# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1878449'
loop_
_audit_author_name
_audit_author_address
thioantimonates
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-10 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Na S3 Sb'
_chemical_formula_weight         378.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.0668(16)
_cell_length_b                   14.232(4)
_cell_length_c                   7.778(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.578(3)
_cell_angle_gamma                90.00
_cell_volume                     646.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2314
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.884
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    11.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3910
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         27.57
_reflns_number_total             1486
_reflns_number_gt                1385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0125P)²+3.4415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1486
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0414
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_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 0.16933(5) 0.58154(2) 0.77457(4) 0.01344(11) Uani 1 1 d . . .
Sb1 Sb 0.37431(6) 0.59759(2) 0.33555(4) 0.01328(11) Uani 1 1 d . . .
S1 S 0.2140(2) 0.38137(9) 0.60912(17) 0.0159(3) Uani 1 1 d . . .
S2 S 0.2597(2) 0.71714(9) 1.11005(18) 0.0177(3) Uani 1 1 d . . .
S3 S 0.3047(2) 0.45920(9) 1.14356(17) 0.0151(3) Uani 1 1 d . . .
Na1 Na 0.2513(4) 0.28975(17) 0.9305(3) 0.0281(6) 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 S3 3.1359(16) 3_667 ?
Ba1 S3 3.1614(15) 3_567 ?
Ba1 S1 3.1673(15) . ?
Ba1 S2 3.1726(15) . ?
Ba1 S2 3.2441(15) 4_575 ?
Ba1 S3 3.2674(15) . ?
Ba1 S1 3.2962(15) 3_566 ?
Ba1 Sb1 3.9420(10) . ?
Ba1 Na1 3.956(3) 2_556 ?
Ba1 Sb1 4.0214(8) 3_666 ?
Ba1 Sb1 4.0735(9) 3_566 ?
Ba1 Na1 4.079(3) 3_667 ?
Sb1 S2 2.4083(14) 1_554 ?
Sb1 S1 2.4366(15) 3_666 ?
Sb1 S3 2.4390(14) 1_554 ?
Sb1 Na1 3.705(3) 2_656 ?
Sb1 Ba1 4.0214(8) 3_666 ?
Sb1 Ba1 4.0735(9) 3_566 ?
S1 Sb1 2.4366(15) 3_666 ?
S1 Na1 2.774(3) . ?
S1 Na1 2.843(3) 4_565 ?
S1 Ba1 3.2962(15) 3_566 ?
S2 Sb1 2.4083(14) 1_556 ?
S2 Na1 3.032(3) 3_567 ?
S2 Na1 3.068(3) 3_667 ?
S2 Ba1 3.2441(15) 4_576 ?
S3 Sb1 2.4390(14) 1_556 ?
S3 Na1 2.895(3) . ?
S3 Ba1 3.1359(15) 3_667 ?
S3 Ba1 3.1614(15) 3_567 ?
Na1 S1 2.843(3) 4_566 ?
Na1 S2 3.032(3) 3_567 ?
Na1 S2 3.068(3) 3_667 ?
Na1 Sb1 3.705(3) 2_646 ?
Na1 Ba1 3.956(3) 2_546 ?
Na1 Na1 4.0502(17) 4_565 ?
Na1 Na1 4.0502(17) 4_566 ?
Na1 Ba1 4.079(3) 3_667 ?
Na1 Ba1 4.275(3) 3_567 ?

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
S3 Ba1 S3 148.90(5) 3_667 3_567 ?
S3 Ba1 S1 73.91(3) 3_667 . ?
S3 Ba1 S1 95.65(4) 3_567 . ?
S3 Ba1 S2 90.22(4) 3_667 . ?
S3 Ba1 S2 84.93(4) 3_567 . ?
S1 Ba1 S2 150.06(4) . . ?
S3 Ba1 S2 88.44(4) 3_667 4_575 ?
S3 Ba1 S2 120.04(4) 3_567 4_575 ?
S1 Ba1 S2 126.31(4) . 4_575 ?
S2 Ba1 S2 77.11(2) . 4_575 ?
S3 Ba1 S3 73.81(4) 3_667 . ?
S3 Ba1 S3 75.70(4) 3_567 . ?
S1 Ba1 S3 81.31(4) . . ?
S2 Ba1 S3 69.79(4) . . ?
S2 Ba1 S3 141.99(3) 4_575 . ?
S3 Ba1 S1 130.20(4) 3_667 3_566 ?
S3 Ba1 S1 75.70(4) 3_567 3_566 ?
S1 Ba1 S1 83.84(4) . 3_566 ?
S2 Ba1 S1 124.84(4) . 3_566 ?
S2 Ba1 S1 69.78(3) 4_575 3_566 ?
S3 Ba1 S1 146.13(4) . 3_566 ?
S3 Ba1 Sb1 69.27(3) 3_667 . ?
S3 Ba1 Sb1 134.48(3) 3_567 . ?
S1 Ba1 Sb1 67.60(3) . . ?
S2 Ba1 Sb1 130.70(3) . . ?
S2 Ba1 Sb1 58.74(3) 4_575 . ?
S3 Ba1 Sb1 136.75(3) . . ?
S1 Ba1 Sb1 61.08(3) 3_566 . ?
S3 Ba1 Na1 137.01(5) 3_667 2_556 ?
S3 Ba1 Na1 72.27(5) 3_567 2_556 ?
S1 Ba1 Na1 128.77(4) . 2_556 ?
S2 Ba1 Na1 79.99(4) . 2_556 ?
S2 Ba1 Na1 48.59(5) 4_575 2_556 ?
S3 Ba1 Na1 137.39(4) . 2_556 ?
S1 Ba1 Na1 45.03(4) 3_566 2_556 ?
Sb1 Ba1 Na1 85.80(4) . 2_556 ?
S3 Ba1 Sb1 37.32(2) 3_667 3_666 ?
S3 Ba1 Sb1 129.95(3) 3_567 3_666 ?
S1 Ba1 Sb1 37.29(3) . 3_666 ?
S2 Ba1 Sb1 125.73(3) . 3_666 ?
S2 Ba1 Sb1 106.08(3) 4_575 3_666 ?
S3 Ba1 Sb1 79.88(3) . 3_666 ?
S1 Ba1 Sb1 105.51(3) 3_566 3_666 ?
Sb1 Ba1 Sb1 57.102(12) . 3_666 ?
Na1 Ba1 Sb1 142.70(4) 2_556 3_666 ?
S3 Ba1 Sb1 130.49(3) 3_667 3_566 ?
S3 Ba1 Sb1 36.74(3) 3_567 3_566 ?
S1 Ba1 Sb1 60.29(3) . 3_566 ?
S2 Ba1 Sb1 120.33(3) . 3_566 ?
S2 Ba1 Sb1 133.07(3) 4_575 3_566 ?
S3 Ba1 Sb1 81.34(3) . 3_566 ?
S1 Ba1 Sb1 64.87(3) 3_566 3_566 ?
Sb1 Ba1 Sb1 106.265(14) . 3_566 ?
Na1 Ba1 Sb1 89.19(4) 2_556 3_566 ?
Sb1 Ba1 Sb1 97.08(2) 3_666 3_566 ?
S3 Ba1 Na1 44.98(4) 3_667 3_667 ?
S3 Ba1 Na1 131.46(4) 3_567 3_667 ?
S1 Ba1 Na1 118.53(5) . 3_667 ?
S2 Ba1 Na1 48.07(4) . 3_667 ?
S2 Ba1 Na1 67.29(4) 4_575 3_667 ?
S3 Ba1 Na1 76.70(4) . 3_667 ?
S1 Ba1 Na1 136.81(4) 3_566 3_667 ?
Sb1 Ba1 Na1 92.09(4) . 3_667 ?
Na1 Ba1 Na1 104.80(2) 2_556 3_667 ?
Sb1 Ba1 Na1 82.30(4) 3_666 3_667 ?
Sb1 Ba1 Na1 157.81(3) 3_566 3_667 ?
S2 Sb1 S1 97.10(5) 1_554 3_666 ?
S2 Sb1 S3 98.97(5) 1_554 1_554 ?
S1 Sb1 S3 102.02(4) 3_666 1_554 ?
S2 Sb1 Na1 81.68(5) 1_554 2_656 ?
S1 Sb1 Na1 50.09(5) 3_666 2_656 ?
S3 Sb1 Na1 151.55(5) 1_554 2_656 ?
S2 Sb1 Ba1 125.12(4) 1_554 . ?
S1 Sb1 Ba1 113.64(3) 3_666 . ?
S3 Sb1 Ba1 116.13(3) 1_554 . ?
Na1 Sb1 Ba1 84.93(4) 2_656 . ?
S2 Sb1 Ba1 111.92(4) 1_554 3_666 ?
S1 Sb1 Ba1 51.96(3) 3_666 3_666 ?
S3 Sb1 Ba1 51.22(3) 1_554 3_666 ?
Na1 Sb1 Ba1 101.90(4) 2_656 3_666 ?
Ba1 Sb1 Ba1 122.898(12) . 3_666 ?
S2 Sb1 Ba1 103.29(4) 1_554 3_566 ?
S1 Sb1 Ba1 147.97(3) 3_666 3_566 ?
S3 Sb1 Ba1 50.84(3) 1_554 3_566 ?
Na1 Sb1 Ba1 156.94(4) 2_656 3_566 ?
Ba1 Sb1 Ba1 73.735(13) . 3_566 ?
Ba1 Sb1 Ba1 97.08(2) 3_666 3_566 ?
Sb1 S1 Na1 93.83(7) 3_666 . ?
Sb1 S1 Na1 88.80(7) 3_666 4_565 ?
Na1 S1 Na1 92.28(5) . 4_565 ?
Sb1 S1 Ba1 90.76(4) 3_666 . ?
Na1 S1 Ba1 92.97(7) . . ?
Na1 S1 Ba1 174.75(7) 4_565 . ?
Sb1 S1 Ba1 125.50(5) 3_666 3_566 ?
Na1 S1 Ba1 139.30(7) . 3_566 ?
Na1 S1 Ba1 79.87(6) 4_565 3_566 ?
Ba1 S1 Ba1 96.16(4) . 3_566 ?
Sb1 S2 Na1 98.04(6) 1_556 3_567 ?
Sb1 S2 Na1 87.38(6) 1_556 3_667 ?
Na1 S2 Na1 167.99(11) 3_567 3_667 ?
Sb1 S2 Ba1 96.98(5) 1_556 . ?
Na1 S2 Ba1 87.06(6) 3_567 . ?
Na1 S2 Ba1 81.63(6) 3_667 . ?
Sb1 S2 Ba1 112.52(5) 1_556 4_576 ?
Na1 S2 Ba1 78.06(6) 3_567 4_576 ?
Na1 S2 Ba1 109.84(6) 3_667 4_576 ?
Ba1 S2 Ba1 148.38(5) . 4_576 ?
Sb1 S3 Na1 176.08(8) 1_556 . ?
Sb1 S3 Ba1 91.46(4) 1_556 3_667 ?
Na1 S3 Ba1 85.04(6) . 3_667 ?
Sb1 S3 Ba1 92.42(4) 1_556 3_567 ?
Na1 S3 Ba1 89.69(6) . 3_567 ?
Ba1 S3 Ba1 148.90(5) 3_667 3_567 ?
Sb1 S3 Ba1 93.95(5) 1_556 . ?
Na1 S3 Ba1 88.74(6) . . ?
Ba1 S3 Ba1 106.19(4) 3_667 . ?
Ba1 S3 Ba1 104.30(4) 3_567 . ?
S1 Na1 S1 147.69(10) . 4_566 ?
S1 Na1 S3 95.38(8) . . ?
S1 Na1 S3 116.43(9) 4_566 . ?
S1 Na1 S2 95.03(8) . 3_567 ?
S1 Na1 S2 79.03(7) 4_566 3_567 ?
S3 Na1 S2 92.32(8) . 3_567 ?
S1 Na1 S2 76.69(7) . 3_667 ?
S1 Na1 S2 103.24(8) 4_566 3_667 ?
S3 Na1 S2 97.06(8) . 3_667 ?
S2 Na1 S2 167.99(10) 3_567 3_667 ?
S1 Na1 Sb1 132.88(9) . 2_646 ?
S1 Na1 Sb1 41.10(4) 4_566 2_646 ?
S3 Na1 Sb1 111.97(8) . 2_646 ?
S2 Na1 Sb1 120.13(7) 3_567 2_646 ?
S2 Na1 Sb1 62.92(5) 3_667 2_646 ?
S1 Na1 Ba1 95.80(7) . 2_546 ?
S1 Na1 Ba1 55.11(5) 4_566 2_546 ?
S3 Na1 Ba1 144.66(9) . 2_546 ?
S2 Na1 Ba1 53.35(5) 3_567 2_546 ?
S2 Na1 Ba1 118.13(8) 3_667 2_546 ?
Sb1 Na1 Ba1 83.63(5) 2_646 2_546 ?
S1 Na1 Na1 44.54(4) . 4_565 ?
S1 Na1 Na1 104.51(11) 4_566 4_565 ?
S3 Na1 Na1 138.91(10) . 4_565 ?
S2 Na1 Na1 98.91(6) 3_567 4_565 ?
S2 Na1 Na1 69.09(5) 3_667 4_565 ?
Sb1 Na1 Na1 96.16(8) 2_646 4_565 ?
Ba1 Na1 Na1 64.53(6) 2_546 4_565 ?
S1 Na1 Na1 167.27(11) . 4_566 ?
S1 Na1 Na1 43.18(6) 4_566 4_566 ?
S3 Na1 Na1 73.25(7) . 4_566 ?
S2 Na1 Na1 80.04(5) 3_567 4_566 ?
S2 Na1 Na1 109.82(5) 3_667 4_566 ?
Sb1 Na1 Na1 58.69(6) 2_646 4_566 ?
Ba1 Na1 Na1 90.66(7) 2_546 4_566 ?
Na1 Na1 Na1 147.56(13) 4_565 4_566 ?
S1 Na1 Ba1 98.35(7) . 3_667 ?
S1 Na1 Ba1 106.23(7) 4_566 3_667 ?
S3 Na1 Ba1 49.98(5) . 3_667 ?
S2 Na1 Ba1 140.84(8) 3_567 3_667 ?
S2 Na1 Ba1 50.30(5) 3_667 3_667 ?
Sb1 Na1 Ba1 74.53(5) 2_646 3_667 ?
Ba1 Na1 Ba1 158.15(7) 2_546 3_667 ?
Na1 Na1 Ba1 116.31(4) 4_565 3_667 ?
Na1 Na1 Ba1 78.91(4) 4_566 3_667 ?
S1 Na1 Ba1 111.47(8) . 3_567 ?
S1 Na1 Ba1 88.13(7) 4_566 3_567 ?
S3 Na1 Ba1 47.69(5) . 3_567 ?
S2 Na1 Ba1 47.83(4) 3_567 3_567 ?
S2 Na1 Ba1 143.31(8) 3_667 3_567 ?
Sb1 Na1 Ba1 115.35(6) 2_646 3_567 ?
Ba1 Na1 Ba1 97.12(6) 2_546 3_567 ?
Na1 Na1 Ba1 142.08(4) 4_565 3_567 ?
Na1 Na1 Ba1 56.67(4) 4_566 3_567 ?
Ba1 Na1 Ba1 93.10(5) 3_667 3_567 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.257
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22
_database_code_depnum_ccdc_archive 'CCDC 1878451'
loop_
_audit_author_name
_audit_author_address
thioantimonates
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-10 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 Li2 S6 Sb2'
_chemical_formula_weight         724.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbam

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'

_cell_length_a                   11.673(3)
_cell_length_b                   12.166(3)
_cell_length_c                   8.780(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1246.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2154
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.859
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    11.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7331
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.55
_reflns_number_total             1534
_reflns_number_gt                1349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0115P)²+0.1846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00119(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1534
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0392
_refine_ls_wR_factor_gt          0.0373
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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 0.32552(3) 0.47974(3) 0.5000 0.01544(9) Uani 1 2 d S . .
Ba2 Ba 0.00535(2) 0.33247(3) 0.0000 0.01524(9) Uani 1 2 d S . .
Sb1 Sb 0.29925(3) 0.46575(3) 0.0000 0.01621(10) Uani 1 2 d S . .
Sb2 Sb 0.00105(3) 0.28723(3) 0.5000 0.01595(10) Uani 1 2 d S . .
S1 S 0.26369(10) 0.26892(11) 0.0000 0.0156(3) Uani 1 2 d S . .
S2 S 0.16527(8) 0.50579(8) 0.20386(11) 0.0174(2) Uani 1 1 d . . .
S3 S 0.02530(8) 0.15730(8) 0.29207(11) 0.0175(2) Uani 1 1 d . . .
S4 S -0.20738(11) 0.27514(11) 0.5000 0.0162(3) Uani 1 2 d S . .
Li1 Li 0.2353(6) 0.1897(6) 0.2460(7) 0.0226(15) 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 S4 3.1245(16) 3_556 ?
Ba1 S2 3.2187(11) . ?
Ba1 S2 3.2187(11) 6_556 ?
Ba1 S4 3.2856(15) 5_566 ?
Ba1 S3 3.3214(11) 4_556 ?
Ba1 S3 3.3214(11) 7_665 ?
Ba1 S3 3.3986(11) 3_556 ?
Ba1 S3 3.3986(11) 8_665 ?
Ba1 Li1 3.465(7) 4_556 ?
Ba1 Li1 3.465(7) 7_665 ?
Ba1 Sb2 3.8403(9) 3_556 ?
Ba1 Ba1 4.1031(12) 5_666 ?
Ba2 S1 3.0789(14) 3_455 ?
Ba2 S1 3.1131(14) . ?
Ba2 S2 3.3230(11) 2_565 ?
Ba2 S2 3.3230(11) 5_565 ?
Ba2 S2 3.3369(11) . ?
Ba2 S2 3.3369(11) 6 ?
Ba2 S3 3.3425(12) 6 ?
Ba2 S3 3.3425(12) . ?
Ba2 Sb1 3.7945(9) . ?
Ba2 Li1 3.830(6) 3_455 ?
Ba2 Li1 3.830(6) 8_565 ?
Ba2 Li1 3.858(7) . ?
Sb1 S2 2.4264(11) 6 ?
Sb1 S2 2.4264(11) . ?
Sb1 S1 2.4303(15) . ?
Sb2 S3 2.4314(11) . ?
Sb2 S3 2.4314(11) 6_556 ?
Sb2 S4 2.4375(14) . ?
Sb2 Ba1 3.8403(9) 3_456 ?
S1 Li1 2.388(6) 6 ?
S1 Li1 2.388(6) . ?
S1 Ba2 3.0789(14) 3 ?
S2 Li1 2.548(7) 7_665 ?
S2 Ba2 3.3230(11) 5_565 ?
S3 Li1 2.516(7) . ?
S3 Ba1 3.3214(11) 7_655 ?
S3 Ba1 3.3986(11) 3_456 ?
S4 Li1 2.367(6) 8_565 ?
S4 Li1 2.367(6) 3_456 ?
S4 Ba1 3.1245(16) 3_456 ?
S4 Ba1 3.2856(15) 5_566 ?
Li1 S4 2.367(6) 3_556 ?
Li1 S2 2.548(7) 7_655 ?
Li1 Ba1 3.465(7) 7_655 ?
Li1 Ba2 3.830(6) 3 ?

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
S4 Ba1 S2 91.51(2) 3_556 . ?
S4 Ba1 S2 91.51(2) 3_556 6_556 ?
S2 Ba1 S2 107.76(4) . 6_556 ?
S4 Ba1 S4 148.122(16) 3_556 5_566 ?
S2 Ba1 S4 70.53(2) . 5_566 ?
S2 Ba1 S4 70.53(2) 6_556 5_566 ?
S4 Ba1 S3 135.23(2) 3_556 4_556 ?
S2 Ba1 S3 133.21(3) . 4_556 ?
S2 Ba1 S3 78.27(3) 6_556 4_556 ?
S4 Ba1 S3 68.27(3) 5_566 4_556 ?
S4 Ba1 S3 135.23(2) 3_556 7_665 ?
S2 Ba1 S3 78.27(3) . 7_665 ?
S2 Ba1 S3 133.21(3) 6_556 7_665 ?
S4 Ba1 S3 68.27(3) 5_566 7_665 ?
S3 Ba1 S3 66.69(4) 4_556 7_665 ?
S4 Ba1 S3 66.27(3) 3_556 3_556 ?
S2 Ba1 S3 151.76(3) . 3_556 ?
S2 Ba1 S3 90.75(3) 6_556 3_556 ?
S4 Ba1 S3 137.16(2) 5_566 3_556 ?
S3 Ba1 S3 70.37(3) 4_556 3_556 ?
S3 Ba1 S3 104.75(3) 7_665 3_556 ?
S4 Ba1 S3 66.27(3) 3_556 8_665 ?
S2 Ba1 S3 90.75(3) . 8_665 ?
S2 Ba1 S3 151.76(3) 6_556 8_665 ?
S4 Ba1 S3 137.16(2) 5_566 8_665 ?
S3 Ba1 S3 104.75(3) 4_556 8_665 ?
S3 Ba1 S3 70.37(3) 7_665 8_665 ?
S3 Ba1 S3 64.98(4) 3_556 8_665 ?
S4 Ba1 Li1 134.95(11) 3_556 4_556 ?
S2 Ba1 Li1 109.16(11) . 4_556 ?
S2 Ba1 Li1 44.62(11) 6_556 4_556 ?
S4 Ba1 Li1 40.95(11) 5_566 4_556 ?
S3 Ba1 Li1 43.46(11) 4_556 4_556 ?
S3 Ba1 Li1 88.95(11) 7_665 4_556 ?
S3 Ba1 Li1 99.01(11) 3_556 4_556 ?
S3 Ba1 Li1 148.01(11) 8_665 4_556 ?
S4 Ba1 Li1 134.95(11) 3_556 7_665 ?
S2 Ba1 Li1 44.62(11) . 7_665 ?
S2 Ba1 Li1 109.16(11) 6_556 7_665 ?
S4 Ba1 Li1 40.95(11) 5_566 7_665 ?
S3 Ba1 Li1 88.95(11) 4_556 7_665 ?
S3 Ba1 Li1 43.46(11) 7_665 7_665 ?
S3 Ba1 Li1 148.01(11) 3_556 7_665 ?
S3 Ba1 Li1 99.01(11) 8_665 7_665 ?
Li1 Ba1 Li1 80.1(2) 4_556 7_665 ?
S4 Ba1 Sb2 39.31(3) 3_556 3_556 ?
S2 Ba1 Sb2 113.17(2) . 3_556 ?
S2 Ba1 Sb2 113.17(2) 6_556 3_556 ?
S4 Ba1 Sb2 172.57(3) 5_566 3_556 ?
S3 Ba1 Sb2 105.68(2) 4_556 3_556 ?
S3 Ba1 Sb2 105.68(2) 7_665 3_556 ?
S3 Ba1 Sb2 38.648(18) 3_556 3_556 ?
S3 Ba1 Sb2 38.648(18) 8_665 3_556 ?
Li1 Ba1 Sb2 137.14(11) 4_556 3_556 ?
Li1 Ba1 Sb2 137.14(11) 7_665 3_556 ?
S4 Ba1 Ba1 103.96(3) 3_556 5_666 ?
S2 Ba1 Ba1 124.41(2) . 5_666 ?
S2 Ba1 Ba1 124.41(2) 6_556 5_666 ?
S4 Ba1 Ba1 107.92(3) 5_566 5_666 ?
S3 Ba1 Ba1 53.227(18) 4_556 5_666 ?
S3 Ba1 Ba1 53.227(18) 7_665 5_666 ?
S3 Ba1 Ba1 51.52(2) 3_556 5_666 ?
S3 Ba1 Ba1 51.52(2) 8_665 5_666 ?
Li1 Ba1 Ba1 96.60(11) 4_556 5_666 ?
Li1 Ba1 Ba1 96.60(11) 7_665 5_666 ?
Sb2 Ba1 Ba1 64.656(15) 3_556 5_666 ?
S1 Ba2 S1 142.001(17) 3_455 . ?
S1 Ba2 S2 71.83(3) 3_455 2_565 ?
S1 Ba2 S2 136.69(2) . 2_565 ?
S1 Ba2 S2 71.83(3) 3_455 5_565 ?
S1 Ba2 S2 136.69(2) . 5_565 ?
S2 Ba2 S2 65.18(4) 2_565 5_565 ?
S1 Ba2 S2 139.97(2) 3_455 . ?
S1 Ba2 S2 67.36(3) . . ?
S2 Ba2 S2 70.86(3) 2_565 . ?
S2 Ba2 S2 104.48(3) 5_565 . ?
S1 Ba2 S2 139.97(2) 3_455 6 ?
S1 Ba2 S2 67.36(3) . 6 ?
S2 Ba2 S2 104.48(3) 2_565 6 ?
S2 Ba2 S2 70.86(3) 5_565 6 ?
S2 Ba2 S2 64.88(4) . 6 ?
S1 Ba2 S3 78.95(2) 3_455 6 ?
S1 Ba2 S3 76.95(2) . 6 ?
S2 Ba2 S3 146.36(3) 2_565 6 ?
S2 Ba2 S3 90.35(3) 5_565 6 ?
S2 Ba2 S3 140.85(3) . 6 ?
S2 Ba2 S3 87.27(3) 6 6 ?
S1 Ba2 S3 78.95(2) 3_455 . ?
S1 Ba2 S3 76.95(2) . . ?
S2 Ba2 S3 90.35(3) 2_565 . ?
S2 Ba2 S3 146.36(2) 5_565 . ?
S2 Ba2 S3 87.27(3) . . ?
S2 Ba2 S3 140.85(3) 6 . ?
S3 Ba2 S3 100.21(4) 6 . ?
S1 Ba2 Sb1 178.32(3) 3_455 . ?
S1 Ba2 Sb1 39.68(3) . . ?
S2 Ba2 Sb1 106.79(2) 2_565 . ?
S2 Ba2 Sb1 106.79(2) 5_565 . ?
S2 Ba2 Sb1 39.123(18) . . ?
S2 Ba2 Sb1 39.123(18) 6 . ?
S3 Ba2 Sb1 102.092(19) 6 . ?
S3 Ba2 Sb1 102.092(19) . . ?
S1 Ba2 Li1 38.54(10) 3_455 3_455 ?
S1 Ba2 Li1 141.22(10) . 3_455 ?
S2 Ba2 Li1 81.50(10) 2_565 3_455 ?
S2 Ba2 Li1 40.96(11) 5_565 3_455 ?
S2 Ba2 Li1 143.84(11) . 3_455 ?
S2 Ba2 Li1 101.68(10) 6 3_455 ?
S3 Ba2 Li1 65.15(10) 6 3_455 ?
S3 Ba2 Li1 116.42(11) . 3_455 ?
Sb1 Ba2 Li1 140.73(10) . 3_455 ?
S1 Ba2 Li1 38.54(10) 3_455 8_565 ?
S1 Ba2 Li1 141.22(10) . 8_565 ?
S2 Ba2 Li1 40.96(11) 2_565 8_565 ?
S2 Ba2 Li1 81.50(10) 5_565 8_565 ?
S2 Ba2 Li1 101.68(10) . 8_565 ?
S2 Ba2 Li1 143.84(11) 6 8_565 ?
S3 Ba2 Li1 116.42(11) 6 8_565 ?
S3 Ba2 Li1 65.15(10) . 8_565 ?
Sb1 Ba2 Li1 140.73(10) . 8_565 ?
Li1 Ba2 Li1 68.64(19) 3_455 8_565 ?
S1 Ba2 Li1 117.20(10) 3_455 . ?
S1 Ba2 Li1 38.21(9) . . ?
S2 Ba2 Li1 112.46(10) 2_565 . ?
S2 Ba2 Li1 170.08(11) 5_565 . ?
S2 Ba2 Li1 66.11(11) . . ?
S2 Ba2 Li1 101.27(10) 6 . ?
S3 Ba2 Li1 95.39(10) 6 . ?
S3 Ba2 Li1 40.10(10) . . ?
Sb1 Ba2 Li1 64.10(10) . . ?
Li1 Ba2 Li1 148.91(6) 3_455 . ?
Li1 Ba2 Li1 103.02(13) 8_565 . ?
S2 Sb1 S2 95.07(5) 6 . ?
S2 Sb1 S1 95.03(3) 6 . ?
S2 Sb1 S1 95.03(3) . . ?
S2 Sb1 Ba2 60.20(3) 6 . ?
S2 Sb1 Ba2 60.20(3) . . ?
S1 Sb1 Ba2 54.87(3) . . ?
S3 Sb2 S3 97.33(5) . 6_556 ?
S3 Sb2 S4 94.41(3) . . ?
S3 Sb2 S4 94.41(3) 6_556 . ?
S3 Sb2 Ba1 60.81(3) . 3_456 ?
S3 Sb2 Ba1 60.81(3) 6_556 3_456 ?
S4 Sb2 Ba1 54.29(3) . 3_456 ?
Li1 S1 Li1 129.5(3) 6 . ?
Li1 S1 Sb1 114.91(18) 6 . ?
Li1 S1 Sb1 114.91(18) . . ?
Li1 S1 Ba2 88.02(16) 6 3 ?
Li1 S1 Ba2 88.02(16) . 3 ?
Sb1 S1 Ba2 103.79(4) . 3 ?
Li1 S1 Ba2 88.05(16) 6 . ?
Li1 S1 Ba2 88.05(16) . . ?
Sb1 S1 Ba2 85.45(4) . . ?
Ba2 S1 Ba2 170.76(5) 3 . ?
Sb1 S2 Li1 89.42(15) . 7_665 ?
Sb1 S2 Ba1 101.63(4) . . ?
Li1 S2 Ba1 72.82(14) 7_665 . ?
Sb1 S2 Ba2 96.19(4) . 5_565 ?
Li1 S2 Ba2 80.27(15) 7_665 5_565 ?
Ba1 S2 Ba2 147.33(3) . 5_565 ?
Sb1 S2 Ba2 80.68(3) . . ?
Li1 S2 Ba2 152.58(14) 7_665 . ?
Ba1 S2 Ba2 134.12(3) . . ?
Ba2 S2 Ba2 75.52(3) 5_565 . ?
Sb2 S3 Li1 97.60(16) . . ?
Sb2 S3 Ba1 94.08(3) . 7_655 ?
Li1 S3 Ba1 71.31(16) . 7_655 ?
Sb2 S3 Ba2 98.82(4) . . ?
Li1 S3 Ba2 81.05(15) . . ?
Ba1 S3 Ba2 150.80(3) 7_655 . ?
Sb2 S3 Ba1 80.55(3) . 3_456 ?
Li1 S3 Ba1 146.30(16) . 3_456 ?
Ba1 S3 Ba1 75.25(3) 7_655 3_456 ?
Ba2 S3 Ba1 132.62(3) . 3_456 ?
Li1 S4 Li1 140.8(3) 8_565 3_456 ?
Li1 S4 Sb2 105.73(16) 8_565 . ?
Li1 S4 Sb2 105.73(16) 3_456 . ?
Li1 S4 Ba1 102.35(18) 8_565 3_456 ?
Li1 S4 Ba1 102.35(18) 3_456 3_456 ?
Sb2 S4 Ba1 86.40(4) . 3_456 ?
Li1 S4 Ba1 73.59(18) 8_565 5_566 ?
Li1 S4 Ba1 73.59(18) 3_456 5_566 ?
Sb2 S4 Ba1 111.36(5) . 5_566 ?
Ba1 S4 Ba1 162.24(5) 3_456 5_566 ?
S4 Li1 S1 137.7(3) 3_556 . ?
S4 Li1 S3 98.7(2) 3_556 . ?
S1 Li1 S3 110.1(2) . . ?
S4 Li1 S2 99.6(2) 3_556 7_655 ?
S1 Li1 S2 99.2(2) . 7_655 ?
S3 Li1 S2 109.2(3) . 7_655 ?
S4 Li1 Ba1 65.45(15) 3_556 7_655 ?
S1 Li1 Ba1 155.2(3) . 7_655 ?
S3 Li1 Ba1 65.23(15) . 7_655 ?
S2 Li1 Ba1 62.56(15) 7_655 7_655 ?
S4 Li1 Ba2 108.1(2) 3_556 3 ?
S1 Li1 Ba2 53.45(12) . 3 ?
S3 Li1 Ba2 151.8(2) . 3 ?
S2 Li1 Ba2 58.77(13) 7_655 3 ?
Ba1 Li1 Ba2 118.66(19) 7_655 3 ?
S4 Li1 Ba2 130.0(3) 3_556 . ?
S1 Li1 Ba2 53.75(13) . . ?
S3 Li1 Ba2 58.85(13) . . ?
S2 Li1 Ba2 129.1(2) 7_655 . ?
Ba1 Li1 Ba2 123.34(18) 7_655 . ?
Ba2 Li1 Ba2 106.78(15) 3 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Ba2 Sb1 S2 -58.22(3) 3_455 . . 6 ?
S1 Ba2 Sb1 S2 121.78(3) . . . 6 ?
S2 Ba2 Sb1 S2 -92.46(4) 2_565 . . 6 ?
S2 Ba2 Sb1 S2 -23.99(3) 5_565 . . 6 ?
S2 Ba2 Sb1 S2 -116.45(6) . . . 6 ?
S3 Ba2 Sb1 S2 70.09(4) 6 . . 6 ?
S3 Ba2 Sb1 S2 173.46(3) . . . 6 ?
Li1 Ba2 Sb1 S2 4.73(17) 3_455 . . 6 ?
Li1 Ba2 Sb1 S2 -121.18(17) 8_565 . . 6 ?
Li1 Ba2 Sb1 S2 160.25(11) . . . 6 ?
S1 Ba2 Sb1 S2 58.22(3) 3_455 . . . ?
S1 Ba2 Sb1 S2 -121.78(3) . . . . ?
S2 Ba2 Sb1 S2 23.99(3) 2_565 . . . ?
S2 Ba2 Sb1 S2 92.46(4) 5_565 . . . ?
S2 Ba2 Sb1 S2 116.45(6) 6 . . . ?
S3 Ba2 Sb1 S2 -173.46(3) 6 . . . ?
S3 Ba2 Sb1 S2 -70.09(4) . . . . ?
Li1 Ba2 Sb1 S2 121.18(17) 3_455 . . . ?
Li1 Ba2 Sb1 S2 -4.73(17) 8_565 . . . ?
Li1 Ba2 Sb1 S2 -83.30(11) . . . . ?
S1 Ba2 Sb1 S1 180.0 3_455 . . . ?
S2 Ba2 Sb1 S1 145.76(2) 2_565 . . . ?
S2 Ba2 Sb1 S1 -145.76(2) 5_565 . . . ?
S2 Ba2 Sb1 S1 121.78(3) . . . . ?
S2 Ba2 Sb1 S1 -121.78(3) 6 . . . ?
S3 Ba2 Sb1 S1 -51.69(2) 6 . . . ?
S3 Ba2 Sb1 S1 51.69(2) . . . . ?
Li1 Ba2 Sb1 S1 -117.05(17) 3_455 . . . ?
Li1 Ba2 Sb1 S1 117.05(17) 8_565 . . . ?
Li1 Ba2 Sb1 S1 38.48(11) . . . . ?
S2 Sb1 S1 Li1 37.94(18) 6 . . 6 ?
S2 Sb1 S1 Li1 133.50(18) . . . 6 ?
Ba2 Sb1 S1 Li1 85.72(18) . . . 6 ?
S2 Sb1 S1 Li1 -133.50(18) 6 . . . ?
S2 Sb1 S1 Li1 -37.94(18) . . . . ?
Ba2 Sb1 S1 Li1 -85.72(18) . . . . ?
S2 Sb1 S1 Ba2 132.22(3) 6 . . 3 ?
S2 Sb1 S1 Ba2 -132.22(3) . . . 3 ?
Ba2 Sb1 S1 Ba2 180.0 . . . 3 ?
S2 Sb1 S1 Ba2 -47.78(3) 6 . . . ?
S2 Sb1 S1 Ba2 47.78(3) . . . . ?
S1 Ba2 S1 Li1 64.82(17) 3_455 . . 6 ?
S2 Ba2 S1 Li1 -166.93(17) 2_565 . . 6 ?
S2 Ba2 S1 Li1 -63.44(18) 5_565 . . 6 ?
S2 Ba2 S1 Li1 -150.72(18) . . . 6 ?
S2 Ba2 S1 Li1 -79.65(18) 6 . . 6 ?
S3 Ba2 S1 Li1 12.86(17) 6 . . 6 ?
S3 Ba2 S1 Li1 116.77(18) . . . 6 ?
Sb1 Ba2 S1 Li1 -115.18(17) . . . 6 ?
Li1 Ba2 S1 Li1 0.6(3) 3_455 . . 6 ?
Li1 Ba2 S1 Li1 129.01(14) 8_565 . . 6 ?
Li1 Ba2 S1 Li1 129.6(3) . . . 6 ?
S1 Ba2 S1 Li1 -64.82(17) 3_455 . . . ?
S2 Ba2 S1 Li1 63.44(18) 2_565 . . . ?
S2 Ba2 S1 Li1 166.93(17) 5_565 . . . ?
S2 Ba2 S1 Li1 79.65(18) . . . . ?
S2 Ba2 S1 Li1 150.72(18) 6 . . . ?
S3 Ba2 S1 Li1 -116.77(18) 6 . . . ?
S3 Ba2 S1 Li1 -12.86(17) . . . . ?
Sb1 Ba2 S1 Li1 115.18(17) . . . . ?
Li1 Ba2 S1 Li1 -129.01(14) 3_455 . . . ?
Li1 Ba2 S1 Li1 -0.6(3) 8_565 . . . ?
S1 Ba2 S1 Sb1 180.0 3_455 . . . ?
S2 Ba2 S1 Sb1 -51.74(4) 2_565 . . . ?
S2 Ba2 S1 Sb1 51.74(4) 5_565 . . . ?
S2 Ba2 S1 Sb1 -35.53(2) . . . . ?
S2 Ba2 S1 Sb1 35.53(2) 6 . . . ?
S3 Ba2 S1 Sb1 128.04(2) 6 . . . ?
S3 Ba2 S1 Sb1 -128.04(2) . . . . ?
Li1 Ba2 S1 Sb1 115.81(18) 3_455 . . . ?
Li1 Ba2 S1 Sb1 -115.81(18) 8_565 . . . ?
Li1 Ba2 S1 Sb1 -115.18(17) . . . . ?
S1 Ba2 S1 Ba2 0.0 3_455 . . 3 ?
S2 Ba2 S1 Ba2 128.26(4) 2_565 . . 3 ?
S2 Ba2 S1 Ba2 -128.26(4) 5_565 . . 3 ?
S2 Ba2 S1 Ba2 144.47(2) . . . 3 ?
S2 Ba2 S1 Ba2 -144.47(2) 6 . . 3 ?
S3 Ba2 S1 Ba2 -51.96(2) 6 . . 3 ?
S3 Ba2 S1 Ba2 51.96(2) . . . 3 ?
Sb1 Ba2 S1 Ba2 180.0 . . . 3 ?
Li1 Ba2 S1 Ba2 -64.19(18) 3_455 . . 3 ?
Li1 Ba2 S1 Ba2 64.19(18) 8_565 . . 3 ?
Li1 Ba2 S1 Ba2 64.82(17) . . . 3 ?
S2 Sb1 S2 Li1 -103.06(15) 6 . . 7_665 ?
S1 Sb1 S2 Li1 161.41(15) . . . 7_665 ?
Ba2 Sb1 S2 Li1 -154.33(15) . . . 7_665 ?
S2 Sb1 S2 Ba1 -175.384(10) 6 . . . ?
S1 Sb1 S2 Ba1 89.09(3) . . . . ?
Ba2 Sb1 S2 Ba1 133.35(4) . . . . ?
S2 Sb1 S2 Ba2 -22.91(4) 6 . . 5_565 ?
S1 Sb1 S2 Ba2 -118.44(3) . . . 5_565 ?
Ba2 Sb1 S2 Ba2 -74.18(3) . . . 5_565 ?
S2 Sb1 S2 Ba2 51.26(4) 6 . . . ?
S1 Sb1 S2 Ba2 -44.26(3) . . . . ?
S4 Ba1 S2 Sb1 -82.65(3) 3_556 . . . ?
S2 Ba1 S2 Sb1 -174.712(12) 6_556 . . . ?
S4 Ba1 S2 Sb1 124.27(4) 5_566 . . . ?
S3 Ba1 S2 Sb1 94.83(4) 4_556 . . . ?
S3 Ba1 S2 Sb1 53.40(3) 7_665 . . . ?
S3 Ba1 S2 Sb1 -45.97(7) 3_556 . . . ?
S3 Ba1 S2 Sb1 -16.37(3) 8_665 . . . ?
Li1 Ba1 S2 Sb1 138.12(12) 4_556 . . . ?
Li1 Ba1 S2 Sb1 85.73(16) 7_665 . . . ?
Sb2 Ba1 S2 Sb1 -48.81(4) 3_556 . . . ?
Ba1 Ba1 S2 Sb1 25.45(4) 5_666 . . . ?
S4 Ba1 S2 Li1 -168.37(15) 3_556 . . 7_665 ?
S2 Ba1 S2 Li1 99.56(15) 6_556 . . 7_665 ?
S4 Ba1 S2 Li1 38.54(15) 5_566 . . 7_665 ?
S3 Ba1 S2 Li1 9.10(16) 4_556 . . 7_665 ?
S3 Ba1 S2 Li1 -32.33(15) 7_665 . . 7_665 ?
S3 Ba1 S2 Li1 -131.70(16) 3_556 . . 7_665 ?
S3 Ba1 S2 Li1 -102.10(15) 8_665 . . 7_665 ?
Li1 Ba1 S2 Li1 52.39(18) 4_556 . . 7_665 ?
Sb2 Ba1 S2 Li1 -134.54(15) 3_556 . . 7_665 ?
Ba1 Ba1 S2 Li1 -60.28(15) 5_666 . . 7_665 ?
S4 Ba1 S2 Ba2 155.70(6) 3_556 . . 5_565 ?
S2 Ba1 S2 Ba2 63.63(7) 6_556 . . 5_565 ?
S4 Ba1 S2 Ba2 2.61(6) 5_566 . . 5_565 ?
S3 Ba1 S2 Ba2 -26.82(8) 4_556 . . 5_565 ?
S3 Ba1 S2 Ba2 -68.26(6) 7_665 . . 5_565 ?
S3 Ba1 S2 Ba2 -167.63(5) 3_556 . . 5_565 ?
S3 Ba1 S2 Ba2 -138.03(6) 8_665 . . 5_565 ?
Li1 Ba1 S2 Ba2 16.46(13) 4_556 . . 5_565 ?
Li1 Ba1 S2 Ba2 -35.93(16) 7_665 . . 5_565 ?
Sb2 Ba1 S2 Ba2 -170.47(5) 3_556 . . 5_565 ?
Ba1 Ba1 S2 Ba2 -96.21(6) 5_666 . . 5_565 ?
S4 Ba1 S2 Ba2 5.59(5) 3_556 . . . ?
S2 Ba1 S2 Ba2 -86.48(5) 6_556 . . . ?
S4 Ba1 S2 Ba2 -147.50(5) 5_566 . . . ?
S3 Ba1 S2 Ba2 -176.94(3) 4_556 . . . ?
S3 Ba1 S2 Ba2 141.63(5) 7_665 . . . ?
S3 Ba1 S2 Ba2 42.26(8) 3_556 . . . ?
S3 Ba1 S2 Ba2 71.86(4) 8_665 . . . ?
Li1 Ba1 S2 Ba2 -133.65(12) 4_556 . . . ?
Li1 Ba1 S2 Ba2 173.96(16) 7_665 . . . ?
Sb2 Ba1 S2 Ba2 39.42(5) 3_556 . . . ?
Ba1 Ba1 S2 Ba2 113.68(4) 5_666 . . . ?
S1 Ba2 S2 Sb1 -177.78(4) 3_455 . . . ?
S1 Ba2 S2 Sb1 36.02(2) . . . . ?
S2 Ba2 S2 Sb1 -155.67(3) 2_565 . . . ?
S2 Ba2 S2 Sb1 -98.93(3) 5_565 . . . ?
S2 Ba2 S2 Sb1 -38.61(3) 6 . . . ?
S3 Ba2 S2 Sb1 10.16(5) 6 . . . ?
S3 Ba2 S2 Sb1 113.01(3) . . . . ?
Li1 Ba2 S2 Sb1 -113.39(16) 3_455 . . . ?
Li1 Ba2 S2 Sb1 176.95(11) 8_565 . . . ?
Li1 Ba2 S2 Sb1 77.74(10) . . . . ?
S1 Ba2 S2 Li1 -107.6(3) 3_455 . . 7_665 ?
S1 Ba2 S2 Li1 106.2(3) . . . 7_665 ?
S2 Ba2 S2 Li1 -85.5(3) 2_565 . . 7_665 ?
S2 Ba2 S2 Li1 -28.7(3) 5_565 . . 7_665 ?
S2 Ba2 S2 Li1 31.6(3) 6 . . 7_665 ?
S3 Ba2 S2 Li1 80.3(3) 6 . . 7_665 ?
S3 Ba2 S2 Li1 -176.8(3) . . . 7_665 ?
Sb1 Ba2 S2 Li1 70.2(3) . . . 7_665 ?
Li1 Ba2 S2 Li1 -43.2(5) 3_455 . . 7_665 ?
Li1 Ba2 S2 Li1 -112.9(3) 8_565 . . 7_665 ?
Li1 Ba2 S2 Li1 147.9(3) . . . 7_665 ?
S1 Ba2 S2 Ba1 85.02(6) 3_455 . . . ?
S1 Ba2 S2 Ba1 -61.18(4) . . . . ?
S2 Ba2 S2 Ba1 107.13(4) 2_565 . . . ?
S2 Ba2 S2 Ba1 163.87(5) 5_565 . . . ?
S2 Ba2 S2 Ba1 -135.80(4) 6 . . . ?
S3 Ba2 S2 Ba1 -87.04(6) 6 . . . ?
S3 Ba2 S2 Ba1 15.82(4) . . . . ?
Sb1 Ba2 S2 Ba1 -97.20(5) . . . . ?
Li1 Ba2 S2 Ba1 149.42(16) 3_455 . . . ?
Li1 Ba2 S2 Ba1 79.75(11) 8_565 . . . ?
Li1 Ba2 S2 Ba1 -19.46(11) . . . . ?
S1 Ba2 S2 Ba2 -78.85(5) 3_455 . . 5_565 ?
S1 Ba2 S2 Ba2 134.95(3) . . . 5_565 ?
S2 Ba2 S2 Ba2 -56.74(3) 2_565 . . 5_565 ?
S2 Ba2 S2 Ba2 0.0 5_565 . . 5_565 ?
S2 Ba2 S2 Ba2 60.33(2) 6 . . 5_565 ?
S3 Ba2 S2 Ba2 109.09(4) 6 . . 5_565 ?
S3 Ba2 S2 Ba2 -148.05(2) . . . 5_565 ?
Sb1 Ba2 S2 Ba2 98.93(3) . . . 5_565 ?
Li1 Ba2 S2 Ba2 -14.45(16) 3_455 . . 5_565 ?
Li1 Ba2 S2 Ba2 -84.12(11) 8_565 . . 5_565 ?
Li1 Ba2 S2 Ba2 176.68(10) . . . 5_565 ?
S3 Sb2 S3 Li1 -95.40(16) 6_556 . . . ?
S4 Sb2 S3 Li1 169.57(16) . . . . ?
Ba1 Sb2 S3 Li1 -145.96(16) 3_456 . . . ?
S3 Sb2 S3 Ba1 -23.73(4) 6_556 . . 7_655 ?
S4 Sb2 S3 Ba1 -118.77(3) . . . 7_655 ?
Ba1 Sb2 S3 Ba1 -74.30(3) 3_456 . . 7_655 ?
S3 Sb2 S3 Ba2 -177.459(10) 6_556 . . . ?
S4 Sb2 S3 Ba2 87.51(3) . . . . ?
Ba1 Sb2 S3 Ba2 131.97(3) 3_456 . . . ?
S3 Sb2 S3 Ba1 50.57(4) 6_556 . . 3_456 ?
S4 Sb2 S3 Ba1 -44.47(3) . . . 3_456 ?
S1 Ba2 S3 Sb2 -100.89(3) 3_455 . . . ?
S1 Ba2 S3 Sb2 108.71(3) . . . . ?
S2 Ba2 S3 Sb2 -29.49(3) 2_565 . . . ?
S2 Ba2 S3 Sb2 -71.02(5) 5_565 . . . ?
S2 Ba2 S3 Sb2 41.33(3) . . . . ?
S2 Ba2 S3 Sb2 84.30(4) 6 . . . ?
S3 Ba2 S3 Sb2 -177.383(11) 6 . . . ?
Sb1 Ba2 S3 Sb2 77.77(3) . . . . ?
Li1 Ba2 S3 Sb2 -110.17(12) 3_455 . . . ?
Li1 Ba2 S3 Sb2 -62.88(12) 8_565 . . . ?
Li1 Ba2 S3 Sb2 96.38(16) . . . . ?
S1 Ba2 S3 Li1 162.73(16) 3_455 . . . ?
S1 Ba2 S3 Li1 12.34(16) . . . . ?
S2 Ba2 S3 Li1 -125.87(16) 2_565 . . . ?
S2 Ba2 S3 Li1 -167.40(16) 5_565 . . . ?
S2 Ba2 S3 Li1 -55.04(16) . . . . ?
S2 Ba2 S3 Li1 -12.07(17) 6 . . . ?
S3 Ba2 S3 Li1 86.24(16) 6 . . . ?
Sb1 Ba2 S3 Li1 -18.61(16) . . . . ?
Li1 Ba2 S3 Li1 153.45(8) 3_455 . . . ?
Li1 Ba2 S3 Li1 -159.25(16) 8_565 . . . ?
S1 Ba2 S3 Ba1 143.93(7) 3_455 . . 7_655 ?
S1 Ba2 S3 Ba1 -6.46(7) . . . 7_655 ?
S2 Ba2 S3 Ba1 -144.67(7) 2_565 . . 7_655 ?
S2 Ba2 S3 Ba1 173.80(5) 5_565 . . 7_655 ?
S2 Ba2 S3 Ba1 -73.85(7) . . . 7_655 ?
S2 Ba2 S3 Ba1 -30.87(9) 6 . . 7_655 ?
S3 Ba2 S3 Ba1 67.44(8) 6 . . 7_655 ?
Sb1 Ba2 S3 Ba1 -37.41(7) . . . 7_655 ?
Li1 Ba2 S3 Ba1 134.65(13) 3_455 . . 7_655 ?
Li1 Ba2 S3 Ba1 -178.05(14) 8_565 . . 7_655 ?
Li1 Ba2 S3 Ba1 -18.80(17) . . . 7_655 ?
S1 Ba2 S3 Ba1 -15.65(4) 3_455 . . 3_456 ?
S1 Ba2 S3 Ba1 -166.05(5) . . . 3_456 ?
S2 Ba2 S3 Ba1 55.74(4) 2_565 . . 3_456 ?
S2 Ba2 S3 Ba1 14.22(7) 5_565 . . 3_456 ?
S2 Ba2 S3 Ba1 126.57(4) . . . 3_456 ?
S2 Ba2 S3 Ba1 169.54(3) 6 . . 3_456 ?
S3 Ba2 S3 Ba1 -92.15(4) 6 . . 3_456 ?
Sb1 Ba2 S3 Ba1 163.01(4) . . . 3_456 ?
Li1 Ba2 S3 Ba1 -24.93(12) 3_455 . . 3_456 ?
Li1 Ba2 S3 Ba1 22.36(12) 8_565 . . 3_456 ?
Li1 Ba2 S3 Ba1 -178.39(17) . . . 3_456 ?
S3 Sb2 S4 Li1 -52.97(19) . . . 8_565 ?
S3 Sb2 S4 Li1 -150.68(19) 6_556 . . 8_565 ?
Ba1 Sb2 S4 Li1 -101.83(19) 3_456 . . 8_565 ?
S3 Sb2 S4 Li1 150.68(19) . . . 3_456 ?
S3 Sb2 S4 Li1 52.97(19) 6_556 . . 3_456 ?
Ba1 Sb2 S4 Li1 101.83(19) 3_456 . . 3_456 ?
S3 Sb2 S4 Ba1 48.86(3) . . . 3_456 ?
S3 Sb2 S4 Ba1 -48.86(3) 6_556 . . 3_456 ?
S3 Sb2 S4 Ba1 -131.14(3) . . . 5_566 ?
S3 Sb2 S4 Ba1 131.14(3) 6_556 . . 5_566 ?
Ba1 Sb2 S4 Ba1 180.0 3_456 . . 5_566 ?
Li1 S1 Li1 S4 161.94(16) 6 . . 3_556 ?
Sb1 S1 Li1 S4 -28.1(5) . . . 3_556 ?
Ba2 S1 Li1 S4 76.2(4) 3 . . 3_556 ?
Ba2 S1 Li1 S4 -112.2(4) . . . 3_556 ?
Li1 S1 Li1 S3 -68.0(5) 6 . . . ?
Sb1 S1 Li1 S3 101.9(2) . . . . ?
Ba2 S1 Li1 S3 -153.8(2) 3 . . . ?
Ba2 S1 Li1 S3 17.9(2) . . . . ?
Li1 S1 Li1 S2 46.5(5) 6 . . 7_655 ?
Sb1 S1 Li1 S2 -143.56(14) . . . 7_655 ?
Ba2 S1 Li1 S2 -39.28(17) 3 . . 7_655 ?
Ba2 S1 Li1 S2 132.36(18) . . . 7_655 ?
Li1 S1 Li1 Ba1 6.3(9) 6 . . 7_655 ?
Sb1 S1 Li1 Ba1 176.2(5) . . . 7_655 ?
Ba2 S1 Li1 Ba1 -79.5(6) 3 . . 7_655 ?
Ba2 S1 Li1 Ba1 92.1(6) . . . 7_655 ?
Li1 S1 Li1 Ba2 85.8(3) 6 . . 3 ?
Sb1 S1 Li1 Ba2 -104.29(9) . . . 3 ?
Ba2 S1 Li1 Ba2 171.64(4) . . . 3 ?
Li1 S1 Li1 Ba2 -85.9(3) 6 . . . ?
Sb1 S1 Li1 Ba2 84.07(9) . . . . ?
Ba2 S1 Li1 Ba2 -171.64(4) 3 . . . ?
Sb2 S3 Li1 S4 34.0(2) . . . 3_556 ?
Ba1 S3 Li1 S4 -57.73(18) 7_655 . . 3_556 ?
Ba2 S3 Li1 S4 131.8(2) . . . 3_556 ?
Ba1 S3 Li1 S4 -50.3(4) 3_456 . . 3_556 ?
Sb2 S3 Li1 S1 -114.6(2) . . . . ?
Ba1 S3 Li1 S1 153.6(3) 7_655 . . . ?
Ba2 S3 Li1 S1 -16.8(2) . . . . ?
Ba1 S3 Li1 S1 161.06(10) 3_456 . . . ?
Sb2 S3 Li1 S2 137.45(18) . . . 7_655 ?
Ba1 S3 Li1 S2 45.69(17) 7_655 . . 7_655 ?
Ba2 S3 Li1 S2 -124.8(2) . . . 7_655 ?
Ba1 S3 Li1 S2 53.1(4) 3_456 . . 7_655 ?
Sb2 S3 Li1 Ba1 91.76(7) . . . 7_655 ?
Ba2 S3 Li1 Ba1 -170.45(8) . . . 7_655 ?
Ba1 S3 Li1 Ba1 7.4(3) 3_456 . . 7_655 ?
Sb2 S3 Li1 Ba2 -163.3(5) . . . 3 ?
Ba1 S3 Li1 Ba2 104.9(6) 7_655 . . 3 ?
Ba2 S3 Li1 Ba2 -65.5(5) . . . 3 ?
Ba1 S3 Li1 Ba2 112.3(5) 3_456 . . 3 ?
Sb2 S3 Li1 Ba2 -97.80(5) . . . . ?
Ba1 S3 Li1 Ba2 170.45(8) 7_655 . . . ?
Ba1 S3 Li1 Ba2 177.9(2) 3_456 . . . ?
S1 Ba2 Li1 S4 -93.1(3) 3_455 . . 3_556 ?
S1 Ba2 Li1 S4 125.6(4) . . . 3_556 ?
S2 Ba2 Li1 S4 -12.8(3) 2_565 . . 3_556 ?
S2 Ba2 Li1 S4 61.4(7) 5_565 . . 3_556 ?
S2 Ba2 Li1 S4 42.4(3) . . . 3_556 ?
S2 Ba2 Li1 S4 98.2(3) 6 . . 3_556 ?
S3 Ba2 Li1 S4 -173.5(3) 6 . . 3_556 ?
S3 Ba2 Li1 S4 -74.0(3) . . . 3_556 ?
Sb1 Ba2 Li1 S4 85.7(3) . . . 3_556 ?
Li1 Ba2 Li1 S4 -124.8(2) 3_455 . . 3_556 ?
Li1 Ba2 Li1 S4 -54.8(3) 8_565 . . 3_556 ?
S1 Ba2 Li1 S1 141.21(10) 3_455 . . . ?
S2 Ba2 Li1 S1 -138.40(11) 2_565 . . . ?
S2 Ba2 Li1 S1 -64.2(6) 5_565 . . . ?
S2 Ba2 Li1 S1 -83.23(15) . . . . ?
S2 Ba2 Li1 S1 -27.41(16) 6 . . . ?
S3 Ba2 Li1 S1 60.88(15) 6 . . . ?
S3 Ba2 Li1 S1 160.3(3) . . . . ?
Sb1 Ba2 Li1 S1 -39.96(11) . . . . ?
Li1 Ba2 Li1 S1 109.5(3) 3_455 . . . ?
Li1 Ba2 Li1 S1 179.6(2) 8_565 . . . ?
S1 Ba2 Li1 S3 -19.12(17) 3_455 . . . ?
S1 Ba2 Li1 S3 -160.3(3) . . . . ?
S2 Ba2 Li1 S3 61.27(16) 2_565 . . . ?
S2 Ba2 Li1 S3 135.5(5) 5_565 . . . ?
S2 Ba2 Li1 S3 116.44(14) . . . . ?
S2 Ba2 Li1 S3 172.26(11) 6 . . . ?
S3 Ba2 Li1 S3 -99.45(13) 6 . . . ?
Sb1 Ba2 Li1 S3 159.71(17) . . . . ?
Li1 Ba2 Li1 S3 -50.8(2) 3_455 . . . ?
Li1 Ba2 Li1 S3 19.26(12) 8_565 . . . ?
S1 Ba2 Li1 S2 71.1(3) 3_455 . . 7_655 ?
S1 Ba2 Li1 S2 -70.1(2) . . . 7_655 ?
S2 Ba2 Li1 S2 151.5(2) 2_565 . . 7_655 ?
S2 Ba2 Li1 S2 -134.3(4) 5_565 . . 7_655 ?
S2 Ba2 Li1 S2 -153.3(3) . . . 7_655 ?
S2 Ba2 Li1 S2 -97.5(3) 6 . . 7_655 ?
S3 Ba2 Li1 S2 -9.2(3) 6 . . 7_655 ?
S3 Ba2 Li1 S2 90.3(3) . . . 7_655 ?
Sb1 Ba2 Li1 S2 -110.0(3) . . . 7_655 ?
Li1 Ba2 Li1 S2 39.4(4) 3_455 . . 7_655 ?
Li1 Ba2 Li1 S2 109.5(3) 8_565 . . 7_655 ?
S1 Ba2 Li1 Ba1 -8.7(2) 3_455 . . 7_655 ?
S1 Ba2 Li1 Ba1 -149.9(3) . . . 7_655 ?
S2 Ba2 Li1 Ba1 71.7(2) 2_565 . . 7_655 ?
S2 Ba2 Li1 Ba1 145.8(4) 5_565 . . 7_655 ?
S2 Ba2 Li1 Ba1 126.8(2) . . . 7_655 ?
S2 Ba2 Li1 Ba1 -177.35(18) 6 . . 7_655 ?
S3 Ba2 Li1 Ba1 -89.1(2) 6 . . 7_655 ?
S3 Ba2 Li1 Ba1 10.39(8) . . . 7_655 ?
Sb1 Ba2 Li1 Ba1 170.1(2) . . . 7_655 ?
Li1 Ba2 Li1 Ba1 -40.4(3) 3_455 . . 7_655 ?
Li1 Ba2 Li1 Ba1 29.66(19) 8_565 . . 7_655 ?
S1 Ba2 Li1 Ba2 134.21(12) 3_455 . . 3 ?
S1 Ba2 Li1 Ba2 -7.01(4) . . . 3 ?
S2 Ba2 Li1 Ba2 -145.41(11) 2_565 . . 3 ?
S2 Ba2 Li1 Ba2 -71.2(6) 5_565 . . 3 ?
S2 Ba2 Li1 Ba2 -90.24(16) . . . 3 ?
S2 Ba2 Li1 Ba2 -34.41(16) 6 . . 3 ?
S3 Ba2 Li1 Ba2 53.87(15) 6 . . 3 ?
S3 Ba2 Li1 Ba2 153.3(3) . . . 3 ?
Sb1 Ba2 Li1 Ba2 -46.97(12) . . . 3 ?
Li1 Ba2 Li1 Ba2 102.5(3) 3_455 . . 3 ?
Li1 Ba2 Li1 Ba2 172.6(2) 8_565 . . 3 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.160
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1878450'
loop_
_audit_author_name
_audit_author_address
thioantimonates
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-10 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Na Sb Se3'
_chemical_formula_weight         518.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.291(11)
_cell_length_b                   14.80(2)
_cell_length_c                   8.072(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.484(19)
_cell_angle_gamma                90.00
_cell_volume                     724(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    24.149
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4282
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1643
_reflns_number_gt                1329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00089(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1643
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_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 0.17340(7) 0.41942(3) 0.77775(5) 0.01556(13) Uani 1 1 d . . .
Sb1 Sb 0.37568(8) 0.40314(3) 0.33897(6) 0.01593(14) Uani 1 1 d . . .
Se1 Se 0.25841(14) 0.28109(5) 1.10915(10) 0.02011(19) Uani 1 1 d . . .
Se2 Se 0.20475(13) 0.61795(5) 0.60648(9) 0.01806(19) Uani 1 1 d . . .
Se3 Se 0.30223(12) 0.54367(5) 1.14321(9) 0.01759(19) Uani 1 1 d . . .
Na1 Na 0.7439(6) 0.2854(2) 1.0750(4) 0.0330(8) 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 Se3 3.235(5) 3_667 ?
Ba1 Se3 3.268(5) 3_567 ?
Ba1 Se2 3.275(5) . ?
Ba1 Se1 3.297(4) . ?
Ba1 Se1 3.366(5) 4_565 ?
Ba1 Se3 3.386(4) . ?
Ba1 Se2 3.412(4) 3_566 ?
Ba1 Sb1 4.078(6) . ?
Ba1 Na1 4.099(6) 4_465 ?
Ba1 Na1 4.520(8) 3_667 ?
Ba1 Na1 4.522(6) 1_455 ?
Sb1 Se1 2.553(3) 1_554 ?
Sb1 Se2 2.576(4) 3_666 ?
Sb1 Se3 2.578(3) 1_554 ?
Se1 Sb1 2.553(3) 1_556 ?
Se1 Na1 3.139(6) . ?
Se1 Na1 3.175(7) 1_455 ?
Se1 Ba1 3.366(5) 4_566 ?
Se2 Sb1 2.576(4) 3_666 ?
Se2 Na1 2.884(5) 3_667 ?
Se2 Na1 2.940(5) 2_656 ?
Se2 Ba1 3.412(4) 3_566 ?
Se3 Sb1 2.578(3) 1_556 ?
Se3 Na1 3.051(5) 3_667 ?
Se3 Ba1 3.235(5) 3_667 ?
Se3 Ba1 3.268(5) 3_567 ?
Na1 Se2 2.884(5) 3_667 ?
Na1 Se2 2.940(5) 2_646 ?
Na1 Se3 3.051(5) 3_667 ?
Na1 Se1 3.175(7) 1_655 ?
Na1 Ba1 4.099(6) 4_666 ?
Na1 Na1 4.170(7) 4_565 ?
Na1 Na1 4.170(7) 4_566 ?
Na1 Ba1 4.520(8) 3_667 ?
Na1 Ba1 4.522(6) 1_655 ?

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
Se3 Ba1 Se3 150.69(6) 3_667 3_567 ?
Se3 Ba1 Se2 76.03(3) 3_667 . ?
Se3 Ba1 Se2 95.39(5) 3_567 . ?
Se3 Ba1 Se1 90.51(4) 3_667 . ?
Se3 Ba1 Se1 84.49(6) 3_567 . ?
Se2 Ba1 Se1 152.19(3) . . ?
Se3 Ba1 Se1 87.99(5) 3_667 4_565 ?
Se3 Ba1 Se1 118.61(3) 3_567 4_565 ?
Se2 Ba1 Se1 125.87(10) . 4_565 ?
Se1 Ba1 Se1 76.82(12) . 4_565 ?
Se3 Ba1 Se3 75.06(3) 3_667 . ?
Se3 Ba1 Se3 75.98(6) 3_567 . ?
Se2 Ba1 Se3 81.57(11) . . ?
Se1 Ba1 Se3 71.39(13) . . ?
Se1 Ba1 Se3 143.52(3) 4_565 . ?
Se3 Ba1 Se2 129.30(6) 3_667 3_566 ?
Se3 Ba1 Se2 75.65(11) 3_567 3_566 ?
Se2 Ba1 Se2 82.39(7) . 3_566 ?
Se1 Ba1 Se2 124.03(9) . 3_566 ?
Se1 Ba1 Se2 68.72(6) 4_565 3_566 ?
Se3 Ba1 Se2 145.74(6) . 3_566 ?
Se3 Ba1 Sb1 69.09(7) 3_667 . ?
Se3 Ba1 Sb1 133.93(3) 3_567 . ?
Se2 Ba1 Sb1 67.57(6) . . ?
Se1 Ba1 Sb1 130.36(8) . . ?
Se1 Ba1 Sb1 58.44(5) 4_565 . ?
Se3 Ba1 Sb1 136.99(7) . . ?
Se2 Ba1 Sb1 60.29(12) 3_566 . ?
Se3 Ba1 Na1 137.08(7) 3_667 4_465 ?
Se3 Ba1 Na1 70.20(10) 3_567 4_465 ?
Se2 Ba1 Na1 127.03(9) . 4_465 ?
Se1 Ba1 Na1 79.15(11) . 4_465 ?
Se1 Ba1 Na1 49.14(10) 4_565 4_465 ?
Se3 Ba1 Na1 136.74(6) . 4_465 ?
Se2 Ba1 Na1 44.94(6) 3_566 4_465 ?
Sb1 Ba1 Na1 86.26(9) . 4_465 ?
Se3 Ba1 Na1 75.24(5) 3_667 3_667 ?
Se3 Ba1 Na1 80.46(6) 3_567 3_667 ?
Se2 Ba1 Na1 39.52(9) . 3_667 ?
Se1 Ba1 Na1 113.84(11) . 3_667 ?
Se1 Ba1 Na1 159.81(6) 4_565 3_667 ?
Se3 Ba1 Na1 42.45(5) . 3_667 ?
Se2 Ba1 Na1 113.51(5) 3_566 3_667 ?
Sb1 Ba1 Na1 104.17(5) . 3_667 ?
Na1 Ba1 Na1 146.80(6) 4_465 3_667 ?
Se3 Ba1 Na1 133.76(8) 3_667 1_455 ?
Se3 Ba1 Na1 42.42(7) 3_567 1_455 ?
Se2 Ba1 Na1 136.81(6) . 1_455 ?
Se1 Ba1 Na1 44.57(8) . 1_455 ?
Se1 Ba1 Na1 90.57(10) 4_565 1_455 ?
Se3 Ba1 Na1 79.26(11) . 1_455 ?
Se2 Ba1 Na1 92.35(13) 3_566 1_455 ?
Sb1 Ba1 Na1 143.53(6) . 1_455 ?
Na1 Ba1 Na1 57.60(10) 4_465 1_455 ?
Na1 Ba1 Na1 109.10(8) 3_667 1_455 ?
Se1 Sb1 Se2 97.04(5) 1_554 3_666 ?
Se1 Sb1 Se3 98.95(13) 1_554 1_554 ?
Se2 Sb1 Se3 102.14(3) 3_666 1_554 ?
Se1 Sb1 Ba1 125.19(8) 1_554 . ?
Se2 Sb1 Ba1 113.69(6) 3_666 . ?
Se3 Sb1 Ba1 116.00(8) 1_554 . ?
Sb1 Se1 Na1 87.14(8) 1_556 . ?
Sb1 Se1 Na1 97.99(7) 1_556 1_455 ?
Na1 Se1 Na1 170.07(12) . 1_455 ?
Sb1 Se1 Ba1 95.93(13) 1_556 . ?
Na1 Se1 Ba1 82.35(7) . . ?
Na1 Se1 Ba1 88.64(7) 1_455 . ?
Sb1 Se1 Ba1 112.09(12) 1_556 4_566 ?
Na1 Se1 Ba1 108.47(7) . 4_566 ?
Na1 Se1 Ba1 77.56(7) 1_455 4_566 ?
Ba1 Se1 Ba1 150.06(4) . 4_566 ?
Sb1 Se2 Na1 92.40(8) 3_666 3_667 ?
Sb1 Se2 Na1 86.76(8) 3_666 2_656 ?
Na1 Se2 Na1 91.45(12) 3_667 2_656 ?
Sb1 Se2 Ba1 89.63(4) 3_666 . ?
Na1 Se2 Ba1 94.21(13) 3_667 . ?
Na1 Se2 Ba1 173.41(7) 2_656 . ?
Sb1 Se2 Ba1 124.72(7) 3_666 3_566 ?
Na1 Se2 Ba1 140.86(10) 3_667 3_566 ?
Na1 Se2 Ba1 80.00(11) 2_656 3_566 ?
Ba1 Se2 Ba1 97.61(7) . 3_566 ?
Sb1 Se3 Na1 175.12(8) 1_556 3_667 ?
Sb1 Se3 Ba1 90.51(4) 1_556 3_667 ?
Na1 Se3 Ba1 84.76(8) 3_667 3_667 ?
Sb1 Se3 Ba1 92.22(5) 1_556 3_567 ?
Na1 Se3 Ba1 91.33(8) 3_667 3_567 ?
Ba1 Se3 Ba1 150.69(6) 3_667 3_567 ?
Sb1 Se3 Ba1 93.33(13) 1_556 . ?
Na1 Se3 Ba1 89.04(14) 3_667 . ?
Ba1 Se3 Ba1 104.94(3) 3_667 . ?
Ba1 Se3 Ba1 104.02(6) 3_567 . ?
Se2 Na1 Se2 149.45(13) 3_667 2_646 ?
Se2 Na1 Se3 94.27(15) 3_667 3_667 ?
Se2 Na1 Se3 114.65(16) 2_646 3_667 ?
Se2 Na1 Se1 79.16(9) 3_667 . ?
Se2 Na1 Se1 105.39(11) 2_646 . ?
Se3 Na1 Se1 97.05(10) 3_667 . ?
Se2 Na1 Se1 93.65(10) 3_667 1_655 ?
Se2 Na1 Se1 77.36(8) 2_646 1_655 ?
Se3 Na1 Se1 90.25(10) 3_667 1_655 ?
Se1 Na1 Se1 170.07(12) . 1_655 ?
Se2 Na1 Ba1 96.07(12) 3_667 4_666 ?
Se2 Na1 Ba1 55.07(10) 2_646 4_666 ?
Se3 Na1 Ba1 142.59(13) 3_667 4_666 ?
Se1 Na1 Ba1 120.19(12) . 4_666 ?
Se1 Na1 Ba1 53.30(8) 1_655 4_666 ?
Se2 Na1 Na1 163.46(14) 3_667 4_565 ?
Se2 Na1 Na1 43.73(8) 2_646 4_565 ?
Se3 Na1 Na1 70.98(12) 3_667 4_565 ?
Se1 Na1 Na1 109.34(7) . 4_565 ?
Se1 Na1 Na1 79.37(6) 1_655 4_565 ?
Ba1 Na1 Na1 91.73(11) 4_666 4_565 ?
Se2 Na1 Na1 44.82(10) 3_667 4_566 ?
Se2 Na1 Na1 107.39(16) 2_646 4_566 ?
Se3 Na1 Na1 137.95(13) 3_667 4_566 ?
Se1 Na1 Na1 70.04(6) . 4_566 ?
Se1 Na1 Na1 100.04(7) 1_655 4_566 ?
Ba1 Na1 Na1 66.30(9) 4_666 4_566 ?
Na1 Na1 Na1 150.89(18) 4_565 4_566 ?
Se2 Na1 Ba1 46.27(6) 3_667 3_667 ?
Se2 Na1 Ba1 157.70(12) 2_646 3_667 ?
Se3 Na1 Ba1 48.50(11) 3_667 3_667 ?
Se1 Na1 Ba1 92.47(8) . 3_667 ?
Se1 Na1 Ba1 87.34(8) 1_655 3_667 ?
Ba1 Na1 Ba1 126.31(11) 4_666 3_667 ?
Na1 Na1 Ba1 117.88(11) 4_565 3_667 ?
Na1 Na1 Ba1 91.04(11) 4_566 3_667 ?
Se2 Na1 Ba1 108.37(13) 3_667 1_655 ?
Se2 Na1 Ba1 86.81(12) 2_646 1_655 ?
Se3 Na1 Ba1 46.25(8) 3_667 1_655 ?
Se1 Na1 Ba1 142.05(11) . 1_655 ?
Se1 Na1 Ba1 46.78(8) 1_655 1_655 ?
Ba1 Na1 Ba1 96.46(13) 4_666 1_655 ?
Na1 Na1 Ba1 56.10(8) 4_565 1_655 ?
Na1 Na1 Ba1 141.09(7) 4_566 1_655 ?
Ba1 Na1 Ba1 70.90(8) 3_667 1_655 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.275
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1878452'
loop_
_audit_author_name
_audit_author_address
thioantimonates
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-10 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Li Sb Se3'
_chemical_formula_weight         502.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbam

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'

_cell_length_a                   12.117(4)
_cell_length_b                   12.644(5)
_cell_length_c                   9.102(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1394.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2546
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.786
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.791
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    25.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8258
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.58
_reflns_number_total             1719
_reflns_number_gt                1501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0141P)²+0.0799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00112(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1719
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Sb1 Sb 0.29698(4) 0.46524(3) 0.5000 0.01837(11) Uani 1 2 d S . .
Sb2 Sb 0.49800(4) 0.21537(3) 0.0000 0.01800(11) Uani 1 2 d S . .
Ba1 Ba 0.32786(3) 0.48083(3) 0.0000 0.01593(10) Uani 1 2 d S . .
Ba2 Ba 0.00656(3) 0.33348(3) 0.5000 0.01606(10) Uani 1 2 d S . .
Se1 Se 0.52176(4) 0.34714(3) 0.21240(5) 0.01803(11) Uani 1 1 d . . .
Se2 Se 0.28646(6) 0.22808(5) 0.0000 0.01709(15) Uani 1 2 d S . .
Se3 Se 0.26426(5) 0.26569(5) 0.5000 0.01619(14) Uani 1 2 d S . .
Se4 Se 0.16072(4) 0.50425(3) 0.29171(5) 0.01834(11) Uani 1 1 d . . .
Li1 Li 0.2336(8) 0.1866(7) 0.2541(8) 0.029(2) 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
Sb1 Se3 2.5540(12) . ?
Sb1 Se4 2.5620(8) . ?
Sb1 Se4 2.5620(8) 6_556 ?
Sb1 Ba2 3.8934(12) . ?
Sb2 Se2 2.5682(12) . ?
Sb2 Se1 2.5683(8) . ?
Sb2 Se1 2.5683(8) 6 ?
Sb2 Ba1 3.9390(13) . ?
Ba1 Se2 3.2349(14) . ?
Ba1 Se4 3.3525(10) 6 ?
Ba1 Se4 3.3525(10) . ?
Ba1 Se2 3.4194(14) 7_665 ?
Ba1 Se1 3.4335(9) 2_665 ?
Ba1 Se1 3.4335(9) 5_665 ?
Ba1 Se1 3.4806(9) . ?
Ba1 Se1 3.4806(9) 6 ?
Ba1 Li1 3.560(8) 7_665 ?
Ba1 Li1 3.560(8) 4 ?
Ba1 Ba1 4.1998(16) 5_665 ?
Ba2 Se3 3.1925(12) 3_456 ?
Ba2 Se3 3.2380(12) . ?
Ba2 Se4 3.4272(9) 6_556 ?
Ba2 Se4 3.4272(9) . ?
Ba2 Se4 3.4514(9) 2_565 ?
Ba2 Se4 3.4514(9) 5_566 ?
Ba2 Se1 3.4788(10) 8_565 ?
Ba2 Se1 3.4788(10) 3_456 ?
Ba2 Li1 4.002(9) 8_565 ?
Ba2 Li1 4.002(9) 3_456 ?
Ba2 Li1 4.003(9) 6_556 ?
Se1 Li1 2.630(10) 8_665 ?
Se1 Ba1 3.4335(9) 5_665 ?
Se1 Ba2 3.4788(10) 3_556 ?
Se2 Li1 2.456(8) 6 ?
Se2 Li1 2.456(8) . ?
Se2 Ba1 3.4194(13) 7_655 ?
Se3 Li1 2.479(8) . ?
Se3 Li1 2.479(8) 6_556 ?
Se3 Ba2 3.1925(12) 3_556 ?
Se4 Li1 2.660(9) 7_665 ?
Se4 Ba2 3.4514(9) 5_566 ?
Li1 Se1 2.630(10) 8_565 ?
Li1 Se4 2.660(9) 7_655 ?
Li1 Ba1 3.560(8) 7_655 ?
Li1 Ba2 4.002(9) 3_556 ?

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
Se3 Sb1 Se4 95.17(2) . . ?
Se3 Sb1 Se4 95.17(2) . 6_556 ?
Se4 Sb1 Se4 95.46(4) . 6_556 ?
Se3 Sb1 Ba2 55.735(19) . . ?
Se4 Sb1 Ba2 59.99(2) . . ?
Se4 Sb1 Ba2 59.99(2) 6_556 . ?
Se2 Sb2 Se1 94.087(19) . . ?
Se2 Sb2 Se1 94.087(19) . 6 ?
Se1 Sb2 Se1 97.66(4) . 6 ?
Se2 Sb2 Ba1 54.85(2) . . ?
Se1 Sb2 Ba1 60.39(2) . . ?
Se1 Sb2 Ba1 60.39(2) 6 . ?
Se2 Ba1 Se4 89.634(14) . 6 ?
Se2 Ba1 Se4 89.634(14) . . ?
Se4 Ba1 Se4 104.75(3) 6 . ?
Se2 Ba1 Se2 147.18(2) . 7_665 ?
Se4 Ba1 Se2 71.005(14) 6 7_665 ?
Se4 Ba1 Se2 71.005(14) . 7_665 ?
Se2 Ba1 Se1 135.082(17) . 2_665 ?
Se4 Ba1 Se1 135.28(2) 6 2_665 ?
Se4 Ba1 Se1 79.55(2) . 2_665 ?
Se2 Ba1 Se1 68.64(3) 7_665 2_665 ?
Se2 Ba1 Se1 135.082(17) . 5_665 ?
Se4 Ba1 Se1 79.55(2) 6 5_665 ?
Se4 Ba1 Se1 135.28(2) . 5_665 ?
Se2 Ba1 Se1 68.64(3) 7_665 5_665 ?
Se1 Ba1 Se1 68.53(3) 2_665 5_665 ?
Se2 Ba1 Se1 67.97(2) . . ?
Se4 Ba1 Se1 152.947(16) 6 . ?
Se4 Ba1 Se1 90.62(3) . . ?
Se2 Ba1 Se1 135.845(15) 7_665 . ?
Se1 Ba1 Se1 68.69(3) 2_665 . ?
Se1 Ba1 Se1 105.20(3) 5_665 . ?
Se2 Ba1 Se1 67.97(2) . 6 ?
Se4 Ba1 Se1 90.62(3) 6 6 ?
Se4 Ba1 Se1 152.947(16) . 6 ?
Se2 Ba1 Se1 135.845(15) 7_665 6 ?
Se1 Ba1 Se1 105.20(3) 2_665 6 ?
Se1 Ba1 Se1 68.69(3) 5_665 6 ?
Se1 Ba1 Se1 67.48(3) . 6 ?
Se2 Ba1 Li1 133.60(14) . 7_665 ?
Se4 Ba1 Li1 108.88(14) 6 7_665 ?
Se4 Ba1 Li1 45.14(14) . 7_665 ?
Se2 Ba1 Li1 41.15(13) 7_665 7_665 ?
Se1 Ba1 Li1 44.12(15) 2_665 7_665 ?
Se1 Ba1 Li1 90.79(14) 5_665 7_665 ?
Se1 Ba1 Li1 97.78(14) . 7_665 ?
Se1 Ba1 Li1 148.98(15) 6 7_665 ?
Se2 Ba1 Li1 133.60(14) . 4 ?
Se4 Ba1 Li1 45.14(14) 6 4 ?
Se4 Ba1 Li1 108.88(14) . 4 ?
Se2 Ba1 Li1 41.15(13) 7_665 4 ?
Se1 Ba1 Li1 90.79(14) 2_665 4 ?
Se1 Ba1 Li1 44.12(15) 5_665 4 ?
Se1 Ba1 Li1 148.98(15) . 4 ?
Se1 Ba1 Li1 97.78(14) 6 4 ?
Li1 Ba1 Li1 81.0(3) 7_665 4 ?
Se2 Ba1 Sb2 40.48(2) . . ?
Se4 Ba1 Sb2 113.045(14) 6 . ?
Se4 Ba1 Sb2 113.045(15) . . ?
Se2 Ba1 Sb2 172.338(18) 7_665 . ?
Se1 Ba1 Sb2 105.19(3) 2_665 . ?
Se1 Ba1 Sb2 105.19(3) 5_665 . ?
Se1 Ba1 Sb2 39.906(12) . . ?
Se1 Ba1 Sb2 39.906(12) 6 . ?
Li1 Ba1 Sb2 137.08(14) 7_665 . ?
Li1 Ba1 Sb2 137.08(14) 4 . ?
Se2 Ba1 Ba1 105.549(18) . 5_665 ?
Se4 Ba1 Ba1 126.147(17) 6 5_665 ?
Se4 Ba1 Ba1 126.147(17) . 5_665 ?
Se2 Ba1 Ba1 107.27(2) 7_665 5_665 ?
Se1 Ba1 Ba1 53.109(14) 2_665 5_665 ?
Se1 Ba1 Ba1 53.109(13) 5_665 5_665 ?
Se1 Ba1 Ba1 52.089(17) . 5_665 ?
Se1 Ba1 Ba1 52.089(17) 6 5_665 ?
Li1 Ba1 Ba1 97.08(15) 7_665 5_665 ?
Li1 Ba1 Ba1 97.08(15) 4 5_665 ?
Sb2 Ba1 Ba1 65.07(2) . 5_665 ?
Se3 Ba2 Se3 141.52(2) 3_456 . ?
Se3 Ba2 Se4 138.477(15) 3_456 6_556 ?
Se3 Ba2 Se4 68.97(2) . 6_556 ?
Se3 Ba2 Se4 138.477(15) 3_456 . ?
Se3 Ba2 Se4 68.97(2) . . ?
Se4 Ba2 Se4 67.17(3) 6_556 . ?
Se3 Ba2 Se4 72.15(2) 3_456 2_565 ?
Se3 Ba2 Se4 136.359(15) . 2_565 ?
Se4 Ba2 Se4 104.44(3) 6_556 2_565 ?
Se4 Ba2 Se4 69.00(3) . 2_565 ?
Se3 Ba2 Se4 72.15(2) 3_456 5_566 ?
Se3 Ba2 Se4 136.359(15) . 5_566 ?
Se4 Ba2 Se4 69.00(3) 6_556 5_566 ?
Se4 Ba2 Se4 104.44(3) . 5_566 ?
Se4 Ba2 Se4 66.64(3) 2_565 5_566 ?
Se3 Ba2 Se1 77.926(17) 3_456 8_565 ?
Se3 Ba2 Se1 77.009(14) . 8_565 ?
Se4 Ba2 Se1 143.23(2) 6_556 8_565 ?
Se4 Ba2 Se1 88.20(3) . 8_565 ?
Se4 Ba2 Se1 90.46(3) 2_565 8_565 ?
Se4 Ba2 Se1 146.580(19) 5_566 8_565 ?
Se3 Ba2 Se1 77.926(17) 3_456 3_456 ?
Se3 Ba2 Se1 77.009(14) . 3_456 ?
Se4 Ba2 Se1 88.20(3) 6_556 3_456 ?
Se4 Ba2 Se1 143.23(2) . 3_456 ?
Se4 Ba2 Se1 146.580(19) 2_565 3_456 ?
Se4 Ba2 Se1 90.46(3) 5_566 3_456 ?
Se1 Ba2 Se1 97.61(3) 8_565 3_456 ?
Se3 Ba2 Sb1 177.793(17) 3_456 . ?
Se3 Ba2 Sb1 40.68(2) . . ?
Se4 Ba2 Sb1 40.341(13) 6_556 . ?
Se4 Ba2 Sb1 40.341(13) . . ?
Se4 Ba2 Sb1 106.05(2) 2_565 . ?
Se4 Ba2 Sb1 106.05(2) 5_566 . ?
Se1 Ba2 Sb1 103.478(16) 8_565 . ?
Se1 Ba2 Sb1 103.478(16) 3_456 . ?
Se3 Ba2 Li1 38.27(12) 3_456 8_565 ?
Se3 Ba2 Li1 141.28(12) . 8_565 ?
Se4 Ba2 Li1 143.12(13) 6_556 8_565 ?
Se4 Ba2 Li1 100.44(12) . 8_565 ?
Se4 Ba2 Li1 40.99(13) 2_565 8_565 ?
Se4 Ba2 Li1 81.93(13) 5_566 8_565 ?
Se1 Ba2 Li1 65.24(12) 8_565 8_565 ?
Se1 Ba2 Li1 115.02(12) 3_456 8_565 ?
Sb1 Ba2 Li1 140.74(12) . 8_565 ?
Se3 Ba2 Li1 38.27(12) 3_456 3_456 ?
Se3 Ba2 Li1 141.28(12) . 3_456 ?
Se4 Ba2 Li1 100.44(12) 6_556 3_456 ?
Se4 Ba2 Li1 143.12(13) . 3_456 ?
Se4 Ba2 Li1 81.93(13) 2_565 3_456 ?
Se4 Ba2 Li1 40.99(13) 5_566 3_456 ?
Se1 Ba2 Li1 115.02(12) 8_565 3_456 ?
Se1 Ba2 Li1 65.24(12) 3_456 3_456 ?
Sb1 Ba2 Li1 140.74(12) . 3_456 ?
Li1 Ba2 Li1 68.0(2) 8_565 3_456 ?
Se3 Ba2 Li1 116.73(13) 3_456 6_556 ?
Se3 Ba2 Li1 38.24(12) . 6_556 ?
Se4 Ba2 Li1 66.94(13) 6_556 6_556 ?
Se4 Ba2 Li1 103.12(13) . 6_556 ?
Se4 Ba2 Li1 170.55(13) 2_565 6_556 ?
Se4 Ba2 Li1 111.85(12) 5_566 6_556 ?
Se1 Ba2 Li1 94.58(12) 8_565 6_556 ?
Se1 Ba2 Li1 40.40(13) 3_456 6_556 ?
Sb1 Ba2 Li1 65.00(13) . 6_556 ?
Li1 Ba2 Li1 148.35(8) 8_565 6_556 ?
Li1 Ba2 Li1 103.05(16) 3_456 6_556 ?
Sb2 Se1 Li1 96.47(18) . 8_665 ?
Sb2 Se1 Ba1 92.67(3) . 5_665 ?
Li1 Se1 Ba1 70.50(18) 8_665 5_665 ?
Sb2 Se1 Ba2 97.74(3) . 3_556 ?
Li1 Se1 Ba2 80.58(18) 8_665 3_556 ?
Ba1 Se1 Ba2 150.19(2) 5_665 3_556 ?
Sb2 Se1 Ba1 79.71(3) . . ?
Li1 Se1 Ba1 144.88(18) 8_665 . ?
Ba1 Se1 Ba1 74.80(3) 5_665 . ?
Ba2 Se1 Ba1 134.51(2) 3_556 . ?
Li1 Se2 Li1 140.6(4) 6 . ?
Li1 Se2 Sb2 104.3(2) 6 . ?
Li1 Se2 Sb2 104.3(2) . . ?
Li1 Se2 Ba1 104.5(2) 6 . ?
Li1 Se2 Ba1 104.5(2) . . ?
Sb2 Se2 Ba1 84.67(2) . . ?
Li1 Se2 Ba1 72.5(2) 6 7_655 ?
Li1 Se2 Ba1 72.5(2) . 7_655 ?
Sb2 Se2 Ba1 110.31(3) . 7_655 ?
Ba1 Se2 Ba1 165.02(2) . 7_655 ?
Li1 Se3 Li1 129.0(4) . 6_556 ?
Li1 Se3 Sb1 114.9(2) . . ?
Li1 Se3 Sb1 114.9(2) 6_556 . ?
Li1 Se3 Ba2 88.8(2) . 3_556 ?
Li1 Se3 Ba2 88.8(2) 6_556 3_556 ?
Sb1 Se3 Ba2 104.20(3) . 3_556 ?
Li1 Se3 Ba2 87.8(2) . . ?
Li1 Se3 Ba2 87.8(2) 6_556 . ?
Sb1 Se3 Ba2 83.58(2) . . ?
Ba2 Se3 Ba2 172.22(2) 3_556 . ?
Sb1 Se4 Li1 87.24(18) . 7_665 ?
Sb1 Se4 Ba1 100.36(3) . . ?
Li1 Se4 Ba1 71.57(18) 7_665 . ?
Sb1 Se4 Ba2 79.67(3) . . ?
Li1 Se4 Ba2 151.62(17) 7_665 . ?
Ba1 Se4 Ba2 135.37(2) . . ?
Sb1 Se4 Ba2 94.96(3) . 5_566 ?
Li1 Se4 Ba2 80.68(19) 7_665 5_566 ?
Ba1 Se4 Ba2 147.386(18) . 5_566 ?
Ba2 Se4 Ba2 75.56(3) . 5_566 ?
Se2 Li1 Se3 136.5(4) . . ?
Se2 Li1 Se1 98.8(3) . 8_565 ?
Se3 Li1 Se1 110.0(3) . 8_565 ?
Se2 Li1 Se4 100.4(3) . 7_655 ?
Se3 Li1 Se4 99.3(3) . 7_655 ?
Se1 Li1 Se4 110.3(3) 8_565 7_655 ?
Se2 Li1 Ba1 66.35(18) . 7_655 ?
Se3 Li1 Ba1 155.9(3) . 7_655 ?
Se1 Li1 Ba1 65.38(18) 8_565 7_655 ?
Se4 Li1 Ba1 63.29(17) 7_655 7_655 ?
Se2 Li1 Ba2 108.9(3) . 3_556 ?
Se3 Li1 Ba2 52.90(17) . 3_556 ?
Se1 Li1 Ba2 151.3(3) 8_565 3_556 ?
Se4 Li1 Ba2 58.33(17) 7_655 3_556 ?
Ba1 Li1 Ba2 119.3(2) 7_655 3_556 ?
Se2 Li1 Ba2 127.4(3) . . ?
Se3 Li1 Ba2 53.93(16) . . ?
Se1 Li1 Ba2 59.02(17) 8_565 . ?
Se4 Li1 Ba2 131.4(3) 7_655 . ?
Ba1 Li1 Ba2 124.0(3) 7_655 . ?
Ba2 Li1 Ba2 106.54(18) 3_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 Sb2 Ba1 Se2 -120.025(17) . . . . ?
Se1 Sb2 Ba1 Se2 120.025(17) 6 . . . ?
Se2 Sb2 Ba1 Se4 -59.393(16) . . . 6 ?
Se1 Sb2 Ba1 Se4 -179.418(19) . . . 6 ?
Se1 Sb2 Ba1 Se4 60.63(3) 6 . . 6 ?
Se2 Sb2 Ba1 Se4 59.394(16) . . . . ?
Se1 Sb2 Ba1 Se4 -60.63(3) . . . . ?
Se1 Sb2 Ba1 Se4 179.418(19) 6 . . . ?
Se2 Sb2 Ba1 Se2 180.0 . . . 7_665 ?
Se1 Sb2 Ba1 Se2 59.975(17) . . . 7_665 ?
Se1 Sb2 Ba1 Se2 -59.975(17) 6 . . 7_665 ?
Se2 Sb2 Ba1 Se1 144.307(15) . . . 2_665 ?
Se1 Sb2 Ba1 Se1 24.282(17) . . . 2_665 ?
Se1 Sb2 Ba1 Se1 -95.67(3) 6 . . 2_665 ?
Se2 Sb2 Ba1 Se1 -144.307(15) . . . 5_665 ?
Se1 Sb2 Ba1 Se1 95.67(3) . . . 5_665 ?
Se1 Sb2 Ba1 Se1 -24.283(17) 6 . . 5_665 ?
Se2 Sb2 Ba1 Se1 120.025(17) . . . . ?
Se1 Sb2 Ba1 Se1 -119.95(3) 6 . . . ?
Se2 Sb2 Ba1 Se1 -120.025(17) . . . 6 ?
Se1 Sb2 Ba1 Se1 119.95(3) . . . 6 ?
Se2 Sb2 Ba1 Li1 107.5(2) . . . 7_665 ?
Se1 Sb2 Ba1 Li1 -12.6(2) . . . 7_665 ?
Se1 Sb2 Ba1 Li1 -132.5(2) 6 . . 7_665 ?
Se2 Sb2 Ba1 Li1 -107.5(2) . . . 4 ?
Se1 Sb2 Ba1 Li1 132.5(2) . . . 4 ?
Se1 Sb2 Ba1 Li1 12.6(2) 6 . . 4 ?
Se2 Sb2 Ba1 Ba1 180.0 . . . 5_665 ?
Se1 Sb2 Ba1 Ba1 59.975(17) . . . 5_665 ?
Se1 Sb2 Ba1 Ba1 -59.975(17) 6 . . 5_665 ?
Se3 Sb1 Ba2 Se3 180.0 . . . 3_456 ?
Se4 Sb1 Ba2 Se3 -58.707(18) . . . 3_456 ?
Se4 Sb1 Ba2 Se3 58.707(18) 6_556 . . 3_456 ?
Se4 Sb1 Ba2 Se3 121.293(18) . . . . ?
Se4 Sb1 Ba2 Se3 -121.293(18) 6_556 . . . ?
Se3 Sb1 Ba2 Se4 121.293(18) . . . 6_556 ?
Se4 Sb1 Ba2 Se4 -117.41(4) . . . 6_556 ?
Se3 Sb1 Ba2 Se4 -121.293(18) . . . . ?
Se4 Sb1 Ba2 Se4 117.41(4) 6_556 . . . ?
Se3 Sb1 Ba2 Se4 -145.141(15) . . . 2_565 ?
Se4 Sb1 Ba2 Se4 -23.848(16) . . . 2_565 ?
Se4 Sb1 Ba2 Se4 93.57(3) 6_556 . . 2_565 ?
Se3 Sb1 Ba2 Se4 145.141(15) . . . 5_566 ?
Se4 Sb1 Ba2 Se4 -93.57(3) . . . 5_566 ?
Se4 Sb1 Ba2 Se4 23.848(16) 6_556 . . 5_566 ?
Se3 Sb1 Ba2 Se1 -50.696(16) . . . 8_565 ?
Se4 Sb1 Ba2 Se1 70.60(3) . . . 8_565 ?
Se4 Sb1 Ba2 Se1 -171.988(17) 6_556 . . 8_565 ?
Se3 Sb1 Ba2 Se1 50.696(16) . . . 3_456 ?
Se4 Sb1 Ba2 Se1 171.988(17) . . . 3_456 ?
Se4 Sb1 Ba2 Se1 -70.60(3) 6_556 . . 3_456 ?
Se3 Sb1 Ba2 Li1 -117.9(2) . . . 8_565 ?
Se4 Sb1 Ba2 Li1 3.4(2) . . . 8_565 ?
Se4 Sb1 Ba2 Li1 120.8(2) 6_556 . . 8_565 ?
Se3 Sb1 Ba2 Li1 117.9(2) . . . 3_456 ?
Se4 Sb1 Ba2 Li1 -120.8(2) . . . 3_456 ?
Se4 Sb1 Ba2 Li1 -3.4(2) 6_556 . . 3_456 ?
Se3 Sb1 Ba2 Li1 38.09(13) . . . 6_556 ?
Se4 Sb1 Ba2 Li1 159.39(13) . . . 6_556 ?
Se4 Sb1 Ba2 Li1 -83.20(13) 6_556 . . 6_556 ?
Se2 Sb2 Se1 Li1 170.09(18) . . . 8_665 ?
Se1 Sb2 Se1 Li1 -95.22(18) 6 . . 8_665 ?
Ba1 Sb2 Se1 Li1 -144.69(18) . . . 8_665 ?
Se2 Sb2 Se1 Ba1 -119.24(2) . . . 5_665 ?
Se1 Sb2 Se1 Ba1 -24.56(3) 6 . . 5_665 ?
Ba1 Sb2 Se1 Ba1 -74.03(3) . . . 5_665 ?
Se2 Sb2 Se1 Ba2 88.763(18) . . . 3_556 ?
Se1 Sb2 Se1 Ba2 -176.551(12) 6 . . 3_556 ?
Ba1 Sb2 Se1 Ba2 133.98(2) . . . 3_556 ?
Se2 Sb2 Se1 Ba1 -45.216(18) . . . . ?
Se1 Sb2 Se1 Ba1 49.47(3) 6 . . . ?
Se2 Ba1 Se1 Sb2 37.325(18) . . . . ?
Se4 Ba1 Se1 Sb2 1.18(4) 6 . . . ?
Se4 Ba1 Se1 Sb2 126.68(2) . . . . ?
Se2 Ba1 Se1 Sb2 -170.46(2) 7_665 . . . ?
Se1 Ba1 Se1 Sb2 -154.79(2) 2_665 . . . ?
Se1 Ba1 Se1 Sb2 -95.65(3) 5_665 . . . ?
Se1 Ba1 Se1 Sb2 -36.994(18) 6 . . . ?
Li1 Ba1 Se1 Sb2 171.40(15) 7_665 . . . ?
Li1 Ba1 Se1 Sb2 -103.1(3) 4 . . . ?
Ba1 Ba1 Se1 Sb2 -95.65(3) 5_665 . . . ?
Se2 Ba1 Se1 Li1 123.9(3) . . . 8_665 ?
Se4 Ba1 Se1 Li1 87.8(3) 6 . . 8_665 ?
Se4 Ba1 Se1 Li1 -146.7(3) . . . 8_665 ?
Se2 Ba1 Se1 Li1 -83.9(3) 7_665 . . 8_665 ?
Se1 Ba1 Se1 Li1 -68.2(3) 2_665 . . 8_665 ?
Se1 Ba1 Se1 Li1 -9.0(3) 5_665 . . 8_665 ?
Se1 Ba1 Se1 Li1 49.6(3) 6 . . 8_665 ?
Li1 Ba1 Se1 Li1 -102.0(2) 7_665 . . 8_665 ?
Li1 Ba1 Se1 Li1 -16.5(6) 4 . . 8_665 ?
Sb2 Ba1 Se1 Li1 86.6(3) . . . 8_665 ?
Ba1 Ba1 Se1 Li1 -9.0(3) 5_665 . . 8_665 ?
Se2 Ba1 Se1 Ba1 132.973(18) . . . 5_665 ?
Se4 Ba1 Se1 Ba1 96.83(4) 6 . . 5_665 ?
Se4 Ba1 Se1 Ba1 -137.671(19) . . . 5_665 ?
Se2 Ba1 Se1 Ba1 -74.81(3) 7_665 . . 5_665 ?
Se1 Ba1 Se1 Ba1 -59.14(2) 2_665 . . 5_665 ?
Se1 Ba1 Se1 Ba1 0.0 5_665 . . 5_665 ?
Se1 Ba1 Se1 Ba1 58.655(19) 6 . . 5_665 ?
Li1 Ba1 Se1 Ba1 -92.95(15) 7_665 . . 5_665 ?
Li1 Ba1 Se1 Ba1 -7.4(3) 4 . . 5_665 ?
Sb2 Ba1 Se1 Ba1 95.65(3) . . . 5_665 ?
Se2 Ba1 Se1 Ba2 -53.44(2) . . . 3_556 ?
Se4 Ba1 Se1 Ba2 -89.58(4) 6 . . 3_556 ?
Se4 Ba1 Se1 Ba2 35.92(3) . . . 3_556 ?
Se2 Ba1 Se1 Ba2 98.78(3) 7_665 . . 3_556 ?
Se1 Ba1 Se1 Ba2 114.45(2) 2_665 . . 3_556 ?
Se1 Ba1 Se1 Ba2 173.59(2) 5_665 . . 3_556 ?
Se1 Ba1 Se1 Ba2 -127.76(2) 6 . . 3_556 ?
Li1 Ba1 Se1 Ba2 80.64(15) 7_665 . . 3_556 ?
Li1 Ba1 Se1 Ba2 166.1(3) 4 . . 3_556 ?
Sb2 Ba1 Se1 Ba2 -90.76(3) . . . 3_556 ?
Ba1 Ba1 Se1 Ba2 173.59(2) 5_665 . . 3_556 ?
Se1 Sb2 Se2 Li1 152.7(2) . . . 6 ?
Se1 Sb2 Se2 Li1 54.7(2) 6 . . 6 ?
Ba1 Sb2 Se2 Li1 103.7(2) . . . 6 ?
Se1 Sb2 Se2 Li1 -54.7(2) . . . . ?
Se1 Sb2 Se2 Li1 -152.7(2) 6 . . . ?
Ba1 Sb2 Se2 Li1 -103.7(2) . . . . ?
Se1 Sb2 Se2 Ba1 48.995(19) . . . . ?
Se1 Sb2 Se2 Ba1 -48.995(19) 6 . . . ?
Se1 Sb2 Se2 Ba1 -131.005(19) . . . 7_655 ?
Se1 Sb2 Se2 Ba1 131.005(19) 6 . . 7_655 ?
Ba1 Sb2 Se2 Ba1 180.0 . . . 7_655 ?
Se4 Ba1 Se2 Li1 24.2(2) 6 . . 6 ?
Se4 Ba1 Se2 Li1 129.0(2) . . . 6 ?
Se2 Ba1 Se2 Li1 76.6(2) 7_665 . . 6 ?
Se1 Ba1 Se2 Li1 -156.3(2) 2_665 . . 6 ?
Se1 Ba1 Se2 Li1 -50.5(2) 5_665 . . 6 ?
Se1 Ba1 Se2 Li1 -140.2(2) . . . 6 ?
Se1 Ba1 Se2 Li1 -66.6(2) 6 . . 6 ?
Li1 Ba1 Se2 Li1 140.36(14) 7_665 . . 6 ?
Li1 Ba1 Se2 Li1 12.8(4) 4 . . 6 ?
Sb2 Ba1 Se2 Li1 -103.4(2) . . . 6 ?
Ba1 Ba1 Se2 Li1 -103.4(2) 5_665 . . 6 ?
Se4 Ba1 Se2 Li1 -129.0(2) 6 . . . ?
Se4 Ba1 Se2 Li1 -24.2(2) . . . . ?
Se2 Ba1 Se2 Li1 -76.6(2) 7_665 . . . ?
Se1 Ba1 Se2 Li1 50.5(2) 2_665 . . . ?
Se1 Ba1 Se2 Li1 156.3(2) 5_665 . . . ?
Se1 Ba1 Se2 Li1 66.6(2) . . . . ?
Se1 Ba1 Se2 Li1 140.2(2) 6 . . . ?
Li1 Ba1 Se2 Li1 -12.8(4) 7_665 . . . ?
Li1 Ba1 Se2 Li1 -140.36(14) 4 . . . ?
Sb2 Ba1 Se2 Li1 103.4(2) . . . . ?
Ba1 Ba1 Se2 Li1 103.4(2) 5_665 . . . ?
Se4 Ba1 Se2 Sb2 127.625(16) 6 . . . ?
Se4 Ba1 Se2 Sb2 -127.625(16) . . . . ?
Se2 Ba1 Se2 Sb2 180.0 7_665 . . . ?
Se1 Ba1 Se2 Sb2 -52.88(2) 2_665 . . . ?
Se1 Ba1 Se2 Sb2 52.88(2) 5_665 . . . ?
Se1 Ba1 Se2 Sb2 -36.812(16) . . . . ?
Se1 Ba1 Se2 Sb2 36.812(16) 6 . . . ?
Li1 Ba1 Se2 Sb2 -116.2(2) 7_665 . . . ?
Li1 Ba1 Se2 Sb2 116.2(2) 4 . . . ?
Ba1 Ba1 Se2 Sb2 0.0 5_665 . . . ?
Se4 Ba1 Se2 Ba1 -52.375(16) 6 . . 7_655 ?
Se4 Ba1 Se2 Ba1 52.375(16) . . . 7_655 ?
Se2 Ba1 Se2 Ba1 0.0 7_665 . . 7_655 ?
Se1 Ba1 Se2 Ba1 127.12(2) 2_665 . . 7_655 ?
Se1 Ba1 Se2 Ba1 -127.12(2) 5_665 . . 7_655 ?
Se1 Ba1 Se2 Ba1 143.188(16) . . . 7_655 ?
Se1 Ba1 Se2 Ba1 -143.188(16) 6 . . 7_655 ?
Li1 Ba1 Se2 Ba1 63.8(2) 7_665 . . 7_655 ?
Li1 Ba1 Se2 Ba1 -63.8(2) 4 . . 7_655 ?
Sb2 Ba1 Se2 Ba1 180.0 . . . 7_655 ?
Ba1 Ba1 Se2 Ba1 180.0 5_665 . . 7_655 ?
Se4 Sb1 Se3 Li1 36.6(2) . . . . ?
Se4 Sb1 Se3 Li1 132.6(2) 6_556 . . . ?
Ba2 Sb1 Se3 Li1 84.6(2) . . . . ?
Se4 Sb1 Se3 Li1 -132.6(2) . . . 6_556 ?
Se4 Sb1 Se3 Li1 -36.6(2) 6_556 . . 6_556 ?
Ba2 Sb1 Se3 Li1 -84.6(2) . . . 6_556 ?
Se4 Sb1 Se3 Ba2 132.011(19) . . . 3_556 ?
Se4 Sb1 Se3 Ba2 -132.011(19) 6_556 . . 3_556 ?
Ba2 Sb1 Se3 Ba2 180.0 . . . 3_556 ?
Se4 Sb1 Se3 Ba2 -47.989(19) . . . . ?
Se4 Sb1 Se3 Ba2 47.989(19) 6_556 . . . ?
Se3 Ba2 Se3 Li1 64.6(2) 3_456 . . . ?
Se4 Ba2 Se3 Li1 -151.7(2) 6_556 . . . ?
Se4 Ba2 Se3 Li1 -79.0(2) . . . . ?
Se4 Ba2 Se3 Li1 -62.6(2) 2_565 . . . ?
Se4 Ba2 Se3 Li1 -168.1(2) 5_566 . . . ?
Se1 Ba2 Se3 Li1 14.1(2) 8_565 . . . ?
Se1 Ba2 Se3 Li1 115.2(2) 3_456 . . . ?
Sb1 Ba2 Se3 Li1 -115.4(2) . . . . ?
Li1 Ba2 Se3 Li1 1.2(4) 8_565 . . . ?
Li1 Ba2 Se3 Li1 128.01(19) 3_456 . . . ?
Li1 Ba2 Se3 Li1 129.2(4) 6_556 . . . ?
Se3 Ba2 Se3 Li1 -64.6(2) 3_456 . . 6_556 ?
Se4 Ba2 Se3 Li1 79.0(2) 6_556 . . 6_556 ?
Se4 Ba2 Se3 Li1 151.7(2) . . . 6_556 ?
Se4 Ba2 Se3 Li1 168.1(2) 2_565 . . 6_556 ?
Se4 Ba2 Se3 Li1 62.6(2) 5_566 . . 6_556 ?
Se1 Ba2 Se3 Li1 -115.2(2) 8_565 . . 6_556 ?
Se1 Ba2 Se3 Li1 -14.1(2) 3_456 . . 6_556 ?
Sb1 Ba2 Se3 Li1 115.4(2) . . . 6_556 ?
Li1 Ba2 Se3 Li1 -128.01(19) 8_565 . . 6_556 ?
Li1 Ba2 Se3 Li1 -1.2(4) 3_456 . . 6_556 ?
Se3 Ba2 Se3 Sb1 180.0 3_456 . . . ?
Se4 Ba2 Se3 Sb1 -36.344(16) 6_556 . . . ?
Se4 Ba2 Se3 Sb1 36.344(16) . . . . ?
Se4 Ba2 Se3 Sb1 52.74(2) 2_565 . . . ?
Se4 Ba2 Se3 Sb1 -52.74(2) 5_566 . . . ?
Se1 Ba2 Se3 Sb1 129.444(16) 8_565 . . . ?
Se1 Ba2 Se3 Sb1 -129.444(16) 3_456 . . . ?
Li1 Ba2 Se3 Sb1 116.6(2) 8_565 . . . ?
Li1 Ba2 Se3 Sb1 -116.6(2) 3_456 . . . ?
Li1 Ba2 Se3 Sb1 -115.4(2) 6_556 . . . ?
Se3 Ba2 Se3 Ba2 0.0 3_456 . . 3_556 ?
Se4 Ba2 Se3 Ba2 143.656(16) 6_556 . . 3_556 ?
Se4 Ba2 Se3 Ba2 -143.656(16) . . . 3_556 ?
Se4 Ba2 Se3 Ba2 -127.26(2) 2_565 . . 3_556 ?
Se4 Ba2 Se3 Ba2 127.26(2) 5_566 . . 3_556 ?
Se1 Ba2 Se3 Ba2 -50.556(16) 8_565 . . 3_556 ?
Se1 Ba2 Se3 Ba2 50.556(16) 3_456 . . 3_556 ?
Sb1 Ba2 Se3 Ba2 180.0 . . . 3_556 ?
Li1 Ba2 Se3 Ba2 -63.4(2) 8_565 . . 3_556 ?
Li1 Ba2 Se3 Ba2 63.4(2) 3_456 . . 3_556 ?
Li1 Ba2 Se3 Ba2 64.6(2) 6_556 . . 3_556 ?
Se3 Sb1 Se4 Li1 -160.13(19) . . . 7_665 ?
Se4 Sb1 Se4 Li1 104.16(19) 6_556 . . 7_665 ?
Ba2 Sb1 Se4 Li1 154.71(19) . . . 7_665 ?
Se3 Sb1 Se4 Ba1 -89.43(2) . . . . ?
Se4 Sb1 Se4 Ba1 174.851(11) 6_556 . . . ?
Ba2 Sb1 Se4 Ba1 -134.60(2) . . . . ?
Se3 Sb1 Se4 Ba2 45.162(18) . . . . ?
Se4 Sb1 Se4 Ba2 -50.55(3) 6_556 . . . ?
Se3 Sb1 Se4 Ba2 119.48(2) . . . 5_566 ?
Se4 Sb1 Se4 Ba2 23.76(2) 6_556 . . 5_566 ?
Ba2 Sb1 Se4 Ba2 74.32(3) . . . 5_566 ?
Se2 Ba1 Se4 Sb1 84.80(2) . . . . ?
Se4 Ba1 Se4 Sb1 174.325(12) 6 . . . ?
Se2 Ba1 Se4 Sb1 -122.20(2) 7_665 . . . ?
Se1 Ba1 Se4 Sb1 -51.36(3) 2_665 . . . ?
Se1 Ba1 Se4 Sb1 -95.71(2) 5_665 . . . ?
Se1 Ba1 Se4 Sb1 16.837(19) . . . . ?
Se1 Ba1 Se4 Sb1 51.65(4) 6 . . . ?
Li1 Ba1 Se4 Sb1 -83.5(2) 7_665 . . . ?
Li1 Ba1 Se4 Sb1 -138.59(15) 4 . . . ?
Sb2 Ba1 Se4 Sb1 50.83(2) . . . . ?
Ba1 Ba1 Se4 Sb1 -24.30(3) 5_665 . . . ?
Se2 Ba1 Se4 Li1 168.3(2) . . . 7_665 ?
Se4 Ba1 Se4 Li1 -102.1(2) 6 . . 7_665 ?
Se2 Ba1 Se4 Li1 -38.7(2) 7_665 . . 7_665 ?
Se1 Ba1 Se4 Li1 32.2(2) 2_665 . . 7_665 ?
Se1 Ba1 Se4 Li1 -12.2(2) 5_665 . . 7_665 ?
Se1 Ba1 Se4 Li1 100.4(2) . . . 7_665 ?
Se1 Ba1 Se4 Li1 135.2(2) 6 . . 7_665 ?
Li1 Ba1 Se4 Li1 -55.0(2) 4 . . 7_665 ?
Sb2 Ba1 Se4 Li1 134.4(2) . . . 7_665 ?
Ba1 Ba1 Se4 Li1 59.2(2) 5_665 . . 7_665 ?
Se2 Ba1 Se4 Ba2 -0.93(3) . . . . ?
Se4 Ba1 Se4 Ba2 88.60(3) 6 . . . ?
Se2 Ba1 Se4 Ba2 152.07(3) 7_665 . . . ?
Se1 Ba1 Se4 Ba2 -137.08(3) 2_665 . . . ?
Se1 Ba1 Se4 Ba2 178.561(19) 5_665 . . . ?
Se1 Ba1 Se4 Ba2 -68.89(3) . . . . ?
Se1 Ba1 Se4 Ba2 -34.08(5) 6 . . . ?
Li1 Ba1 Se4 Ba2 -169.3(2) 7_665 . . . ?
Li1 Ba1 Se4 Ba2 135.68(15) 4 . . . ?
Sb2 Ba1 Se4 Ba2 -34.90(3) . . . . ?
Ba1 Ba1 Se4 Ba2 -110.03(3) 5_665 . . . ?
Se2 Ba1 Se4 Ba2 -158.54(3) . . . 5_566 ?
Se4 Ba1 Se4 Ba2 -69.02(4) 6 . . 5_566 ?
Se2 Ba1 Se4 Ba2 -5.54(3) 7_665 . . 5_566 ?
Se1 Ba1 Se4 Ba2 65.30(4) 2_665 . . 5_566 ?
Se1 Ba1 Se4 Ba2 20.95(5) 5_665 . . 5_566 ?
Se1 Ba1 Se4 Ba2 133.50(3) . . . 5_566 ?
Se1 Ba1 Se4 Ba2 168.31(3) 6 . . 5_566 ?
Li1 Ba1 Se4 Ba2 33.1(2) 7_665 . . 5_566 ?
Li1 Ba1 Se4 Ba2 -21.93(16) 4 . . 5_566 ?
Sb2 Ba1 Se4 Ba2 167.49(3) . . . 5_566 ?
Ba1 Ba1 Se4 Ba2 92.35(4) 5_665 . . 5_566 ?
Se3 Ba2 Se4 Sb1 177.15(2) 3_456 . . . ?
Se3 Ba2 Se4 Sb1 -36.639(16) . . . . ?
Se4 Ba2 Se4 Sb1 38.571(19) 6_556 . . . ?
Se4 Ba2 Se4 Sb1 155.405(18) 2_565 . . . ?
Se4 Ba2 Se4 Sb1 97.92(2) 5_566 . . . ?
Se1 Ba2 Se4 Sb1 -113.41(2) 8_565 . . . ?
Se1 Ba2 Se4 Sb1 -13.09(3) 3_456 . . . ?
Li1 Ba2 Se4 Sb1 -177.82(13) 8_565 . . . ?
Li1 Ba2 Se4 Sb1 115.1(2) 3_456 . . . ?
Li1 Ba2 Se4 Sb1 -19.12(12) 6_556 . . . ?
Se3 Ba2 Se4 Li1 113.3(4) 3_456 . . 7_665 ?
Se3 Ba2 Se4 Li1 -100.5(4) . . . 7_665 ?
Se4 Ba2 Se4 Li1 -25.3(4) 6_556 . . 7_665 ?
Se4 Ba2 Se4 Li1 91.5(4) 2_565 . . 7_665 ?
Se4 Ba2 Se4 Li1 34.1(4) 5_566 . . 7_665 ?
Se1 Ba2 Se4 Li1 -177.3(4) 8_565 . . 7_665 ?
Se1 Ba2 Se4 Li1 -77.0(4) 3_456 . . 7_665 ?
Sb1 Ba2 Se4 Li1 -63.9(4) . . . 7_665 ?
Li1 Ba2 Se4 Li1 118.3(3) 8_565 . . 7_665 ?
Li1 Ba2 Se4 Li1 51.2(6) 3_456 . . 7_665 ?
Li1 Ba2 Se4 Li1 -83.0(4) 6_556 . . 7_665 ?
Se3 Ba2 Se4 Ba1 -88.52(4) 3_456 . . . ?
Se3 Ba2 Se4 Ba1 57.68(3) . . . . ?
Se4 Ba2 Se4 Ba1 132.89(2) 6_556 . . . ?
Se4 Ba2 Se4 Ba1 -110.27(3) 2_565 . . . ?
Se4 Ba2 Se4 Ba1 -167.76(3) 5_566 . . . ?
Se1 Ba2 Se4 Ba1 -19.09(3) 8_565 . . . ?
Se1 Ba2 Se4 Ba1 81.24(3) 3_456 . . . ?
Sb1 Ba2 Se4 Ba1 94.32(3) . . . . ?
Li1 Ba2 Se4 Ba1 -83.50(13) 8_565 . . . ?
Li1 Ba2 Se4 Ba1 -150.6(2) 3_456 . . . ?
Li1 Ba2 Se4 Ba1 75.20(12) 6_556 . . . ?
Se3 Ba2 Se4 Ba2 79.24(3) 3_456 . . 5_566 ?
Se3 Ba2 Se4 Ba2 -134.556(17) . . . 5_566 ?
Se4 Ba2 Se4 Ba2 -59.346(18) 6_556 . . 5_566 ?
Se4 Ba2 Se4 Ba2 57.489(19) 2_565 . . 5_566 ?
Se4 Ba2 Se4 Ba2 0.0 5_566 . . 5_566 ?
Se1 Ba2 Se4 Ba2 148.673(17) 8_565 . . 5_566 ?
Se1 Ba2 Se4 Ba2 -111.00(3) 3_456 . . 5_566 ?
Sb1 Ba2 Se4 Ba2 -97.92(2) . . . 5_566 ?
Li1 Ba2 Se4 Ba2 84.26(13) 8_565 . . 5_566 ?
Li1 Ba2 Se4 Ba2 17.14(19) 3_456 . . 5_566 ?
Li1 Ba2 Se4 Ba2 -117.04(12) 6_556 . . 5_566 ?
Li1 Se2 Li1 Se3 -161.62(19) 6 . . . ?
Sb2 Se2 Li1 Se3 63.0(6) . . . . ?
Ba1 Se2 Li1 Se3 -25.1(6) . . . . ?
Ba1 Se2 Li1 Se3 170.1(6) 7_655 . . . ?
Li1 Se2 Li1 Se1 -29.9(8) 6 . . 8_565 ?
Sb2 Se2 Li1 Se1 -165.29(18) . . . 8_565 ?
Ba1 Se2 Li1 Se1 106.6(2) . . . 8_565 ?
Ba1 Se2 Li1 Se1 -58.1(2) 7_655 . . 8_565 ?
Li1 Se2 Li1 Se4 82.9(7) 6 . . 7_655 ?
Sb2 Se2 Li1 Se4 -52.6(3) . . . 7_655 ?
Ba1 Se2 Li1 Se4 -140.7(2) . . . 7_655 ?
Ba1 Se2 Li1 Se4 54.6(2) 7_655 . . 7_655 ?
Li1 Se2 Li1 Ba1 28.2(7) 6 . . 7_655 ?
Sb2 Se2 Li1 Ba1 -107.17(8) . . . 7_655 ?
Ba1 Se2 Li1 Ba1 164.72(3) . . . 7_655 ?
Li1 Se2 Li1 Ba2 142.8(5) 6 . . 3_556 ?
Sb2 Se2 Li1 Ba2 7.3(3) . . . 3_556 ?
Ba1 Se2 Li1 Ba2 -80.8(2) . . . 3_556 ?
Ba1 Se2 Li1 Ba2 114.5(2) 7_655 . . 3_556 ?
Li1 Se2 Li1 Ba2 -87.4(7) 6 . . . ?
Sb2 Se2 Li1 Ba2 137.2(3) . . . . ?
Ba1 Se2 Li1 Ba2 49.1(4) . . . . ?
Ba1 Se2 Li1 Ba2 -115.6(4) 7_655 . . . ?
Li1 Se3 Li1 Se2 -165.70(14) 6_556 . . . ?
Sb1 Se3 Li1 Se2 27.0(6) . . . . ?
Ba2 Se3 Li1 Se2 -78.2(5) 3_556 . . . ?
Ba2 Se3 Li1 Se2 108.9(5) . . . . ?
Li1 Se3 Li1 Se1 66.0(6) 6_556 . . 8_565 ?
Sb1 Se3 Li1 Se1 -101.4(3) . . . 8_565 ?
Ba2 Se3 Li1 Se1 153.5(3) 3_556 . . 8_565 ?
Ba2 Se3 Li1 Se1 -19.5(3) . . . 8_565 ?
Li1 Se3 Li1 Se4 -49.8(6) 6_556 . . 7_655 ?
Sb1 Se3 Li1 Se4 142.90(17) . . . 7_655 ?
Ba2 Se3 Li1 Se4 37.8(2) 3_556 . . 7_655 ?
Ba2 Se3 Li1 Se4 -135.2(2) . . . 7_655 ?
Li1 Se3 Li1 Ba1 -8.3(13) 6_556 . . 7_655 ?
Sb1 Se3 Li1 Ba1 -175.6(8) . . . 7_655 ?
Ba2 Se3 Li1 Ba1 79.3(9) 3_556 . . 7_655 ?
Ba2 Se3 Li1 Ba1 -93.7(9) . . . 7_655 ?
Li1 Se3 Li1 Ba2 -87.5(5) 6_556 . . 3_556 ?
Sb1 Se3 Li1 Ba2 105.13(11) . . . 3_556 ?
Ba2 Se3 Li1 Ba2 -172.98(2) . . . 3_556 ?
Li1 Se3 Li1 Ba2 85.4(5) 6_556 . . . ?
Sb1 Se3 Li1 Ba2 -81.90(11) . . . . ?
Ba2 Se3 Li1 Ba2 172.98(2) 3_556 . . . ?
Se3 Ba2 Li1 Se2 94.1(4) 3_456 . . . ?
Se3 Ba2 Li1 Se2 -124.9(5) . . . . ?
Se4 Ba2 Li1 Se2 -97.9(4) 6_556 . . . ?
Se4 Ba2 Li1 Se2 -40.1(3) . . . . ?
Se4 Ba2 Li1 Se2 13.8(4) 2_565 . . . ?
Se4 Ba2 Li1 Se2 -65.1(9) 5_566 . . . ?
Se1 Ba2 Li1 Se2 76.5(4) 8_565 . . . ?
Se1 Ba2 Li1 Se2 172.9(4) 3_456 . . . ?
Sb1 Ba2 Li1 Se2 -84.4(4) . . . . ?
Li1 Ba2 Li1 Se2 55.9(3) 8_565 . . . ?
Li1 Ba2 Li1 Se2 125.0(3) 3_456 . . . ?
Li1 Ba2 Li1 Se2 -156.0(3) 6_556 . . . ?
Se3 Ba2 Li1 Se3 -141.00(12) 3_456 . . . ?
Se4 Ba2 Li1 Se3 26.99(18) 6_556 . . . ?
Se4 Ba2 Li1 Se3 84.84(17) . . . . ?
Se4 Ba2 Li1 Se3 138.67(12) 2_565 . . . ?
Se4 Ba2 Li1 Se3 59.8(8) 5_566 . . . ?
Se1 Ba2 Li1 Se3 -158.6(3) 8_565 . . . ?
Se1 Ba2 Li1 Se3 -62.22(17) 3_456 . . . ?
Sb1 Ba2 Li1 Se3 40.53(12) . . . . ?
Li1 Ba2 Li1 Se3 -179.2(2) 8_565 . . . ?
Li1 Ba2 Li1 Se3 -110.1(4) 3_456 . . . ?
Li1 Ba2 Li1 Se3 -31.1(2) 6_556 . . . ?
Se3 Ba2 Li1 Se1 17.6(2) 3_456 . . 8_565 ?
Se3 Ba2 Li1 Se1 158.6(3) . . . 8_565 ?
Se4 Ba2 Li1 Se1 -174.42(11) 6_556 . . 8_565 ?
Se4 Ba2 Li1 Se1 -116.58(17) . . . 8_565 ?
Se4 Ba2 Li1 Se1 -62.75(17) 2_565 . . 8_565 ?
Se4 Ba2 Li1 Se1 -141.6(6) 5_566 . . 8_565 ?
Se1 Ba2 Li1 Se1 96.36(14) 3_456 . . 8_565 ?
Sb1 Ba2 Li1 Se1 -160.89(19) . . . 8_565 ?
Li1 Ba2 Li1 Se1 -20.64(15) 8_565 . . 8_565 ?
Li1 Ba2 Li1 Se1 48.5(3) 3_456 . . 8_565 ?
Li1 Ba2 Li1 Se1 127.44(11) 6_556 . . 8_565 ?
Se3 Ba2 Li1 Se4 -73.1(4) 3_456 . . 7_655 ?
Se3 Ba2 Li1 Se4 67.9(3) . . . 7_655 ?
Se4 Ba2 Li1 Se4 94.9(4) 6_556 . . 7_655 ?
Se4 Ba2 Li1 Se4 152.8(4) . . . 7_655 ?
Se4 Ba2 Li1 Se4 -153.4(3) 2_565 . . 7_655 ?
Se4 Ba2 Li1 Se4 127.7(6) 5_566 . . 7_655 ?
Se1 Ba2 Li1 Se4 -90.7(4) 8_565 . . 7_655 ?
Se1 Ba2 Li1 Se4 5.7(4) 3_456 . . 7_655 ?
Sb1 Ba2 Li1 Se4 108.4(4) . . . 7_655 ?
Li1 Ba2 Li1 Se4 -111.3(4) 8_565 . . 7_655 ?
Li1 Ba2 Li1 Se4 -42.2(6) 3_456 . . 7_655 ?
Li1 Ba2 Li1 Se4 36.8(4) 6_556 . . 7_655 ?
Se3 Ba2 Li1 Ba1 9.5(3) 3_456 . . 7_655 ?
Se3 Ba2 Li1 Ba1 150.5(4) . . . 7_655 ?
Se4 Ba2 Li1 Ba1 177.5(2) 6_556 . . 7_655 ?
Se4 Ba2 Li1 Ba1 -124.6(3) . . . 7_655 ?
Se4 Ba2 Li1 Ba1 -70.8(3) 2_565 . . 7_655 ?
Se4 Ba2 Li1 Ba1 -149.7(5) 5_566 . . 7_655 ?
Se1 Ba2 Li1 Ba1 -8.07(10) 8_565 . . 7_655 ?
Se1 Ba2 Li1 Ba1 88.3(2) 3_456 . . 7_655 ?
Sb1 Ba2 Li1 Ba1 -169.0(3) . . . 7_655 ?
Li1 Ba2 Li1 Ba1 -28.7(2) 8_565 . . 7_655 ?
Li1 Ba2 Li1 Ba1 40.4(4) 3_456 . . 7_655 ?
Li1 Ba2 Li1 Ba1 119.4(2) 6_556 . . 7_655 ?
Se3 Ba2 Li1 Ba2 -135.16(14) 3_456 . . 3_556 ?
Se3 Ba2 Li1 Ba2 5.84(3) . . . 3_556 ?
Se4 Ba2 Li1 Ba2 32.83(19) 6_556 . . 3_556 ?
Se4 Ba2 Li1 Ba2 90.68(18) . . . 3_556 ?
Se4 Ba2 Li1 Ba2 144.51(13) 2_565 . . 3_556 ?
Se4 Ba2 Li1 Ba2 65.7(8) 5_566 . . 3_556 ?
Se1 Ba2 Li1 Ba2 -152.7(3) 8_565 . . 3_556 ?
Se1 Ba2 Li1 Ba2 -56.38(18) 3_456 . . 3_556 ?
Sb1 Ba2 Li1 Ba2 46.37(14) . . . 3_556 ?
Li1 Ba2 Li1 Ba2 -173.4(2) 8_565 . . 3_556 ?
Li1 Ba2 Li1 Ba2 -104.3(4) 3_456 . . 3_556 ?
Li1 Ba2 Li1 Ba2 -25.3(3) 6_556 . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.188
