5) 3_565 5_556
Se5 B1 Se6 117.4(5) 2 5_556
Sb1' B1 Se6 89.6(5) 8_566 2
Sb1' B1 Se6 89.6(5) 3_565 2
Se5 B1 Se6 117.4(5) 2 2
Se6 B1 Se6 125.3(10) 5_556 2
Se10 B2 Se10 125.8(8) 7 3
Se10 B2 Se9 117.1(4) 7 .
Se10 B2 Se9 117.1(4) 3 .
Se8 B3 Se7 122.4(4) . 9_655
Se8 B3 Se7 122.4(4) . 2_655
Se7 B3 Se7 115.2(9) 9_655 2_655
B1 Sb1' Se5 55.7(10) 2_665 3_665
B1 Sb1' Se6 57.4(5) 2_665 3_665
Se5 Sb1' Se6 91.0(4) 3_665 3_665
B1 Sb1' Se6 57.4(5) 2_665 6_666
Se5 Sb1' Se6 91.0(4) 3_665 6_666
Se6 Sb1' Se6 96.9(4) 3_665 6_666
B1 Sb1' Se1 128.2(11) 2_665 .
Se5 Sb1' Se1 176.1(5) 3_665 .
Se6 Sb1' Se1 91.6(4) 3_665 .
Se6 Sb1' Se1 91.6(4) 6_666 .
B1 Sb1' Sb1' 0.9(10) 2_665 7_556
Se5 Sb1' Sb1' 56.6(3) 3_665 7_556
Se6 Sb1' Sb1' 57.0(3) 3_665 7_556
Se6 Sb1' Sb1' 57.0(3) 6_666 7_556
Se1 Sb1' Sb1' 127.2(2) . 7_556
B1 Sb1' Ba4 71.2(10) 2_665 3_665
Se5 Sb1' Ba4 126.9(4) 3_665 3_665
Se6 Sb1' Ba4 57.3(2) 3_665 3_665
Se6 Sb1' Ba4 57.3(2) 6_666 3_665
Se1 Sb1' Ba4 57.0(2) . 3_665
Sb1' Sb1' Ba4 70.3(2) 7_556 3_665
B1 Sb1' Ba3 109.2(11) 2_665 2_665
Se5 Sb1' Ba3 53.5(2) 3_665 2_665
Se6 Sb1' Ba3 122.9(3) 3_665 2_665
Se6 Sb1' Ba3 122.9(3) 6_666 2_665
Se1 Sb1' Ba3 122.6(4) . 2_665
Sb1' Sb1' Ba3 110.1(2) 7_556 2_665
Ba4 Sb1' Ba3 179.6(4) 3_665 2_665
Se1 Sb1 Se1 164.70(13) 3 7_556
Se1 Sb1 Se2 94.87(4) 3 4_556
Se1 Sb1 Se2 94.87(4) 7_556 4_556
Se1 Sb1 Se2 94.87(4) 3 .
Se1 Sb1 Se2 94.87(4) 7_556 .
Se2 Sb1 Se2 100.74(8) 4_556 .
Se1 Sb1 Ba3 139.60(8) 3 7_556
Se1 Sb1 Ba3 55.70(6) 7_556 7_556
Se2 Sb1 Ba3 61.68(3) 4_556 7_556
Se2 Sb1 Ba3 61.68(3) . 7_556
Se1 Sb1 Ba3 55.70(6) 3 3
Se1 Sb1 Ba3 139.60(8) 7_556 3
Se2 Sb1 Ba3 61.68(3) 4_556 3
Se2 Sb1 Ba3 61.68(3) . 3
Ba3 Sb1 Ba3 83.90(3) 7_556 3
Se3 Sb2 Se3 97.43(5) 2 .
Se3 Sb2 Se3 97.43(5) 2 3
Se3 Sb2 Se3 97.43(5) . 3
Se4 Sb3 Se4 97.76(3) 3_565 2_665
Se4 Sb3 Se4 97.76(3) 3_565 .
Se4 Sb3 Se4 97.76(3) 2_665 .
Sb1 Se1 Sb1' 179.6(3) 2 .
Sb1 Se1 Ba4 98.51(8) 2 3_665
Sb1' Se1 Ba4 81.9(3) . 3_665
Sb1 Se1 Ba3 91.24(8) 2 .
Sb1' Se1 Ba3 88.3(3) . .
Ba4 Se1 Ba3 170.25(8) 3_665 .
Sb1 Se1 Ba2 93.74(4) 2 4_556
Sb1' Se1 Ba2 86.26(4) . 4_556
Ba4 Se1 Ba2 90.42(4) 3_665 4_556
Ba3 Se1 Ba2 88.93(4) . 4_556
Sb1 Se1 Ba2 93.74(4) 2 .
Sb1' Se1 Ba2 86.26(4) . .
Ba4 Se1 Ba2 90.42(4) 3_665 .
Ba3 Se1 Ba2 88.93(4) . .
Ba2 Se1 Ba2 172.27(8) 4_556 .
Sb1 Se2 Ba1 155.50(6) . .
Sb1 Se2 Ba2 88.89(4) . 3
Ba1 Se2 Ba2 108.14(3) . 3
Sb1 Se2 Ba2 88.89(4) . 10
Ba1 Se2 Ba2 108.14(3) . 10
Ba2 Se2 Ba2 89.75(4) 3 10
Sb1 Se2 Ba3 79.36(4) . 7_556
Ba1 Se2 Ba3 84.43(3) . 7_556
Ba2 Se2 Ba3 167.41(4) 3 7_556
Ba2 Se2 Ba3 85.576(17) 10 7_556
Sb1 Se2 Ba3 79.36(4) . 3
Ba1 Se2 Ba3 84.43(3) . 3
Ba2 Se2 Ba3 85.576(17) 3 3
Ba2 Se2 Ba3 167.41(4) 10 3
Ba3 Se2 Ba3 96.54(4) 7_556 3
Sb2 Se3 Ba4 95.09(3) . 3_665
Sb2 Se3 Ba4 95.09(3) . 2_545
Ba4 Se3 Ba4 83.89(4) 3_665 2_545
Sb2 Se3 Ba2 113.53(3) . 3
Ba4 Se3 Ba2 150.86(4) 3_665 3
Ba4 Se3 Ba2 88.08(2) 2_545 3
Sb2 Se3 Ba2 113.53(3) . 10
Ba4 Se3 Ba2 88.08(2) 3_665 10
Ba4 Se3 Ba2 150.86(4) 2_545 10
Ba2 Se3 Ba2 85.45(3) 3 10
Sb3 Se4 Ba3 95.46(3) . 2_665
Sb3 Se4 Ba3 94.72(3) . .
Ba3 Se4 Ba3 88.37(3) 2_665 .
Sb3 Se4 Ba2 113.59(3) . .
Ba3 Se4 Ba2 150.93(3) 2_665 .
Ba3 Se4 Ba2 88.21(3) . .
Sb3 Se4 Ba1 112.07(3) . 3_665
Ba3 Se4 Ba1 84.58(3) 2_665 3_665
Ba3 Se4 Ba1 152.80(3) . 3_665
Ba2 Se4 Ba1 85.40(2) . 3_665
B1 Se5 Sb1' 33.4(3) 3 9_656
B1 Se5 Sb1' 33.4(3) 3 2_655
Sb1' Se5 Sb1' 66.7(5) 9_656 2_655
B1 Se5 Ba3 124.16(3) 3 3
Sb1' Se5 Ba3 157.5(3) 9_656 3
Sb1' Se5 Ba3 90.8(3) 2_655 3
B1 Se5 Ba3 124.16(3) 3 7_556
Sb1' Se5 Ba3 90.8(3) 9_656 7_556
Sb1' Se5 Ba3 157.5(3) 2_655 7_556
Ba3 Se5 Ba3 111.67(5) 3 7_556
B1 Se5 Ba1 92.99(3) 3 4_556
Sb1' Se5 Ba1 92.50(2) 9_656 4_556
Sb1' Se5 Ba1 92.50(2) 2_655 4_556
Ba3 Se5 Ba1 88.322(16) 3 4_556
Ba3 Se5 Ba1 88.322(16) 7_556 4_556
B1 Se5 Ba1 92.99(3) 3 .
Sb1' Se5 Ba1 92.50(2) 9_656 .
Sb1' Se5 Ba1 92.50(2) 2_655 .
Ba3 Se5 Ba1 88.322(16) 3 .
Ba3 Se5 Ba1 88.322(16) 7_556 .
Ba1 Se5 Ba1 174.02(5) 4_556 .
B1 Se6 Sb1' 33.0(3) 3 9_656
B1 Se6 Sb1' 33.0(3) 3 2_655
Sb1' Se6 Sb1' 66.0(6) 9_656 2_655
B1 Se6 Ba4 84.1(5) 3 .
Sb1' Se6 Ba4 84.6(3) 9_656 .
Sb1' Se6 Ba4 84.6(3) 2_655 .
B1 Se6 Ba2 124.92(2) 3 2_655
Sb1' Se6 Ba2 157.9(3) 9_656 2_655
Sb1' Se6 Ba2 91.9(3) 2_655 2_655
Ba4 Se6 Ba2 92.80(3) . 2_655
B1 Se6 Ba2 124.92(2) 3 12_655
Sb1' Se6 Ba2 91.9(3) 9_656 12_655
Sb1' Se6 Ba2 157.9(3) 2_655 12_655
Ba4 Se6 Ba2 92.80(3) . 12_655
Ba2 Se6 Ba2 110.15(4) 2_655 12_655
B1 Se6 Ba1 91.0(5) 3 .
Sb1' Se6 Ba1 91.3(3) 9_656 .
Sb1' Se6 Ba1 91.3(3) 2_655 .
Ba4 Se6 Ba1 175.11(5) . .
Ba2 Se6 Ba1 90.00(3) 2_655 .
Ba2 Se6 Ba1 90.00(3) 12_655 .
B3 Se7 Ba2 85.5(3) 3_665 4
B3 Se7 Ba2 85.5(3) 3_665 .
Ba2 Se7 Ba2 83.93(4) 4 .
B3 Se7 Ba1 82.2(3) 3_665 3_665
Ba2 Se7 Ba1 167.70(4) 4 3_665
Ba2 Se7 Ba1 94.64(2) . 3_665
B3 Se7 Ba1 82.2(3) 3_665 6_665
Ba2 Se7 Ba1 94.64(2) 4 6_665
Ba2 Se7 Ba1 167.70(4) . 6_665
Ba1 Se7 Ba1 84.14(4) 3_665 6_665
B3 Se8 Ba2 76.93(3) . 5_655
B3 Se8 Ba2 76.93(3) . 12_655
Ba2 Se8 Ba2 153.86(5) 5_655 12_655
B3 Se8 Ba2 76.93(3) . 9_655
Ba2 Se8 Ba2 99.59(3) 5_655 9_655
Ba2 Se8 Ba2 74.40(3) 12_655 9_655
B3 Se8 Ba2 76.93(3) . 2_655
Ba2 Se8 Ba2 74.40(3) 5_655 2_655
Ba2 Se8 Ba2 99.59(3) 12_655 2_655
Ba2 Se8 Ba2 153.86(5) 9_655 2_655
B2 Se9 Ba2 86.52(3) . 10
B2 Se9 Ba2 86.52(3) . 6
Ba2 Se9 Ba2 173.05(6) 10 6
B2 Se9 Ba2 86.52(3) . 3
Ba2 Se9 Ba2 95.51(3) 10 3
Ba2 Se9 Ba2 84.06(3) 6 3
B2 Se9 Ba2 86.52(3) . 7
Ba2 Se9 Ba2 84.06(3) 10 7
Ba2 Se9 Ba2 95.51(3) 6 7
Ba2 Se9 Ba2 173.05(6) 3 7
B2 Se10 Ba1 81.0(3) 2 5
B2 Se10 Ba1 81.0(3) 2 2
Ba1 Se10 Ba1 77.65(4) 5 2
B2 Se10 Ba2 79.6(3) 2 4
Ba1 Se10 Ba2 100.31(2) 5 4
Ba1 Se10 Ba2 160.52(4) 2 4
B2 Se10 Ba2 79.6(3) 2 .
Ba1 Se10 Ba2 160.52(4) 5 .
Ba1 Se10 Ba2 100.31(2) 2 .
Ba2 Se10 Ba2 75.06(4) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se7 3.2931(11) 2_655
Ba1 Se7 3.2931(11) 9_655
Ba1 Se2 3.3139(16) .
Ba1 Se5 3.4236(12) .
Ba1 Se6 3.4539(15) .
Ba1 Se10 3.5197(13) 3
Ba1 Se10 3.5197(13) 7
Ba1 Se4 3.5933(11) 12_655
Ba1 Se4 3.5933(11) 2_655
Ba1 Ba1 4.4131(18) 4
Ba1 Ba3 4.6407(11) 7_556
Ba1 Ba3 4.6407(11) 3
Ba2 Se9 3.2381(7) 2
Ba2 Se7 3.2422(11) .
Ba2 Se6 3.3402(10) 3_665
Ba2 Se2 3.3976(12) 2
Ba2 Se1 3.4654(11) .
Ba2 Se4 3.4904(11) .
Ba2 Se3 3.5331(12) 2
Ba2 Se10 3.5590(13) .
Ba2 Se8 3.5858(9) 3_665
Ba2 Ba2 4.3361(16) 4
Ba2 Ba3 4.7462(11) .
Ba2 Ba4 4.7610(11) 3_665
Ba3 Se5 3.2347(13) 2
Ba3 Se4 3.2959(11) 6_566
Ba3 Se4 3.2959(11) 3_565
Ba3 Se1 3.308(2) .
Ba3 Se4 3.3271(11) 4_556
Ba3 Se4 3.3271(11) .
Ba3 Se2 3.5864(13) 2
Ba3 Se2 3.5864(13) 5_556
Ba3 Sb1 4.0039(16) 2
Ba3 Sb1' 4.024(12) 3_565
Ba3 Ba3 4.6161(16) 2_665
Ba3 Ba3 4.6161(16) 3_565
Ba4 Se6 3.2335(16) .
Ba4 Se6 3.2335(16) 4_556
Ba4 Se1 3.239(2) 2_655
Ba4 Se1 3.239(2) 9_656
Ba4 Se3 3.3123(11) 5_656
Ba4 Se3 3.3123(11) 3_655
Ba4 Se3 3.3123(11) 2_655
Ba4 Se3 3.3123(11) 6_656
Ba4 Sb1' 3.825(12) 2_655
Ba4 Sb1' 3.825(12) 9_656
Ba4 Ba4 4.4280(18) 3_765
Ba4 Ba4 4.4280(18) 2_645
B1 Sb1' 1.292(13) 8_566
B1 Sb1' 1.292(13) 3_565
B1 Se5 1.940(19) 2
B1 Se6 1.999(9) 5_556
B1 Se6 1.999(9) 2
B2 Se10 1.929(7) 7
B2 Se10 1.929(7) 3
B2 Se9 2.056(16) .
B3 Se8 1.912(18) .
B3 Se7 1.974(10) 9_655
B3 Se7 1.974(10) 2_655
Sb1' B1 1.292(13) 2_665
Sb1' Se5 2.348(15) 3_665
Sb1' Se6 2.372(7) 3_665
Sb1' Se6 2.372(7) 6_666
Sb1' Se1 2.541(15) .
Sb1' Sb1' 2.58(3) 7_556
Sb1' Ba4 3.825(12) 3_665
Sb1' Ba3 4.024(12) 2_665
Sb1 Se1 2.185(2) 3
Sb1 Se1 2.185(2) 7_556
Sb1 Se2 2.5618(17) 4_556
Sb1 Se2 2.5618(17) .
Sb1 Ba3 4.0039(16) 7_556
Sb1 Ba3 4.0039(15) 3
Sb2 Se3 2.5808(13) 2
Sb2 Se3 2.5808(13) .
Sb2 Se3 2.5808(13) 3
Sb3 Se4 2.5741(10) 3_565
Sb3 Se4 2.5741(10) 2_665
Sb3 Se4 2.5741(10) .
Se1 Sb1 2.185(2) 2
Se1 Ba4 3.239(2) 3_665
Se1 Ba2 3.4654(11) 4_556
Se2 Ba2 3.3976(12) 3
Se2 Ba2 3.3976(12) 10
Se2 Ba3 3.5864(12) 7_556
Se2 Ba3 3.5864(12) 3
Se3 Ba4 3.3123(11) 3_665
Se3 Ba4 3.3123(11) 2_545
Se3 Ba2 3.5331(12) 3
Se3 Ba2 3.5331(12) 10
Se4 Ba3 3.2959(11) 2_665
Se4 Ba1 3.5933(11) 3_665
Se5 B1 1.940(19) 3
Se5 Sb1' 2.348(15) 9_656
Se5 Sb1' 2.348(15) 2_655
Se5 Ba3 3.2347(12) 3
Se5 Ba3 3.2347(12) 7_556
Se5 Ba1 3.4236(12) 4_556
Se6 B1 1.999(9) 3
Se6 Sb1' 2.372(7) 9_656
Se6 Sb1' 2.372(7) 2_655
Se6 Ba2 3.3402(10) 2_655
Se6 Ba2 3.3402(10) 12_655
Se7 B3 1.974(10) 3_665
Se7 Ba2 3.2422(11) 4
Se7 Ba1 3.2931(11) 3_665
Se7 Ba1 3.2931(11) 6_665
Se8 Ba2 3.5858(9) 5_655
Se8 Ba2 3.5858(9) 12_655
Se8 Ba2 3.5858(9) 9_655
Se8 Ba2 3.5858(9) 2_655
Se9 Ba2 3.2381(7) 10
Se9 Ba2 3.2381(7) 6
Se9 Ba2 3.2381(7) 3
Se9 Ba2 3.2381(7) 7
Se10 B2 1.929(7) 2
Se10 Ba1 3.5197(13) 5
Se10 Ba1 3.5197(13) 2
Se10 Ba2 3.5590(13) 4
