 
data_p212121 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba6 Se13 Sn6' 
_chemical_formula_weight          2562.66 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 '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' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    P212121 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    9.2998(19) 
_cell_length_b                    12.384(3) 
_cell_length_c                    26.896(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3097.8(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     13019
_cell_measurement_theta_min       2.2356 
_cell_measurement_theta_max       31.5022 
 
_exptl_crystal_description        'chip' 
_exptl_crystal_colour             'black' 
_exptl_crystal_size_max           0.1950 
_exptl_crystal_size_mid           0.1800 
_exptl_crystal_size_min           0.1500 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     5.495 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4312 
_exptl_absorpt_coefficient_mu     27.502 
_exptl_absorpt_correction_type    numerical  
_exptl_absorpt_correction_T_min   0.005 
_exptl_absorpt_correction_T_max   0.020
_exptl_absorpt_process_details    'face indexed'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       153(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Rotating Anode'
_diffrn_radiation_monochromator   'Graphite Monochromator' 
_diffrn_measurement_device_type   'Rigaku AFC10 diffractometer'
_diffrn_measurement_method        'dtprofit.ref' 
_diffrn_detector_area_resol_mean  28.5714  
_diffrn_reflns_number             31277 
_diffrn_reflns_av_R_equivalents   0.0575 
_diffrn_reflns_av_sigmaI/netI     0.0673 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -39 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          2.24 
_diffrn_reflns_theta_max          31.49 
_reflns_number_total              10275 
_reflns_number_gt                 9338 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXL-97 (Sheldrick, 2008)' 
_computing_publication_material   'Diamond' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00033(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.476(16) 
_refine_ls_number_reflns          10275 
_refine_ls_number_parameters      228 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0545 
_refine_ls_R_factor_gt            0.0487 
_refine_ls_wR_factor_ref          0.1245 
_refine_ls_wR_factor_gt           0.1202 
_refine_ls_goodness_of_fit_ref    0.948 
_refine_ls_restrained_S_all       0.948 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 0.49319(7) 0.90291(5) 0.20645(2) 0.00817(13) Uani 1 1 d . . . 
Ba2 Ba -0.00165(7) 0.91428(5) 0.20615(2) 0.00806(12) Uani 1 1 d . . . 
Ba3 Ba 0.50963(7) 1.41919(5) 0.12737(2) 0.00874(13) Uani 1 1 d . . . 
Ba4 Ba 0.99979(7) 1.40598(5) 0.12802(2) 0.00865(12) Uani 1 1 d . . . 
Ba5 Ba -0.00294(7) 0.93211(5) 0.03570(2) 0.00778(12) Uani 1 1 d . . . 
Ba6 Ba 0.49935(7) 0.92937(5) 0.03677(2) 0.00761(12) Uani 1 1 d . . . 
Sn1 Sn 0.75406(8) 0.66888(5) 0.21973(2) 0.00880(13) Uani 1 1 d . . . 
Sn2 Sn 0.74623(9) 1.15884(5) 0.13298(3) 0.00910(13) Uani 1 1 d . . . 
Sn3 Sn 0.25607(8) 0.66127(5) 0.08024(2) 0.00780(13) Uani 1 1 d . . . 
Sn4 Sn 0.22727(8) 0.67028(6) 0.21639(3) 0.01193(15) Uani 1 1 d . . . 
Sn5 Sn 0.27404(8) 1.17599(6) 0.13353(3) 0.01215(16) Uani 1 1 d . . . 
Sn6 Sn 0.75803(8) 1.27259(5) 0.00240(2) 0.00969(14) Uani 1 1 d . . . 
Se1 Se 0.98686(11) 0.68398(9) 0.28335(4) 0.0083(2) Uani 1 1 d . . . 
Se2 Se 0.74736(12) 0.96182(8) 0.28872(4) 0.00730(18) Uani 1 1 d . . . 
Se3 Se 0.24595(13) 0.95857(8) 0.28902(3) 0.00726(18) Uani 1 1 d . . . 
Se4 Se 0.51722(11) 1.18831(9) 0.06593(4) 0.0086(2) Uani 1 1 d . . . 
Se5 Se 0.74659(13) 0.94888(8) 0.12510(4) 0.00794(18) Uani 1 1 d . . . 
Se6 Se 0.24815(13) 0.96794(7) 0.12330(4) 0.00749(17) Uani 1 1 d . . . 
Se7 Se 0.49047(13) 0.69301(9) 0.12505(4) 0.0122(2) Uani 1 1 d . . . 
Se8 Se 0.46559(11) 1.17984(10) 0.21259(4) 0.0083(2) Uani 1 1 d . . . 
Se9 Se 0.24994(13) 0.46802(7) 0.04746(4) 0.00727(17) Uani 1 1 d . . . 
Se10 Se 0.95841(11) 1.18604(9) 0.06475(4) 0.0083(2) Uani 1 1 d . . . 
Se11 Se 1.02996(11) 0.68704(9) 0.13283(4) 0.0096(2) Uani 1 1 d . . . 
Se12 Se 0.75489(13) 1.46605(7) 0.04376(4) 0.00784(18) Uani 1 1 d . . . 
Se13 Se 0.24608(13) 0.75844(7) -0.00152(3) 0.00793(18) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 Se5 3.2657(13) . ? 
Ba1 Se3 3.2702(13) . ? 
Ba1 Se6 3.2931(13) . ? 
Ba1 Se2 3.3190(13) . ? 
Ba1 Se7 3.3988(14) . ? 
Ba1 Se8 3.4432(16) . ? 
Ba1 Se8 3.5383(14) 3_645 ? 
Ba1 Sn1 3.7965(11) . ? 
Ba1 Sn4 3.8062(11) . ? 
Ba1 Ba3 4.4741(13) 3_645 ? 
Ba1 Ba6 4.5759(13) . ? 
Ba1 Ba2 4.6041(12) . ? 
Ba2 Se5 3.2276(14) 1_455 ? 
Ba2 Se3 3.2513(13) . ? 
Ba2 Se2 3.2753(13) 1_455 ? 
Ba2 Se6 3.2871(13) . ? 
Ba2 Se1 3.3548(15) 3_655 ? 
Ba2 Se11 3.4489(14) 1_455 ? 
Ba2 Se1 3.5294(14) 1_455 ? 
Ba2 Sn4 3.7066(11) . ? 
Ba2 Sn1 3.8119(11) 1_455 ? 
Ba2 Ba4 4.4613(13) 3_645 ? 
Ba2 Ba5 4.5901(13) . ? 
Ba3 Se3 3.2343(14) 3_655 ? 
Ba3 Se12 3.2552(14) . ? 
Ba3 Se9 3.2891(14) 1_565 ? 
Ba3 Se4 3.3032(13) . ? 
Ba3 Se2 3.3291(13) 3_655 ? 
Ba3 Se7 3.3964(15) 1_565 ? 
Ba3 Sn5 3.7282(12) . ? 
Ba3 Se8 3.7693(14) . ? 
Ba3 Sn2 3.9063(11) . ? 
Ba3 Sn3 4.0195(11) 1_565 ? 
Ba3 Ba1 4.4742(13) 3_655 ? 
Ba3 Ba4 4.5613(12) . ? 
Ba4 Se10 3.2346(14) . ? 
Ba4 Se3 3.2597(13) 3_655 ? 
Ba4 Se9 3.2706(14) 1_665 ? 
Ba4 Se12 3.2979(14) . ? 
Ba4 Se2 3.3200(14) 3_755 ? 
Ba4 Se11 3.4945(15) 1_565 ? 
Ba4 Se1 3.6412(14) 3_755 ? 
Ba4 Sn5 3.8262(11) 1_655 ? 
Ba4 Sn2 3.8661(11) . ? 
Ba4 Ba2 4.4614(13) 3_655 ? 
Ba4 Ba3 4.7443(13) 1_655 ? 
Ba5 Se10 3.2604(15) 1_455 ? 
Ba5 Se13 3.3152(13) . ? 
Ba5 Se6 3.3468(14) . ? 
Ba5 Se5 3.3544(14) 1_455 ? 
Ba5 Se9 3.4371(13) 4_465 ? 
Ba5 Se13 3.4441(13) 4_465 ? 
Ba5 Se12 3.4508(14) 4_475 ? 
Ba5 Sn3 4.0104(11) 4_465 ? 
Ba5 Ba6 4.6288(12) 1_455 ? 
Ba5 Ba6 4.6714(12) . ? 
Ba5 Ba3 4.7583(12) 4_475 ? 
Ba6 Se4 3.3055(14) . ? 
Ba6 Se5 3.3150(14) . ? 
Ba6 Se13 3.3301(13) . ? 
Ba6 Se6 3.3319(14) . ? 
Ba6 Se12 3.3967(13) 4_475 ? 
Ba6 Se13 3.4020(13) 4_565 ? 
Ba6 Se9 3.4898(13) 4_565 ? 
Ba6 Se7 3.7701(14) . ? 
Ba6 Ba5 4.6288(12) 1_655 ? 
Sn1 Se3 2.6151(12) 3_645 ? 
Sn1 Se8 2.7395(14) 3_645 ? 
Sn1 Se1 2.7659(14) . ? 
Sn1 Ba2 3.8119(11) 1_655 ? 
Sn2 Se5 2.6089(13) . ? 
Sn2 Se10 2.7157(14) . ? 
Sn2 Se4 2.8144(14) . ? 
Sn3 Se13 2.5084(12) . ? 
Sn3 Se7 2.5218(14) . ? 
Sn3 Se9 2.5511(12) . ? 
Sn3 Se11 2.5544(13) 1_455 ? 
Sn3 Ba5 4.0104(11) 4_565 ? 
Sn3 Ba3 4.0195(11) 1_545 ? 
Sn4 Se2 2.5961(13) 3_645 ? 
Sn4 Se1 2.8759(14) 1_455 ? 
Sn4 Se11 2.9086(15) 1_455 ? 
Sn5 Se6 2.6024(13) . ? 
Sn5 Se8 2.7744(13) . ? 
Sn5 Se4 2.9058(14) . ? 
Sn5 Ba4 3.8262(11) 1_455 ? 
Sn6 Se12 2.6417(12) . ? 
Sn6 Se10 2.7265(13) . ? 
Sn6 Se4 3.0041(14) . ? 
Sn6 Se4 3.0697(14) 4_575 ? 
Se1 Sn4 2.8759(14) 1_655 ? 
Se1 Ba2 3.3549(15) 3_645 ? 
Se1 Ba2 3.5294(14) 1_655 ? 
Se1 Ba4 3.6411(14) 3_745 ? 
Se2 Sn4 2.5962(13) 3_655 ? 
Se2 Ba2 3.2752(13) 1_655 ? 
Se2 Ba4 3.3199(14) 3_745 ? 
Se2 Ba3 3.3292(13) 3_645 ? 
Se3 Sn1 2.6151(12) 3_655 ? 
Se3 Ba3 3.2343(14) 3_645 ? 
Se3 Ba4 3.2596(13) 3_645 ? 
Se4 Sn6 3.0697(14) 4_475 ? 
Se5 Ba2 3.2276(14) 1_655 ? 
Se5 Ba5 3.3543(14) 1_655 ? 
Se7 Ba3 3.3964(15) 1_545 ? 
Se8 Sn1 2.7395(14) 3_655 ? 
Se8 Ba1 3.5383(14) 3_655 ? 
Se9 Ba4 3.2707(14) 1_445 ? 
Se9 Ba3 3.2891(14) 1_545 ? 
Se9 Ba5 3.4371(13) 4_565 ? 
Se9 Ba6 3.4898(13) 4_465 ? 
Se10 Ba5 3.2604(15) 1_655 ? 
Se11 Sn3 2.5543(13) 1_655 ? 
Se11 Sn4 2.9086(14) 1_655 ? 
Se11 Ba2 3.4489(14) 1_655 ? 
Se11 Ba4 3.4945(15) 1_545 ? 
Se12 Ba6 3.3968(14) 4_575 ? 
Se12 Ba5 3.4508(14) 4_575 ? 
Se13 Ba6 3.4020(13) 4_465 ? 
Se13 Ba5 3.4441(13) 4_565 ? 
 
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 
Se5 Ba1 Se3 157.76(4) . . ? 
Se5 Ba1 Se6 90.10(3) . . ? 
Se3 Ba1 Se6 85.59(3) . . ? 
Se5 Ba1 Se2 83.94(3) . . ? 
Se3 Ba1 Se2 90.09(3) . . ? 
Se6 Ba1 Se2 153.11(3) . . ? 
Se5 Ba1 Se7 72.97(3) . . ? 
Se3 Ba1 Se7 126.40(3) . . ? 
Se6 Ba1 Se7 75.19(3) . . ? 
Se2 Ba1 Se7 127.08(3) . . ? 
Se5 Ba1 Se8 84.97(3) . . ? 
Se3 Ba1 Se8 72.85(3) . . ? 
Se6 Ba1 Se8 74.77(3) . . ? 
Se2 Ba1 Se8 78.59(3) . . ? 
Se7 Ba1 Se8 142.39(3) . . ? 
Se5 Ba1 Se8 118.05(3) . 3_645 ? 
Se3 Ba1 Se8 79.80(3) . 3_645 ? 
Se6 Ba1 Se8 133.15(3) . 3_645 ? 
Se2 Ba1 Se8 71.59(3) . 3_645 ? 
Se7 Ba1 Se8 78.47(4) . 3_645 ? 
Se8 Ba1 Se8 139.14(2) . 3_645 ? 
Se5 Ba1 Sn1 74.63(3) . . ? 
Se3 Ba1 Sn1 123.12(3) . . ? 
Se6 Ba1 Sn1 133.85(3) . . ? 
Se2 Ba1 Sn1 69.52(3) . . ? 
Se7 Ba1 Sn1 58.76(3) . . ? 
Se8 Ba1 Sn1 143.47(3) . . ? 
Se8 Ba1 Sn1 43.68(2) 3_645 . ? 
Se5 Ba1 Sn4 130.38(3) . . ? 
Se3 Ba1 Sn4 69.82(3) . . ? 
Se6 Ba1 Sn4 77.48(3) . . ? 
Se2 Ba1 Sn4 125.61(3) . . ? 
Se7 Ba1 Sn4 57.42(3) . . ? 
Se8 Ba1 Sn4 134.60(3) . . ? 
Se8 Ba1 Sn4 55.68(2) 3_645 . ? 
Sn1 Ba1 Sn4 80.26(3) . . ? 
Se5 Ba1 Ba3 131.74(3) . 3_645 ? 
Se3 Ba1 Ba3 46.21(2) . 3_645 ? 
Se6 Ba1 Ba3 131.56(3) . 3_645 ? 
Se2 Ba1 Ba3 47.80(2) . 3_645 ? 
Se7 Ba1 Ba3 132.68(3) . 3_645 ? 
Se8 Ba1 Ba3 84.65(2) . 3_645 ? 
Se8 Ba1 Ba3 54.63(2) 3_645 3_645 ? 
Sn1 Ba1 Ba3 86.802(18) . 3_645 ? 
Sn4 Ba1 Ba3 87.717(19) . 3_645 ? 
Se5 Ba1 Ba6 46.39(2) . . ? 
Se3 Ba1 Ba6 132.15(3) . . ? 
Se6 Ba1 Ba6 46.67(2) . . ? 
Se2 Ba1 Ba6 129.81(3) . . ? 
Se7 Ba1 Ba6 54.01(2) . . ? 
Se8 Ba1 Ba6 88.71(2) . . ? 
Se8 Ba1 Ba6 131.94(3) 3_645 . ? 
Sn1 Ba1 Ba6 98.075(19) . . ? 
Sn4 Ba1 Ba6 97.605(19) . . ? 
Ba3 Ba1 Ba6 173.30(2) 3_645 . ? 
Se5 Ba1 Ba2 135.62(3) . . ? 
Se3 Ba1 Ba2 44.92(2) . . ? 
Se6 Ba1 Ba2 45.54(2) . . ? 
Se2 Ba1 Ba2 134.93(3) . . ? 
Se7 Ba1 Ba2 90.85(3) . . ? 
Se8 Ba1 Ba2 83.98(2) . . ? 
Se8 Ba1 Ba2 97.66(2) 3_645 . ? 
Sn1 Ba1 Ba2 131.47(2) . . ? 
Sn4 Ba1 Ba2 51.231(18) . . ? 
Ba3 Ba1 Ba2 89.684(17) 3_645 . ? 
Ba6 Ba1 Ba2 90.492(16) . . ? 
Se5 Ba2 Se3 162.62(3) 1_455 . ? 
Se5 Ba2 Se2 85.25(4) 1_455 1_455 ? 
Se3 Ba2 Se2 90.55(3) . 1_455 ? 
Se5 Ba2 Se6 91.60(3) 1_455 . ? 
Se3 Ba2 Se6 85.99(3) . . ? 
Se2 Ba2 Se6 157.98(3) 1_455 . ? 
Se5 Ba2 Se1 87.39(3) 1_455 3_655 ? 
Se3 Ba2 Se1 75.24(3) . 3_655 ? 
Se2 Ba2 Se1 78.06(3) 1_455 3_655 ? 
Se6 Ba2 Se1 80.02(3) . 3_655 ? 
Se5 Ba2 Se11 77.53(3) 1_455 1_455 ? 
Se3 Ba2 Se11 117.99(3) . 1_455 ? 
Se2 Ba2 Se11 126.52(3) 1_455 1_455 ? 
Se6 Ba2 Se11 73.57(3) . 1_455 ? 
Se1 Ba2 Se11 148.98(3) 3_655 1_455 ? 
Se5 Ba2 Se1 118.86(3) 1_455 1_455 ? 
Se3 Ba2 Se1 75.79(3) . 1_455 ? 
Se2 Ba2 Se1 74.03(3) 1_455 1_455 ? 
Se6 Ba2 Se1 125.71(3) . 1_455 ? 
Se1 Ba2 Se1 139.14(2) 3_655 1_455 ? 
Se11 Ba2 Se1 71.31(3) 1_455 1_455 ? 
Se5 Ba2 Sn4 125.10(3) 1_455 . ? 
Se3 Ba2 Sn4 71.33(3) . . ? 
Se2 Ba2 Sn4 120.37(3) 1_455 . ? 
Se6 Ba2 Sn4 79.00(3) . . ? 
Se1 Ba2 Sn4 141.43(3) 3_655 . ? 
Se11 Ba2 Sn4 47.80(3) 1_455 . ? 
Se1 Ba2 Sn4 46.76(2) 1_455 . ? 
Se5 Ba2 Sn1 74.82(3) 1_455 1_455 ? 
Se3 Ba2 Sn1 119.40(3) . 1_455 ? 
Se2 Ba2 Sn1 69.74(3) 1_455 1_455 ? 
Se6 Ba2 Sn1 130.34(3) . 1_455 ? 
Se1 Ba2 Sn1 144.11(3) 3_655 1_455 ? 
Se11 Ba2 Sn1 56.98(3) 1_455 1_455 ? 
Se1 Ba2 Sn1 44.06(2) 1_455 1_455 ? 
Sn4 Ba2 Sn1 71.65(2) . 1_455 ? 
Se5 Ba2 Ba4 132.93(3) 1_455 3_645 ? 
Se3 Ba2 Ba4 46.83(2) . 3_645 ? 
Se2 Ba2 Ba4 47.86(2) 1_455 3_645 ? 
Se6 Ba2 Ba4 132.82(3) . 3_645 ? 
Se1 Ba2 Ba4 86.48(2) 3_655 3_645 ? 
Se11 Ba2 Ba4 123.54(3) 1_455 3_645 ? 
Se1 Ba2 Ba4 52.66(2) 1_455 3_645 ? 
Sn4 Ba2 Ba4 84.536(19) . 3_645 ? 
Sn1 Ba2 Ba4 83.582(18) 1_455 3_645 ? 
Se5 Ba2 Ba5 46.93(2) 1_455 . ? 
Se3 Ba2 Ba5 132.72(3) . . ? 
Se2 Ba2 Ba5 131.82(3) 1_455 . ? 
Se6 Ba2 Ba5 46.76(2) . . ? 
Se1 Ba2 Ba5 92.08(2) 3_655 . ? 
Se11 Ba2 Ba5 57.88(2) 1_455 . ? 
Se1 Ba2 Ba5 128.78(3) 1_455 . ? 
Sn4 Ba2 Ba5 96.597(19) . . ? 
Sn1 Ba2 Ba5 97.611(18) 1_455 . ? 
Ba4 Ba2 Ba5 178.560(19) 3_645 . ? 
Se5 Ba2 Ba1 136.91(3) 1_455 . ? 
Se3 Ba2 Ba1 45.26(2) . . ? 
Se2 Ba2 Ba1 135.78(3) 1_455 . ? 
Se6 Ba2 Ba1 45.65(2) . . ? 
Se1 Ba2 Ba1 89.39(3) 3_655 . ? 
Se11 Ba2 Ba1 83.73(2) 1_455 . ? 
Se1 Ba2 Ba1 90.26(2) 1_455 . ? 
Sn4 Ba2 Ba1 53.191(18) . . ? 
Sn1 Ba2 Ba1 124.83(2) 1_455 . ? 
Ba4 Ba2 Ba1 89.638(17) 3_645 . ? 
Ba5 Ba2 Ba1 90.334(16) . . ? 
Se3 Ba3 Se12 87.76(4) 3_655 . ? 
Se3 Ba3 Se9 160.50(3) 3_655 1_565 ? 
Se12 Ba3 Se9 91.73(3) . 1_565 ? 
Se3 Ba3 Se4 117.60(3) 3_655 . ? 
Se12 Ba3 Se4 78.10(3) . . ? 
Se9 Ba3 Se4 81.26(3) 1_565 . ? 
Se3 Ba3 Se2 90.53(3) 3_655 3_655 ? 
Se12 Ba3 Se2 160.57(3) . 3_655 ? 
Se9 Ba3 Se2 83.49(3) 1_565 3_655 ? 
Se4 Ba3 Se2 119.45(3) . 3_655 ? 
Se3 Ba3 Se7 84.21(3) 3_655 1_565 ? 
Se12 Ba3 Se7 81.15(3) . 1_565 ? 
Se9 Ba3 Se7 76.46(3) 1_565 1_565 ? 
Se4 Ba3 Se7 148.89(3) . 1_565 ? 
Se2 Ba3 Se7 79.42(3) 3_655 1_565 ? 
Se3 Ba3 Sn5 120.26(3) 3_655 . ? 
Se12 Ba3 Sn5 125.91(3) . . ? 
Se9 Ba3 Sn5 75.29(3) 1_565 . ? 
Se4 Ba3 Sn5 48.35(3) . . ? 
Se2 Ba3 Sn5 71.10(3) 3_655 . ? 
Se7 Ba3 Sn5 140.95(3) 1_565 . ? 
Se3 Ba3 Se8 76.83(3) 3_655 . ? 
Se12 Ba3 Se8 129.53(3) . . ? 
Se9 Ba3 Se8 117.53(3) 1_565 . ? 
Se4 Ba3 Se8 68.03(3) . . ? 
Se2 Ba3 Se8 68.56(3) 3_655 . ? 
Se7 Ba3 Se8 142.25(3) 1_565 . ? 
Sn5 Ba3 Se8 43.43(2) . . ? 
Se3 Ba3 Sn2 72.65(3) 3_655 . ? 
Se12 Ba3 Sn2 77.24(3) . . ? 
Se9 Ba3 Sn2 126.20(3) 1_565 . ? 
Se4 Ba3 Sn2 44.99(2) . . ? 
Se2 Ba3 Sn2 120.60(3) 3_655 . ? 
Se7 Ba3 Sn2 148.69(3) 1_565 . ? 
Sn5 Ba3 Sn2 70.28(2) . . ? 
Se8 Ba3 Sn2 52.31(2) . . ? 
Se3 Ba3 Sn3 121.27(3) 3_655 1_565 ? 
Se12 Ba3 Sn3 93.45(3) . 1_565 ? 
Se9 Ba3 Sn3 39.28(2) 1_565 1_565 ? 
Se4 Ba3 Sn3 120.03(3) . 1_565 ? 
Se2 Ba3 Sn3 70.99(2) 3_655 1_565 ? 
Se7 Ba3 Sn3 38.62(2) 1_565 1_565 ? 
Sn5 Ba3 Sn3 105.77(3) . 1_565 ? 
Se8 Ba3 Sn3 135.61(3) . 1_565 ? 
Sn2 Ba3 Sn3 163.39(2) . 1_565 ? 
Se3 Ba3 Ba1 46.88(2) 3_655 3_655 ? 
Se12 Ba3 Ba1 134.61(3) . 3_655 ? 
Se9 Ba3 Ba1 131.05(3) 1_565 3_655 ? 
Se4 Ba3 Ba1 117.44(3) . 3_655 ? 
Se2 Ba3 Ba1 47.61(2) 3_655 3_655 ? 
Se7 Ba3 Ba1 93.61(3) 1_565 3_655 ? 
Sn5 Ba3 Ba1 85.168(19) . 3_655 ? 
Se8 Ba3 Ba1 49.94(2) . 3_655 ? 
Sn2 Ba3 Ba1 85.845(18) . 3_655 ? 
Sn3 Ba3 Ba1 110.196(19) 1_565 3_655 ? 
Se3 Ba3 Ba4 45.61(2) 3_655 . ? 
Se12 Ba3 Ba4 46.27(2) . . ? 
Se9 Ba3 Ba4 137.98(3) 1_565 . ? 
Se4 Ba3 Ba4 87.11(2) . . ? 
Se2 Ba3 Ba4 136.10(3) 3_655 . ? 
Se7 Ba3 Ba4 95.07(3) 1_565 . ? 
Sn5 Ba3 Ba4 123.93(2) . . ? 
Se8 Ba3 Ba4 94.48(2) . . ? 
Sn2 Ba3 Ba4 53.657(18) . . ? 
Sn3 Ba3 Ba4 127.90(2) 1_565 . ? 
Ba1 Ba3 Ba4 90.026(17) 3_655 . ? 
Se10 Ba4 Se3 116.42(3) . 3_655 ? 
Se10 Ba4 Se9 86.21(3) . 1_665 ? 
Se3 Ba4 Se9 154.85(3) 3_655 1_665 ? 
Se10 Ba4 Se12 75.30(3) . . ? 
Se3 Ba4 Se12 86.62(4) 3_655 . ? 
Se9 Ba4 Se12 89.03(3) 1_665 . ? 
Se10 Ba4 Se2 127.91(3) . 3_755 ? 
Se3 Ba4 Se2 89.61(3) 3_655 3_755 ? 
Se9 Ba4 Se2 83.92(3) 1_665 3_755 ? 
Se12 Ba4 Se2 154.91(3) . 3_755 ? 
Se10 Ba4 Se11 150.21(4) . 1_565 ? 
Se3 Ba4 Se11 80.32(3) 3_655 1_565 ? 
Se9 Ba4 Se11 74.54(3) 1_665 1_565 ? 
Se12 Ba4 Se11 81.73(3) . 1_565 ? 
Se2 Ba4 Se11 73.18(3) 3_755 1_565 ? 
Se10 Ba4 Se1 73.30(3) . 3_755 ? 
Se3 Ba4 Se1 74.13(3) 3_655 3_755 ? 
Se9 Ba4 Se1 125.94(3) 1_665 3_755 ? 
Se12 Ba4 Se1 130.07(3) . 3_755 ? 
Se2 Ba4 Se1 72.03(3) 3_755 3_755 ? 
Se11 Ba4 Se1 136.48(3) 1_565 3_755 ? 
Se10 Ba4 Sn5 58.18(3) . 1_655 ? 
Se3 Ba4 Sn5 126.12(3) 3_655 1_655 ? 
Se9 Ba4 Sn5 74.12(3) 1_665 1_655 ? 
Se12 Ba4 Sn5 130.91(3) . 1_655 ? 
Se2 Ba4 Sn5 69.93(3) 3_755 1_655 ? 
Se11 Ba4 Sn5 133.36(3) 1_565 1_655 ? 
Se1 Ba4 Sn5 52.40(2) 3_755 1_655 ? 
Se10 Ba4 Sn2 43.86(2) . . ? 
Se3 Ba4 Sn2 72.96(3) 3_655 . ? 
Se9 Ba4 Sn2 129.99(3) 1_665 . ? 
Se12 Ba4 Sn2 77.35(3) . . ? 
Se2 Ba4 Sn2 125.00(3) 3_755 . ? 
Se11 Ba4 Sn2 146.75(3) 1_565 . ? 
Se1 Ba4 Sn2 53.16(2) 3_755 . ? 
Sn5 Ba4 Sn2 79.39(3) 1_655 . ? 
Se10 Ba4 Ba2 123.08(3) . 3_655 ? 
Se3 Ba4 Ba2 46.67(2) 3_655 3_655 ? 
Se9 Ba4 Ba2 130.85(3) 1_665 3_655 ? 
Se12 Ba4 Ba2 133.19(3) . 3_655 ? 
Se2 Ba4 Ba2 47.01(2) 3_755 3_655 ? 
Se11 Ba4 Ba2 86.54(2) 1_565 3_655 ? 
Se1 Ba4 Ba2 50.41(2) 3_755 3_655 ? 
Sn5 Ba4 Ba2 88.614(19) 1_655 3_655 ? 
Sn2 Ba4 Ba2 89.202(18) . 3_655 ? 
Se10 Ba4 Ba3 84.80(2) . . ? 
Se3 Ba4 Ba3 45.15(2) 3_655 . ? 
Se9 Ba4 Ba3 134.42(3) 1_665 . ? 
Se12 Ba4 Ba3 45.50(2) . . ? 
Se2 Ba4 Ba3 134.66(3) 3_755 . ? 
Se11 Ba4 Ba3 92.56(2) 1_565 . ? 
Se1 Ba4 Ba3 93.65(2) 3_755 . ? 
Sn5 Ba4 Ba3 133.87(2) 1_655 . ? 
Sn2 Ba4 Ba3 54.476(19) . . ? 
Ba2 Ba4 Ba3 90.393(17) 3_655 . ? 
Se10 Ba4 Ba3 98.40(3) . 1_655 ? 
Se3 Ba4 Ba3 134.13(3) 3_655 1_655 ? 
Se9 Ba4 Ba3 43.83(2) 1_665 1_655 ? 
Se12 Ba4 Ba3 132.84(3) . 1_655 ? 
Se2 Ba4 Ba3 44.56(2) 3_755 1_655 ? 
Se11 Ba4 Ba3 83.43(2) 1_565 1_655 ? 
Se1 Ba4 Ba3 89.68(2) 3_755 1_655 ? 
Sn5 Ba4 Ba3 50.181(18) 1_655 1_655 ? 
Sn2 Ba4 Ba3 129.57(2) . 1_655 ? 
Ba2 Ba4 Ba3 89.942(17) 3_655 1_655 ? 
Ba3 Ba4 Ba3 175.95(2) . 1_655 ? 
Se10 Ba5 Se13 140.82(3) 1_455 . ? 
Se10 Ba5 Se6 77.30(3) 1_455 . ? 
Se13 Ba5 Se6 79.12(3) . . ? 
Se10 Ba5 Se5 72.05(3) 1_455 1_455 ? 
Se13 Ba5 Se5 137.88(3) . 1_455 ? 
Se6 Ba5 Se5 88.37(3) . 1_455 ? 
Se10 Ba5 Se9 74.65(3) 1_455 4_465 ? 
Se13 Ba5 Se9 120.27(3) . 4_465 ? 
Se6 Ba5 Se9 151.27(3) . 4_465 ? 
Se5 Ba5 Se9 88.85(3) 1_455 4_465 ? 
Se10 Ba5 Se13 130.56(3) 1_455 4_465 ? 
Se13 Ba5 Se13 87.04(2) . 4_465 ? 
Se6 Ba5 Se13 138.73(3) . 4_465 ? 
Se5 Ba5 Se13 76.30(3) 1_455 4_465 ? 
Se9 Ba5 Se13 67.65(3) 4_465 4_465 ? 
Se10 Ba5 Se12 82.68(3) 1_455 4_475 ? 
Se13 Ba5 Se12 64.20(3) . 4_475 ? 
Se6 Ba5 Se12 84.42(3) . 4_475 ? 
Se5 Ba5 Se12 154.67(3) 1_455 4_475 ? 
Se9 Ba5 Se12 85.99(3) 4_465 4_475 ? 
Se13 Ba5 Se12 123.78(3) 4_465 4_475 ? 
Se10 Ba5 Sn3 113.76(3) 1_455 4_465 ? 
Se13 Ba5 Sn3 88.20(3) . 4_465 ? 
Se6 Ba5 Sn3 167.30(3) . 4_465 ? 
Se5 Ba5 Sn3 100.79(3) 1_455 4_465 ? 
Se9 Ba5 Sn3 39.12(2) 4_465 4_465 ? 
Se13 Ba5 Sn3 38.387(19) 4_465 4_465 ? 
Se12 Ba5 Sn3 90.70(3) 4_475 4_465 ? 
Se10 Ba5 Ba2 78.89(2) 1_455 . ? 
Se13 Ba5 Ba2 105.58(2) . . ? 
Se6 Ba5 Ba2 45.68(2) . . ? 
Se5 Ba5 Ba2 44.66(2) 1_455 . ? 
Se9 Ba5 Ba2 131.99(3) 4_465 . ? 
Se13 Ba5 Ba2 103.62(2) 4_465 . ? 
Se12 Ba5 Ba2 129.37(3) 4_475 . ? 
Sn3 Ba5 Ba2 139.84(2) 4_465 . ? 
Se10 Ba5 Ba6 83.99(2) 1_455 1_455 ? 
Se13 Ba5 Ba6 134.08(3) . 1_455 ? 
Se6 Ba5 Ba6 133.97(3) . 1_455 ? 
Se5 Ba5 Ba6 45.70(2) 1_455 1_455 ? 
Se9 Ba5 Ba6 48.56(2) 4_465 1_455 ? 
Se13 Ba5 Ba6 47.08(2) 4_465 1_455 ? 
Se12 Ba5 Ba6 134.54(3) 4_475 1_455 ? 
Sn3 Ba5 Ba6 56.216(17) 4_465 1_455 ? 
Ba2 Ba5 Ba6 89.771(17) . 1_455 ? 
Se10 Ba5 Ba6 96.65(3) 1_455 . ? 
Se13 Ba5 Ba6 45.47(2) . . ? 
Se6 Ba5 Ba6 45.49(2) . . ? 
Se5 Ba5 Ba6 133.66(3) 1_455 . ? 
Se9 Ba5 Ba6 132.47(3) 4_465 . ? 
Se13 Ba5 Ba6 132.40(3) 4_465 . ? 
Se12 Ba5 Ba6 46.50(2) 4_475 . ? 
Sn3 Ba5 Ba6 124.16(2) 4_465 . ? 
Ba2 Ba5 Ba6 89.476(16) . . ? 
Ba6 Ba5 Ba6 178.90(2) 1_455 . ? 
Se10 Ba5 Ba3 81.40(3) 1_455 4_475 ? 
Se13 Ba5 Ba3 87.46(2) . 4_475 ? 
Se6 Ba5 Ba3 125.48(3) . 4_475 ? 
Se5 Ba5 Ba3 130.84(3) 1_455 4_475 ? 
Se9 Ba5 Ba3 43.73(2) 4_465 4_475 ? 
Se13 Ba5 Ba3 92.05(2) 4_465 4_475 ? 
Se12 Ba5 Ba3 43.16(2) 4_475 4_475 ? 
Sn3 Ba5 Ba3 53.748(17) 4_465 4_475 ? 
Ba2 Ba5 Ba3 159.922(19) . 4_475 ? 
Ba6 Ba5 Ba3 91.902(16) 1_455 4_475 ? 
Ba6 Ba5 Ba3 89.080(16) . 4_475 ? 
Se4 Ba6 Se5 74.00(3) . . ? 
Se4 Ba6 Se13 136.52(3) . . ? 
Se5 Ba6 Se13 139.34(3) . . ? 
Se4 Ba6 Se6 74.36(3) . . ? 
Se5 Ba6 Se6 88.58(3) . . ? 
Se13 Ba6 Se6 79.12(3) . . ? 
Se4 Ba6 Se12 79.34(3) . 4_475 ? 
Se5 Ba6 Se12 153.31(3) . 4_475 ? 
Se13 Ba6 Se12 64.64(3) . 4_475 ? 
Se6 Ba6 Se12 85.50(3) . 4_475 ? 
Se4 Ba6 Se13 134.07(3) . 4_565 ? 
Se5 Ba6 Se13 77.40(3) . 4_565 ? 
Se13 Ba6 Se13 87.49(2) . 4_565 ? 
Se6 Ba6 Se13 139.96(3) . 4_565 ? 
Se12 Ba6 Se13 122.30(3) 4_475 4_565 ? 
Se4 Ba6 Se9 76.54(3) . 4_565 ? 
Se5 Ba6 Se9 88.60(3) . 4_565 ? 
Se13 Ba6 Se9 120.20(3) . 4_565 ? 
Se6 Ba6 Se9 150.40(3) . 4_565 ? 
Se12 Ba6 Se9 83.92(3) 4_475 4_565 ? 
Se13 Ba6 Se9 67.52(3) 4_565 4_565 ? 
Se4 Ba6 Se7 127.22(3) . . ? 
Se5 Ba6 Se7 67.69(3) . . ? 
Se13 Ba6 Se7 71.68(3) . . ? 
Se6 Ba6 Se7 69.88(3) . . ? 
Se12 Ba6 Se7 133.08(3) 4_475 . ? 
Se13 Ba6 Se7 70.09(3) 4_565 . ? 
Se9 Ba6 Se7 134.93(3) 4_565 . ? 
Se4 Ba6 Ba1 80.41(2) . . ? 
Se5 Ba6 Ba1 45.50(2) . . ? 
Se13 Ba6 Ba1 104.72(2) . . ? 
Se6 Ba6 Ba1 45.96(2) . . ? 
Se12 Ba6 Ba1 130.92(3) 4_475 . ? 
Se13 Ba6 Ba1 103.74(2) 4_565 . ? 
Se9 Ba6 Ba1 133.00(3) 4_565 . ? 
Se7 Ba6 Ba1 46.84(2) . . ? 
Se4 Ba6 Ba5 86.80(2) . 1_655 ? 
Se5 Ba6 Ba5 46.40(2) . 1_655 ? 
Se13 Ba6 Ba5 135.23(3) . 1_655 ? 
Se6 Ba6 Ba5 134.78(3) . 1_655 ? 
Se12 Ba6 Ba5 131.49(3) 4_475 1_655 ? 
Se13 Ba6 Ba5 47.84(2) 4_565 1_655 ? 
Se9 Ba6 Ba5 47.59(2) 4_565 1_655 ? 
Se7 Ba6 Ba5 91.81(2) . 1_655 ? 
Ba1 Ba6 Ba5 91.104(17) . 1_655 ? 
Se4 Ba6 Ba5 92.56(3) . . ? 
Se5 Ba6 Ba5 134.22(3) . . ? 
Se13 Ba6 Ba5 45.21(2) . . ? 
Se6 Ba6 Ba5 45.75(2) . . ? 
Se12 Ba6 Ba5 47.47(2) 4_475 . ? 
Se13 Ba6 Ba5 132.66(3) 4_565 . ? 
Se9 Ba6 Ba5 131.38(3) 4_565 . ? 
Se7 Ba6 Ba5 89.29(2) . . ? 
Ba1 Ba6 Ba5 89.667(16) . . ? 
Ba5 Ba6 Ba5 178.90(2) 1_655 . ? 
Se3 Sn1 Se8 96.27(4) 3_645 3_645 ? 
Se3 Sn1 Se1 97.07(4) 3_645 . ? 
Se8 Sn1 Se1 99.74(4) 3_645 . ? 
Se3 Sn1 Ba1 138.75(4) 3_645 . ? 
Se8 Sn1 Ba1 63.14(3) 3_645 . ? 
Se1 Sn1 Ba1 120.45(3) . . ? 
Se3 Sn1 Ba2 141.76(4) 3_645 1_655 ? 
Se8 Sn1 Ba2 117.94(3) 3_645 1_655 ? 
Se1 Sn1 Ba2 62.54(3) . 1_655 ? 
Ba1 Sn1 Ba2 76.30(2) . 1_655 ? 
Se5 Sn2 Se10 93.89(4) . . ? 
Se5 Sn2 Se4 94.48(4) . . ? 
Se10 Sn2 Se4 95.79(4) . . ? 
Se5 Sn2 Ba4 141.76(4) . . ? 
Se10 Sn2 Ba4 55.62(3) . . ? 
Se4 Sn2 Ba4 109.68(3) . . ? 
Se5 Sn2 Ba3 145.11(4) . . ? 
Se10 Sn2 Ba3 106.31(3) . . ? 
Se4 Sn2 Ba3 56.08(3) . . ? 
Ba4 Sn2 Ba3 71.87(2) . . ? 
Se13 Sn3 Se7 112.10(5) . . ? 
Se13 Sn3 Se9 98.41(4) . . ? 
Se7 Sn3 Se9 109.31(5) . . ? 
Se13 Sn3 Se11 113.27(5) . 1_455 ? 
Se7 Sn3 Se11 115.30(5) . 1_455 ? 
Se9 Sn3 Se11 106.87(5) . 1_455 ? 
Se13 Sn3 Ba5 58.50(3) . 4_565 ? 
Se7 Sn3 Ba5 86.19(4) . 4_565 ? 
Se9 Sn3 Ba5 58.22(3) . 4_565 ? 
Se11 Sn3 Ba5 157.92(4) 1_455 4_565 ? 
Se13 Sn3 Ba3 131.00(4) . 1_545 ? 
Se7 Sn3 Ba3 57.20(3) . 1_545 ? 
Se9 Sn3 Ba3 54.72(3) . 1_545 ? 
Se11 Sn3 Ba3 113.67(4) 1_455 1_545 ? 
Ba5 Sn3 Ba3 72.68(2) 4_565 1_545 ? 
Se2 Sn4 Se1 99.35(4) 3_645 1_455 ? 
Se2 Sn4 Se11 95.01(4) 3_645 1_455 ? 
Se1 Sn4 Se11 89.38(4) 1_455 1_455 ? 
Se2 Sn4 Ba2 149.20(4) 3_645 . ? 
Se1 Sn4 Ba2 63.38(3) 1_455 . ? 
Se11 Sn4 Ba2 61.45(3) 1_455 . ? 
Se2 Sn4 Ba1 133.62(4) 3_645 . ? 
Se1 Sn4 Ba1 120.29(3) 1_455 . ? 
Se11 Sn4 Ba1 107.56(3) 1_455 . ? 
Ba2 Sn4 Ba1 75.58(2) . . ? 
Se6 Sn5 Se8 99.06(4) . . ? 
Se6 Sn5 Se4 93.31(4) . . ? 
Se8 Sn5 Se4 88.79(4) . . ? 
Se6 Sn5 Ba3 148.16(4) . . ? 
Se8 Sn5 Ba3 69.07(3) . . ? 
Se4 Sn5 Ba3 58.16(3) . . ? 
Se6 Sn5 Ba4 132.17(4) . 1_455 ? 
Se8 Sn5 Ba4 116.42(4) . 1_455 ? 
Se4 Sn5 Ba4 117.10(3) . 1_455 ? 
Ba3 Sn5 Ba4 77.80(2) . 1_455 ? 
Se12 Sn6 Se10 96.03(4) . . ? 
Se12 Sn6 Se4 93.86(4) . . ? 
Se10 Sn6 Se4 91.32(4) . . ? 
Se12 Sn6 Se4 96.76(4) . 4_575 ? 
Se10 Sn6 Se4 83.89(4) . 4_575 ? 
Se4 Sn6 Se4 168.75(3) . 4_575 ? 
Sn1 Se1 Sn4 102.54(4) . 1_655 ? 
Sn1 Se1 Ba2 90.97(3) . 3_645 ? 
Sn4 Se1 Ba2 87.83(3) 1_655 3_645 ? 
Sn1 Se1 Ba2 73.40(3) . 1_655 ? 
Sn4 Se1 Ba2 69.86(3) 1_655 1_655 ? 
Ba2 Se1 Ba2 148.52(4) 3_645 1_655 ? 
Sn1 Se1 Ba4 118.87(4) . 3_745 ? 
Sn4 Se1 Ba4 115.34(4) 1_655 3_745 ? 
Ba2 Se1 Ba4 134.05(4) 3_645 3_745 ? 
Ba2 Se1 Ba4 76.93(3) 1_655 3_745 ? 
Sn4 Se2 Ba2 94.48(4) 3_655 1_655 ? 
Sn4 Se2 Ba1 104.36(4) 3_655 . ? 
Ba2 Se2 Ba1 90.91(3) 1_655 . ? 
Sn4 Se2 Ba4 100.28(4) 3_655 3_745 ? 
Ba2 Se2 Ba4 85.13(4) 1_655 3_745 ? 
Ba1 Se2 Ba4 155.27(4) . 3_745 ? 
Sn4 Se2 Ba3 105.00(4) 3_655 3_645 ? 
Ba2 Se2 Ba3 160.52(4) 1_655 3_645 ? 
Ba1 Se2 Ba3 84.60(3) . 3_645 ? 
Ba4 Se2 Ba3 91.04(3) 3_745 3_645 ? 
Sn1 Se3 Ba3 102.29(4) 3_655 3_645 ? 
Sn1 Se3 Ba2 96.10(4) 3_655 . ? 
Ba3 Se3 Ba2 161.60(4) 3_645 . ? 
Sn1 Se3 Ba4 105.11(4) 3_655 3_645 ? 
Ba3 Se3 Ba4 89.24(3) 3_645 3_645 ? 
Ba2 Se3 Ba4 86.50(4) . 3_645 ? 
Sn1 Se3 Ba1 98.56(4) 3_655 . ? 
Ba3 Se3 Ba1 86.92(4) 3_645 . ? 
Ba2 Se3 Ba1 89.82(3) . . ? 
Ba4 Se3 Ba1 156.30(4) 3_645 . ? 
Sn2 Se4 Sn5 100.44(4) . . ? 
Sn2 Se4 Sn6 81.11(4) . . ? 
Sn5 Se4 Sn6 162.62(5) . . ? 
Sn2 Se4 Sn6 176.68(5) . 4_475 ? 
Sn5 Se4 Sn6 76.81(4) . 4_475 ? 
Sn6 Se4 Sn6 100.95(4) . 4_475 ? 
Sn2 Se4 Ba3 78.92(3) . . ? 
Sn5 Se4 Ba3 73.49(3) . . ? 
Sn6 Se4 Ba3 89.98(3) . . ? 
Sn6 Se4 Ba3 98.41(3) 4_475 . ? 
Sn2 Se4 Ba6 93.69(3) . . ? 
Sn5 Se4 Ba6 93.35(3) . . ? 
Sn6 Se4 Ba6 103.86(4) . . ? 
Sn6 Se4 Ba6 88.37(3) 4_475 . ? 
Ba3 Se4 Ba6 163.21(4) . . ? 
Sn2 Se5 Ba2 94.50(4) . 1_655 ? 
Sn2 Se5 Ba1 96.80(4) . . ? 
Ba2 Se5 Ba1 92.74(3) 1_655 . ? 
Sn2 Se5 Ba6 97.47(4) . . ? 
Ba2 Se5 Ba6 167.82(4) 1_655 . ? 
Ba1 Se5 Ba6 88.11(4) . . ? 
Sn2 Se5 Ba5 96.94(4) . 1_655 ? 
Ba2 Se5 Ba5 88.41(4) 1_655 1_655 ? 
Ba1 Se5 Ba5 166.08(4) . 1_655 ? 
Ba6 Se5 Ba5 87.90(3) . 1_655 ? 
Sn5 Se6 Ba2 101.18(4) . . ? 
Sn5 Se6 Ba1 96.10(4) . . ? 
Ba2 Se6 Ba1 88.80(3) . . ? 
Sn5 Se6 Ba6 98.68(4) . . ? 
Ba2 Se6 Ba6 160.06(4) . . ? 
Ba1 Se6 Ba6 87.37(4) . . ? 
Sn5 Se6 Ba5 105.68(4) . . ? 
Ba2 Se6 Ba5 87.56(4) . . ? 
Ba1 Se6 Ba5 158.21(4) . . ? 
Ba6 Se6 Ba5 88.77(3) . . ? 
Sn3 Se7 Ba3 84.18(4) . 1_545 ? 
Sn3 Se7 Ba1 115.69(4) . . ? 
Ba3 Se7 Ba1 138.72(4) 1_545 . ? 
Sn3 Se7 Ba6 80.73(3) . . ? 
Ba3 Se7 Ba6 141.78(4) 1_545 . ? 
Ba1 Se7 Ba6 79.15(3) . . ? 
Sn1 Se8 Sn5 91.70(4) 3_655 . ? 
Sn1 Se8 Ba1 92.18(4) 3_655 . ? 
Sn5 Se8 Ba1 89.66(4) . . ? 
Sn1 Se8 Ba1 73.17(3) 3_655 3_655 ? 
Sn5 Se8 Ba1 123.69(4) . 3_655 ? 
Ba1 Se8 Ba1 143.04(4) . 3_655 ? 
Sn1 Se8 Ba3 121.61(4) 3_655 . ? 
Sn5 Se8 Ba3 67.50(3) . . ? 
Ba1 Se8 Ba3 138.25(4) . . ? 
Ba1 Se8 Ba3 75.43(3) 3_655 . ? 
Sn3 Se9 Ba4 90.42(4) . 1_445 ? 
Sn3 Se9 Ba3 86.00(4) . 1_545 ? 
Ba4 Se9 Ba3 92.64(3) 1_445 1_545 ? 
Sn3 Se9 Ba5 82.67(3) . 4_565 ? 
Ba4 Se9 Ba5 172.40(4) 1_445 4_565 ? 
Ba3 Se9 Ba5 90.03(4) 1_545 4_565 ? 
Sn3 Se9 Ba6 84.12(3) . 4_465 ? 
Ba4 Se9 Ba6 92.33(4) 1_445 4_465 ? 
Ba3 Se9 Ba6 168.97(4) 1_545 4_465 ? 
Ba5 Se9 Ba6 83.86(3) 4_565 4_465 ? 
Sn2 Se10 Sn6 88.15(4) . . ? 
Sn2 Se10 Ba4 80.53(3) . . ? 
Sn6 Se10 Ba4 94.24(4) . . ? 
Sn2 Se10 Ba5 97.03(4) . 1_655 ? 
Sn6 Se10 Ba5 107.88(4) . 1_655 ? 
Ba4 Se10 Ba5 157.70(4) . 1_655 ? 
Sn3 Se11 Sn4 84.24(4) 1_655 1_655 ? 
Sn3 Se11 Ba2 119.26(4) 1_655 1_655 ? 
Sn4 Se11 Ba2 70.74(3) 1_655 1_655 ? 
Sn3 Se11 Ba4 85.48(4) 1_655 1_545 ? 
Sn4 Se11 Ba4 90.47(4) 1_655 1_545 ? 
Ba2 Se11 Ba4 145.80(4) 1_655 1_545 ? 
Sn6 Se12 Ba3 97.87(4) . . ? 
Sn6 Se12 Ba4 94.43(4) . . ? 
Ba3 Se12 Ba4 88.22(3) . . ? 
Sn6 Se12 Ba6 94.01(4) . 4_575 ? 
Ba3 Se12 Ba6 167.82(4) . 4_575 ? 
Ba4 Se12 Ba6 93.56(4) . 4_575 ? 
Sn6 Se12 Ba5 94.49(4) . 4_575 ? 
Ba3 Se12 Ba5 90.35(4) . 4_575 ? 
Ba4 Se12 Ba5 171.08(4) . 4_575 ? 
Ba6 Se12 Ba5 86.03(3) 4_575 4_575 ? 
Sn3 Se13 Ba5 94.15(4) . . ? 
Sn3 Se13 Ba6 90.44(4) . . ? 
Ba5 Se13 Ba6 89.33(3) . . ? 
Sn3 Se13 Ba6 86.64(3) . 4_465 ? 
Ba5 Se13 Ba6 93.24(4) . 4_465 ? 
Ba6 Se13 Ba6 176.23(4) . 4_465 ? 
Sn3 Se13 Ba5 83.12(3) . 4_565 ? 
Ba5 Se13 Ba5 176.87(3) . 4_565 ? 
Ba6 Se13 Ba5 92.22(4) . 4_565 ? 
Ba6 Se13 Ba5 85.08(3) 4_465 4_565 ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              31.49 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    3.736 
_refine_diff_density_min   -2.615 
_refine_diff_density_rms    0.504 
