# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1500607'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2016-11-15 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 Ga La3 S10 Sb2'
_chemical_formula_weight         1187.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
La La -0.2871 2.4523 '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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.748(4)
_cell_length_b                   13.507(7)
_cell_length_c                   15.410(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.087(11)
_cell_angle_gamma                90.00
_cell_volume                     1612.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(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    4.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    16.372
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_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            13795
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3860
_reflns_number_gt                3260
_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)+(0.0760P)²+58.0454P] 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       0.00100(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3860
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
La1 La 0.61610(12) 0.2500 0.05695(6) 0.0090(2) Uani 1 2 d S . .
La2 La 1.11571(12) 0.2500 0.94309(6) 0.0087(2) Uani 1 2 d S . .
La3 La 1.88035(12) 0.2500 0.69118(6) 0.0101(2) Uani 1 2 d S . .
La4 La 1.38044(12) 0.2500 0.30897(6) 0.0097(2) Uani 1 2 d S . .
La5 La 1.24993(8) -0.00003(6) 1.12751(4) 0.0145(2) Uani 1 1 d . . .
Ba1 Ba 2.24990(9) -0.00003(6) 0.61748(4) 0.01235(19) Uani 1 1 d . . .
Ga1 Ga 0.75004(15) -0.00005(10) 0.12602(7) 0.0084(3) Uani 1 1 d . . .
Sb1 Sb 0.95258(15) 0.2500 0.21986(7) 0.0138(3) Uani 1 2 d S . .
Sb2 Sb 1.52771(15) 0.2500 0.53714(7) 0.0139(3) Uani 1 2 d S . .
Sb3 Sb 2.02774(15) 0.2500 0.46280(7) 0.0137(3) Uani 1 2 d S . .
Sb4 Sb 1.45241(15) 0.2500 0.78021(7) 0.0141(3) Uani 1 2 d S . .
S1 S 1.5975(4) 0.1086(2) 0.71319(19) 0.0132(6) Uani 1 1 d . . .
S2 S 0.7471(5) 0.2500 -0.1220(2) 0.0194(10) Uani 1 2 d S . .
S3 S 1.0975(4) 0.1077(2) 0.28694(19) 0.0143(6) Uani 1 1 d . . .
S4 S 0.2476(5) 0.2500 0.1212(3) 0.0205(10) Uani 1 2 d S . .
S5 S 0.9029(4) 0.1028(2) 0.03802(18) 0.0133(6) Uani 1 1 d . . .
S6 S 1.0760(4) 0.1030(2) 0.80039(18) 0.0120(6) Uani 1 1 d . . .
S7 S 0.5762(4) 0.1028(2) 0.19987(18) 0.0119(6) Uani 1 1 d . . .
S8 S 0.4021(4) 0.1018(2) -0.03807(19) 0.0129(6) Uani 1 1 d . . .
S9 S 1.9136(4) 0.1126(2) 0.54741(18) 0.0133(6) Uani 1 1 d . . .
S10 S 1.4137(4) 0.1121(2) 0.45253(19) 0.0148(6) Uani 1 1 d . . .
S11 S 2.2639(5) 0.2500 0.6346(3) 0.0184(9) Uani 1 2 d S . .
S12 S 1.7642(5) 0.2500 0.3656(3) 0.0169(9) Uani 1 2 d S . .


_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
La1 S2 2.940(4) . ?
La1 S8 2.982(3) . ?
La1 S8 2.982(3) 4_565 ?
La1 S7 2.984(3) 4_565 ?
La1 S7 2.984(3) . ?
La1 S5 2.997(3) 4_565 ?
La1 S5 2.997(3) . ?
La1 S4 3.024(4) . ?
La1 Sb1 3.617(2) . ?
La2 S4 2.928(4) 1_656 ?
La2 S5 2.970(3) 4_566 ?
La2 S5 2.970(3) 1_556 ?
La2 S6 2.978(3) . ?
La2 S6 2.978(3) 4_565 ?
La2 S8 3.003(3) 4_666 ?
La2 S8 3.003(3) 1_656 ?
La2 S2 3.026(4) 1_556 ?
La2 Sb4 3.6230(19) . ?
La3 S9 2.901(3) . ?
La3 S9 2.901(3) 4_565 ?
La3 S1 2.927(3) . ?
La3 S1 2.927(3) 4_565 ?
La3 S6 3.011(3) 4_665 ?
La3 S6 3.011(3) 1_655 ?
La3 S2 3.060(4) 1_656 ?
La3 S11 3.098(5) . ?
La3 Sb4 3.590(2) . ?
La3 Sb2 3.617(2) . ?
La3 Sb3 3.701(2) . ?
La4 S10 2.903(3) 4_565 ?
La4 S10 2.903(3) . ?
La4 S3 2.935(3) . ?
La4 S3 2.935(3) 4_565 ?
La4 S7 3.015(3) 4_665 ?
La4 S7 3.015(3) 1_655 ?
La4 S4 3.069(4) 1_655 ?
La4 S12 3.098(4) . ?
La4 Sb1 3.586(2) . ?
La4 Sb3 3.620(2) 1_455 ?
La4 Sb2 3.695(2) . ?
La5 S7 3.091(3) 1_656 ?
La5 S3 3.091(3) 1_556 ?
La5 S6 3.091(3) 3_757 ?
La5 S1 3.092(3) 3_857 ?
La5 S8 3.131(3) 1_656 ?
La5 S5 3.134(3) 3_756 ?
La5 S5 3.324(3) 1_556 ?
La5 S8 3.327(3) 3_756 ?
La5 S2 3.3775(19) 3_756 ?
La5 S4 3.3787(19) 1_656 ?
Ba1 S10 3.203(3) 3_956 ?
Ba1 S9 3.203(3) . ?
Ba1 S9 3.220(3) 3_956 ?
Ba1 S10 3.221(3) 1_655 ?
Ba1 S12 3.3883(19) 3_956 ?
Ba1 S11 3.389(2) . ?
Ba1 S3 3.398(3) 3_856 ?
Ba1 S1 3.401(3) 1_655 ?
Ba1 S7 3.413(3) 3_856 ?
Ba1 S6 3.422(3) 1_655 ?
Ga1 S6 2.243(3) 3_756 ?
Ga1 S7 2.246(3) . ?
Ga1 S8 2.260(3) 3_655 ?
Ga1 S5 2.275(3) . ?
Sb1 S3 2.454(3) 4_565 ?
Sb1 S3 2.454(3) . ?
Sb1 S12 2.680(5) 1_455 ?
Sb1 S4 2.747(4) 1_655 ?
Sb2 S10 2.439(3) 4_565 ?
Sb2 S10 2.439(3) . ?
Sb2 S11 2.539(4) 1_455 ?
Sb3 S9 2.435(3) 4_565 ?
Sb3 S9 2.435(3) . ?
Sb3 S12 2.530(4) . ?
Sb3 La4 3.620(2) 1_655 ?
Sb4 S1 2.446(3) 4_565 ?
Sb4 S1 2.446(3) . ?
Sb4 S11 2.675(5) 1_455 ?
Sb4 S2 2.734(4) 1_656 ?
S1 La5 3.092(3) 3_857 ?
S1 Ba1 3.401(3) 1_455 ?
S2 Sb4 2.734(4) 1_454 ?
S2 La2 3.026(4) 1_554 ?
S2 La3 3.060(4) 1_454 ?
S2 La5 3.3775(19) 2_756 ?
S2 La5 3.3775(19) 3_756 ?
S3 La5 3.091(3) 1_554 ?
S3 Ba1 3.398(3) 3_856 ?
S4 Sb1 2.747(4) 1_455 ?
S4 La2 2.928(4) 1_454 ?
S4 La4 3.069(4) 1_455 ?
S4 La5 3.3787(19) 4_464 ?
S4 La5 3.3787(19) 1_454 ?
S5 La2 2.970(3) 1_554 ?
S5 La5 3.134(3) 3_756 ?
S5 La5 3.324(3) 1_554 ?
S6 Ga1 2.243(3) 3_756 ?
S6 La3 3.011(3) 1_455 ?
S6 La5 3.091(3) 3_757 ?
S6 Ba1 3.422(3) 1_455 ?
S7 La4 3.015(3) 1_455 ?
S7 La5 3.091(3) 1_454 ?
S7 Ba1 3.413(3) 3_856 ?
S8 Ga1 2.260(3) 3_655 ?
S8 La2 3.003(3) 1_454 ?
S8 La5 3.131(3) 1_454 ?
S8 La5 3.327(3) 3_756 ?
S9 Ba1 3.220(3) 3_956 ?
S10 Ba1 3.203(3) 3_956 ?
S10 Ba1 3.221(3) 1_455 ?
S11 Sb2 2.539(4) 1_655 ?
S11 Sb4 2.675(5) 1_655 ?
S11 Ba1 3.3893(19) 4_565 ?
S12 Sb1 2.680(5) 1_655 ?
S12 Ba1 3.3883(19) 2_956 ?
S12 Ba1 3.3883(19) 3_956 ?

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
S2 La1 S8 74.45(9) . . ?
S2 La1 S8 74.45(9) . 4_565 ?
S8 La1 S8 84.35(12) . 4_565 ?
S2 La1 S7 136.77(6) . 4_565 ?
S8 La1 S7 138.74(9) . 4_565 ?
S8 La1 S7 81.77(9) 4_565 4_565 ?
S2 La1 S7 136.77(6) . . ?
S8 La1 S7 81.77(9) . . ?
S8 La1 S7 138.74(9) 4_565 . ?
S7 La1 S7 83.59(12) 4_565 . ?
S2 La1 S5 69.61(8) . 4_565 ?
S8 La1 S5 144.05(9) . 4_565 ?
S8 La1 S5 85.31(9) 4_565 4_565 ?
S7 La1 S5 72.97(8) 4_565 4_565 ?
S7 La1 S5 126.29(9) . 4_565 ?
S2 La1 S5 69.61(8) . . ?
S8 La1 S5 85.31(9) . . ?
S8 La1 S5 144.05(9) 4_565 . ?
S7 La1 S5 126.29(9) 4_565 . ?
S7 La1 S5 72.97(8) . . ?
S5 La1 S5 83.16(13) 4_565 . ?
S2 La1 S4 129.41(12) . . ?
S8 La1 S4 68.68(8) . . ?
S8 La1 S4 68.68(8) 4_565 . ?
S7 La1 S4 70.08(8) 4_565 . ?
S7 La1 S4 70.08(8) . . ?
S5 La1 S4 137.11(6) 4_565 . ?
S5 La1 S4 137.11(6) . . ?
S2 La1 Sb1 113.67(9) . . ?
S8 La1 Sb1 137.77(6) . . ?
S8 La1 Sb1 137.77(6) 4_565 . ?
S7 La1 Sb1 64.08(7) 4_565 . ?
S7 La1 Sb1 64.08(7) . . ?
S5 La1 Sb1 62.21(7) 4_565 . ?
S5 La1 Sb1 62.21(7) . . ?
S4 La1 Sb1 116.91(9) . . ?
S4 La2 S5 74.42(9) 1_656 4_566 ?
S4 La2 S5 74.42(9) 1_656 1_556 ?
S5 La2 S5 84.08(13) 4_566 1_556 ?
S4 La2 S6 136.70(6) 1_656 . ?
S5 La2 S6 138.88(9) 4_566 . ?
S5 La2 S6 81.98(9) 1_556 . ?
S4 La2 S6 136.70(6) 1_656 4_565 ?
S5 La2 S6 81.98(9) 4_566 4_565 ?
S5 La2 S6 138.88(9) 1_556 4_565 ?
S6 La2 S6 83.62(12) . 4_565 ?
S4 La2 S8 69.66(8) 1_656 4_666 ?
S5 La2 S8 85.22(9) 4_566 4_666 ?
S5 La2 S8 144.07(9) 1_556 4_666 ?
S6 La2 S8 126.26(9) . 4_666 ?
S6 La2 S8 72.68(8) 4_565 4_666 ?
S4 La2 S8 69.66(8) 1_656 1_656 ?
S5 La2 S8 144.07(9) 4_566 1_656 ?
S5 La2 S8 85.22(9) 1_556 1_656 ?
S6 La2 S8 72.68(8) . 1_656 ?
S6 La2 S8 126.26(9) 4_565 1_656 ?
S8 La2 S8 83.65(12) 4_666 1_656 ?
S4 La2 S2 129.71(11) 1_656 1_556 ?
S5 La2 S2 68.83(8) 4_566 1_556 ?
S5 La2 S2 68.83(8) 1_556 1_556 ?
S6 La2 S2 70.05(8) . 1_556 ?
S6 La2 S2 70.06(8) 4_565 1_556 ?
S8 La2 S2 136.82(6) 4_666 1_556 ?
S8 La2 S2 136.82(6) 1_656 1_556 ?
S4 La2 Sb4 113.51(9) 1_656 . ?
S5 La2 Sb4 137.91(6) 4_566 . ?
S5 La2 Sb4 137.91(6) 1_556 . ?
S6 La2 Sb4 64.03(7) . . ?
S6 La2 Sb4 64.03(7) 4_565 . ?
S8 La2 Sb4 62.23(7) 4_666 . ?
S8 La2 Sb4 62.23(7) 1_656 . ?
S2 La2 Sb4 116.79(9) 1_556 . ?
S9 La3 S9 79.50(13) . 4_565 ?
S9 La3 S1 74.85(9) . . ?
S9 La3 S1 124.98(9) 4_565 . ?
S9 La3 S1 124.98(9) . 4_565 ?
S9 La3 S1 74.85(9) 4_565 4_565 ?
S1 La3 S1 81.48(13) . 4_565 ?
S9 La3 S6 143.43(9) . 4_665 ?
S9 La3 S6 87.70(9) 4_565 4_665 ?
S1 La3 S6 137.90(9) . 4_665 ?
S1 La3 S6 83.18(9) 4_565 4_665 ?
S9 La3 S6 87.70(9) . 1_655 ?
S9 La3 S6 143.43(9) 4_565 1_655 ?
S1 La3 S6 83.18(9) . 1_655 ?
S1 La3 S6 137.90(9) 4_565 1_655 ?
S6 La3 S6 82.52(12) 4_665 1_655 ?
S9 La3 S2 138.50(7) . 1_656 ?
S9 La3 S2 138.50(7) 4_565 1_656 ?
S1 La3 S2 68.73(8) . 1_656 ?
S1 La3 S2 68.73(8) 4_565 1_656 ?
S6 La3 S2 69.17(8) 4_665 1_656 ?
S6 La3 S2 69.17(8) 1_655 1_656 ?
S9 La3 S11 72.47(9) . . ?
S9 La3 S11 72.47(9) 4_565 . ?
S1 La3 S11 138.69(7) . . ?
S1 La3 S11 138.69(7) 4_565 . ?
S6 La3 S11 71.02(9) 4_665 . ?
S6 La3 S11 71.02(9) 1_655 . ?
S2 La3 S11 126.14(12) 1_656 . ?
S9 La3 Sb4 112.03(7) . . ?
S9 La3 Sb4 112.03(7) 4_565 . ?
S1 La3 Sb4 42.59(6) . . ?
S1 La3 Sb4 42.59(6) 4_565 . ?
S6 La3 Sb4 104.53(7) 4_665 . ?
S6 La3 Sb4 104.53(7) 1_655 . ?
S2 La3 Sb4 47.73(8) 1_656 . ?
S11 La3 Sb4 173.87(9) . . ?
S9 La3 Sb2 64.33(7) . . ?
S9 La3 Sb2 64.33(7) 4_565 . ?
S1 La3 Sb2 60.73(7) . . ?
S1 La3 Sb2 60.73(7) 4_565 . ?
S6 La3 Sb2 138.26(6) 4_665 . ?
S6 La3 Sb2 138.26(6) 1_655 . ?
S2 La3 Sb2 111.22(9) 1_656 . ?
S11 La3 Sb2 122.65(9) . . ?
Sb4 La3 Sb2 63.49(5) . . ?
S9 La3 Sb3 41.07(6) . . ?
S9 La3 Sb3 41.07(6) 4_565 . ?
S1 La3 Sb3 110.01(6) . . ?
S1 La3 Sb3 110.01(6) 4_565 . ?
S6 La3 Sb3 112.06(7) 4_665 . ?
S6 La3 Sb3 112.06(7) 1_655 . ?
S2 La3 Sb3 178.25(9) 1_656 . ?
S11 La3 Sb3 55.61(8) . . ?
Sb4 La3 Sb3 130.52(4) . . ?
Sb2 La3 Sb3 67.04(5) . . ?
S10 La4 S10 79.83(13) 4_565 . ?
S10 La4 S3 125.02(9) 4_565 . ?
S10 La4 S3 74.53(9) . . ?
S10 La4 S3 74.53(9) 4_565 4_565 ?
S10 La4 S3 125.02(9) . 4_565 ?
S3 La4 S3 81.84(13) . 4_565 ?
S10 La4 S7 87.57(9) 4_565 4_665 ?
S10 La4 S7 143.50(9) . 4_665 ?
S3 La4 S7 138.06(9) . 4_665 ?
S3 La4 S7 83.10(9) 4_565 4_665 ?
S10 La4 S7 143.50(9) 4_565 1_655 ?
S10 La4 S7 87.57(9) . 1_655 ?
S3 La4 S7 83.10(9) . 1_655 ?
S3 La4 S7 138.06(9) 4_565 1_655 ?
S7 La4 S7 82.53(12) 4_665 1_655 ?
S10 La4 S4 138.38(7) 4_565 1_655 ?
S10 La4 S4 138.38(7) . 1_655 ?
S3 La4 S4 69.00(8) . 1_655 ?
S3 La4 S4 69.00(8) 4_565 1_655 ?
S7 La4 S4 69.07(8) 4_665 1_655 ?
S7 La4 S4 69.07(8) 1_655 1_655 ?
S10 La4 S12 72.62(9) 4_565 . ?
S10 La4 S12 72.62(9) . . ?
S3 La4 S12 138.51(7) . . ?
S3 La4 S12 138.51(7) 4_565 . ?
S7 La4 S12 70.94(9) 4_665 . ?
S7 La4 S12 70.94(9) 1_655 . ?
S4 La4 S12 125.87(11) 1_655 . ?
S10 La4 Sb1 111.88(7) 4_565 . ?
S10 La4 Sb1 111.88(7) . . ?
S3 La4 Sb1 42.77(7) . . ?
S3 La4 Sb1 42.77(7) 4_565 . ?
S7 La4 Sb1 104.60(7) 4_665 . ?
S7 La4 Sb1 104.60(7) 1_655 . ?
S4 La4 Sb1 47.98(8) 1_655 . ?
S12 La4 Sb1 173.85(9) . . ?
S10 La4 Sb3 64.36(7) 4_565 1_455 ?
S10 La4 Sb3 64.36(7) . 1_455 ?
S3 La4 Sb3 60.75(7) . 1_455 ?
S3 La4 Sb3 60.75(7) 4_565 1_455 ?
S7 La4 Sb3 138.25(6) 4_665 1_455 ?
S7 La4 Sb3 138.25(6) 1_655 1_455 ?
S4 La4 Sb3 111.39(9) 1_655 1_455 ?
S12 La4 Sb3 122.73(9) . 1_455 ?
Sb1 La4 Sb3 63.41(5) . 1_455 ?
S10 La4 Sb2 41.23(7) 4_565 . ?
S10 La4 Sb2 41.23(7) . . ?
S3 La4 Sb2 109.85(6) . . ?
S3 La4 Sb2 109.85(6) 4_565 . ?
S7 La4 Sb2 112.07(7) 4_665 . ?
S7 La4 Sb2 112.07(7) 1_655 . ?
S4 La4 Sb2 178.39(8) 1_655 . ?
S12 La4 Sb2 55.73(8) . . ?
Sb1 La4 Sb2 130.41(4) . . ?
Sb3 La4 Sb2 67.00(5) 1_455 . ?
S7 La5 S3 79.34(8) 1_656 1_556 ?
S7 La5 S6 137.79(8) 1_656 3_757 ?
S3 La5 S6 67.23(9) 1_556 3_757 ?
S7 La5 S1 67.37(9) 1_656 3_857 ?
S3 La5 S1 74.83(9) 1_556 3_857 ?
S6 La5 S1 79.22(8) 3_757 3_857 ?
S7 La5 S8 77.75(8) 1_656 1_656 ?
S3 La5 S8 125.86(9) 1_556 1_656 ?
S6 La5 S8 143.08(8) 3_757 1_656 ?
S1 La5 S8 135.33(9) 3_857 1_656 ?
S7 La5 S5 143.15(8) 1_656 3_756 ?
S3 La5 S5 135.30(9) 1_556 3_756 ?
S6 La5 S5 77.61(8) 3_757 3_756 ?
S1 La5 S5 125.42(9) 3_857 3_756 ?
S8 La5 S5 70.94(8) 1_656 3_756 ?
S7 La5 S5 128.51(9) 1_656 1_556 ?
S3 La5 S5 79.83(8) 1_556 1_556 ?
S6 La5 S5 71.11(8) 3_757 1_556 ?
S1 La5 S5 146.65(8) 3_857 1_556 ?
S8 La5 S5 77.52(8) 1_656 1_556 ?
S5 La5 S5 62.80(10) 3_756 1_556 ?
S7 La5 S8 70.86(8) 1_656 3_756 ?
S3 La5 S8 146.56(8) 1_556 3_756 ?
S6 La5 S8 128.77(9) 3_757 3_756 ?
S1 La5 S8 79.87(8) 3_857 3_756 ?
S8 La5 S8 62.43(10) 1_656 3_756 ?
S5 La5 S8 77.61(8) 3_756 3_756 ?
S5 La5 S8 131.01(8) 1_556 3_756 ?
S7 La5 S2 116.91(9) 1_656 3_756 ?
S3 La5 S2 119.55(9) 1_556 3_756 ?
S6 La5 S2 64.21(9) 3_757 3_756 ?
S1 La5 S2 62.84(9) 3_857 3_756 ?
S8 La5 S2 114.58(9) 1_656 3_756 ?
S5 La5 S2 62.59(9) 3_756 3_756 ?
S5 La5 S2 114.37(9) 1_556 3_756 ?
S8 La5 S2 64.61(9) 3_756 3_756 ?
S7 La5 S4 64.25(9) 1_656 1_656 ?
S3 La5 S4 63.27(9) 1_556 1_656 ?
S6 La5 S4 117.11(9) 3_757 1_656 ?
S1 La5 S4 119.90(9) 3_857 1_656 ?
S8 La5 S4 62.59(9) 1_656 1_656 ?
S5 La5 S4 114.66(9) 3_756 1_656 ?
S5 La5 S4 64.30(9) 1_556 1_656 ?
S8 La5 S4 113.91(9) 3_756 1_656 ?
S2 La5 S4 176.92(9) 3_756 1_656 ?
S10 Ba1 S9 140.62(8) 3_956 . ?
S10 Ba1 S9 80.24(8) 3_956 3_956 ?
S9 Ba1 S9 68.87(9) . 3_956 ?
S10 Ba1 S10 68.57(10) 3_956 1_655 ?
S9 Ba1 S10 80.32(8) . 1_655 ?
S9 Ba1 S10 75.79(8) 3_956 1_655 ?
S10 Ba1 S12 65.25(9) 3_956 3_956 ?
S9 Ba1 S12 118.23(9) . 3_956 ?
S9 Ba1 S12 64.99(9) 3_956 3_956 ?
S10 Ba1 S12 122.82(10) 1_655 3_956 ?
S10 Ba1 S11 118.12(9) 3_956 . ?
S9 Ba1 S11 65.09(9) . . ?
S9 Ba1 S11 123.02(10) 3_956 . ?
S10 Ba1 S11 65.19(9) 1_655 . ?
S12 Ba1 S11 171.11(10) 3_956 . ?
S10 Ba1 S3 126.12(9) 3_956 3_856 ?
S9 Ba1 S3 72.84(8) . 3_856 ?
S9 Ba1 S3 80.14(8) 3_956 3_856 ?
S10 Ba1 S3 148.96(8) 1_655 3_856 ?
S12 Ba1 S3 60.95(9) 3_956 3_856 ?
S11 Ba1 S3 114.71(9) . 3_856 ?
S10 Ba1 S1 72.87(8) 3_956 1_655 ?
S9 Ba1 S1 125.76(9) . 1_655 ?
S9 Ba1 S1 148.91(8) 3_956 1_655 ?
S10 Ba1 S1 80.02(8) 1_655 1_655 ?
S12 Ba1 S1 114.96(9) 3_956 1_655 ?
S11 Ba1 S1 60.74(9) . 1_655 ?
S3 Ba1 S1 128.61(8) 3_856 1_655 ?
S10 Ba1 S7 76.42(8) 3_956 3_856 ?
S9 Ba1 S7 142.27(8) . 3_856 ?
S9 Ba1 S7 127.81(9) 3_956 3_856 ?
S10 Ba1 S7 133.34(8) 1_655 3_856 ?
S12 Ba1 S7 62.88(9) 3_956 3_856 ?
S11 Ba1 S7 109.16(9) . 3_856 ?
S3 Ba1 S7 77.32(8) 3_856 3_856 ?
S1 Ba1 S7 60.43(8) 1_655 3_856 ?
S10 Ba1 S6 142.31(8) 3_956 1_655 ?
S9 Ba1 S6 76.31(8) . 1_655 ?
S9 Ba1 S6 133.41(8) 3_956 1_655 ?
S10 Ba1 S6 127.95(9) 1_655 1_655 ?
S12 Ba1 S6 109.21(9) 3_956 1_655 ?
S11 Ba1 S6 62.81(9) . 1_655 ?
S3 Ba1 S6 60.25(8) 3_856 1_655 ?
S1 Ba1 S6 77.29(8) 1_655 1_655 ?
S7 Ba1 S6 68.99(7) 3_856 1_655 ?
S6 Ga1 S7 119.18(12) 3_756 . ?
S6 Ga1 S8 103.82(13) 3_756 3_655 ?
S7 Ga1 S8 111.54(12) . 3_655 ?
S6 Ga1 S5 111.52(12) 3_756 . ?
S7 Ga1 S5 103.75(13) . . ?
S8 Ga1 S5 106.57(12) 3_655 . ?
S3 Sb1 S3 103.13(15) 4_565 . ?
S3 Sb1 S12 84.06(10) 4_565 1_455 ?
S3 Sb1 S12 84.06(10) . 1_455 ?
S3 Sb1 S4 81.50(10) 4_565 1_655 ?
S3 Sb1 S4 81.50(10) . 1_655 ?
S12 Sb1 S4 156.67(13) 1_455 1_655 ?
S3 Sb1 La4 54.30(8) 4_565 . ?
S3 Sb1 La4 54.30(8) . . ?
S12 Sb1 La4 100.57(10) 1_455 . ?
S4 Sb1 La4 56.10(10) 1_655 . ?
S3 Sb1 La1 128.42(8) 4_565 . ?
S3 Sb1 La1 128.42(8) . . ?
S12 Sb1 La1 100.88(10) 1_455 . ?
S4 Sb1 La1 102.45(10) 1_655 . ?
La4 Sb1 La1 158.55(4) . . ?
S10 Sb2 S10 99.61(16) 4_565 . ?
S10 Sb2 S11 91.44(10) 4_565 1_455 ?
S10 Sb2 S11 91.44(10) . 1_455 ?
S10 Sb2 La3 128.58(8) 4_565 . ?
S10 Sb2 La3 128.58(8) . . ?
S11 Sb2 La3 102.69(11) 1_455 . ?
S10 Sb2 La4 51.69(8) 4_565 . ?
S10 Sb2 La4 51.69(8) . . ?
S11 Sb2 La4 108.38(11) 1_455 . ?
La3 Sb2 La4 148.92(4) . . ?
S9 Sb3 S9 99.30(15) 4_565 . ?
S9 Sb3 S12 91.35(10) 4_565 . ?
S9 Sb3 S12 91.35(10) . . ?
S9 Sb3 La4 128.74(8) 4_565 1_655 ?
S9 Sb3 La4 128.74(8) . 1_655 ?
S12 Sb3 La4 102.81(11) . 1_655 ?
S9 Sb3 La3 51.54(7) 4_565 . ?
S9 Sb3 La3 51.54(7) . . ?
S12 Sb3 La3 108.23(11) . . ?
La4 Sb3 La3 148.96(4) 1_655 . ?
S1 Sb4 S1 102.70(15) 4_565 . ?
S1 Sb4 S11 84.07(10) 4_565 1_455 ?
S1 Sb4 S11 84.07(10) . 1_455 ?
S1 Sb4 S2 81.29(9) 4_565 1_656 ?
S1 Sb4 S2 81.29(9) . 1_656 ?
S11 Sb4 S2 156.45(13) 1_455 1_656 ?
S1 Sb4 La3 54.08(8) 4_565 . ?
S1 Sb4 La3 54.08(8) . . ?
S11 Sb4 La3 100.54(10) 1_455 . ?
S2 Sb4 La3 55.91(9) 1_656 . ?
S1 Sb4 La2 128.64(8) 4_565 . ?
S1 Sb4 La2 128.64(8) . . ?
S11 Sb4 La2 100.84(10) 1_455 . ?
S2 Sb4 La2 102.70(10) 1_656 . ?
La3 Sb4 La2 158.61(4) . . ?
Sb4 S1 La3 83.33(10) . . ?
Sb4 S1 La5 102.15(10) . 3_857 ?
La3 S1 La5 96.67(9) . 3_857 ?
Sb4 S1 Ba1 98.95(10) . 1_455 ?
La3 S1 Ba1 145.45(11) . 1_455 ?
La5 S1 Ba1 116.18(10) 3_857 1_455 ?
Sb4 S2 La1 103.16(14) 1_454 . ?
Sb4 S2 La2 165.92(15) 1_454 1_554 ?
La1 S2 La2 90.92(11) . 1_554 ?
Sb4 S2 La3 76.36(10) 1_454 1_454 ?
La1 S2 La3 179.52(16) . 1_454 ?
La2 S2 La3 89.56(11) 1_554 1_454 ?
Sb4 S2 La5 89.53(7) 1_454 2_756 ?
La1 S2 La5 91.49(7) . 2_756 ?
La2 S2 La5 90.11(7) 1_554 2_756 ?
La3 S2 La5 88.51(7) 1_454 2_756 ?
Sb4 S2 La5 89.53(7) 1_454 3_756 ?
La1 S2 La5 91.49(7) . 3_756 ?
La2 S2 La5 90.11(7) 1_554 3_756 ?
La3 S2 La5 88.51(7) 1_454 3_756 ?
La5 S2 La5 177.02(13) 2_756 3_756 ?
Sb1 S3 La4 82.93(10) . . ?
Sb1 S3 La5 102.07(11) . 1_554 ?
La4 S3 La5 96.55(9) . 1_554 ?
Sb1 S3 Ba1 98.94(10) . 3_856 ?
La4 S3 Ba1 145.32(11) . 3_856 ?
La5 S3 Ba1 116.54(10) 1_554 3_856 ?
Sb1 S4 La2 103.25(14) 1_455 1_454 ?
Sb1 S4 La1 165.54(16) 1_455 . ?
La2 S4 La1 91.21(12) 1_454 . ?
Sb1 S4 La4 75.92(11) 1_455 1_455 ?
La2 S4 La4 179.17(15) 1_454 1_455 ?
La1 S4 La4 89.62(11) . 1_455 ?
Sb1 S4 La5 89.35(7) 1_455 4_464 ?
La2 S4 La5 91.64(7) 1_454 4_464 ?
La1 S4 La5 90.25(7) . 4_464 ?
La4 S4 La5 88.36(7) 1_455 4_464 ?
Sb1 S4 La5 89.35(7) 1_455 1_454 ?
La2 S4 La5 91.64(7) 1_454 1_454 ?
La1 S4 La5 90.25(7) . 1_454 ?
La4 S4 La5 88.36(7) 1_455 1_454 ?
La5 S4 La5 176.67(14) 4_464 1_454 ?
Ga1 S5 La2 172.88(14) . 1_554 ?
Ga1 S5 La1 87.72(10) . . ?
La2 S5 La1 90.91(10) 1_554 . ?
Ga1 S5 La5 91.06(11) . 3_756 ?
La2 S5 La5 96.03(9) 1_554 3_756 ?
La1 S5 La5 95.38(9) . 3_756 ?
Ga1 S5 La5 85.37(10) . 1_554 ?
La2 S5 La5 91.99(9) 1_554 1_554 ?
La1 S5 La5 146.75(11) . 1_554 ?
La5 S5 La5 117.20(10) 3_756 1_554 ?
Ga1 S6 La2 88.78(10) 3_756 . ?
Ga1 S6 La3 173.24(14) 3_756 1_455 ?
La2 S6 La3 91.40(9) . 1_455 ?
Ga1 S6 La5 91.72(11) 3_756 3_757 ?
La2 S6 La5 96.78(9) . 3_757 ?
La3 S6 La5 94.97(9) 1_455 3_757 ?
Ga1 S6 Ba1 85.83(10) 3_756 1_455 ?
La2 S6 Ba1 147.04(11) . 1_455 ?
La3 S6 Ba1 90.36(8) 1_455 1_455 ?
La5 S6 Ba1 115.85(9) 3_757 1_455 ?
Ga1 S7 La1 88.58(10) . . ?
Ga1 S7 La4 173.32(14) . 1_455 ?
La1 S7 La4 91.42(9) . 1_455 ?
Ga1 S7 La5 91.72(11) . 1_454 ?
La1 S7 La5 96.82(9) . 1_454 ?
La4 S7 La5 94.90(9) 1_455 1_454 ?
Ga1 S7 Ba1 86.00(10) . 3_856 ?
La1 S7 Ba1 146.98(11) . 3_856 ?
La4 S7 Ba1 90.38(8) 1_455 3_856 ?
La5 S7 Ba1 115.87(9) 1_454 3_856 ?
Ga1 S8 La1 172.51(14) 3_655 . ?
Ga1 S8 La2 87.85(10) 3_655 1_454 ?
La1 S8 La2 90.57(9) . 1_454 ?
Ga1 S8 La5 91.43(11) 3_655 1_454 ?
La1 S8 La5 96.00(9) . 1_454 ?
La2 S8 La5 95.30(9) 1_454 1_454 ?
Ga1 S8 La5 85.58(10) 3_655 3_756 ?
La1 S8 La5 91.75(8) . 3_756 ?
La2 S8 La5 146.58(11) 1_454 3_756 ?
La5 S8 La5 117.57(10) 1_454 3_756 ?
Sb3 S9 La3 87.39(10) . . ?
Sb3 S9 Ba1 104.28(11) . . ?
La3 S9 Ba1 96.87(9) . . ?
Sb3 S9 Ba1 94.60(10) . 3_956 ?
La3 S9 Ba1 150.38(11) . 3_956 ?
Ba1 S9 Ba1 111.13(9) . 3_956 ?
Sb2 S10 La4 87.08(11) . . ?
Sb2 S10 Ba1 104.29(11) . 3_956 ?
La4 S10 Ba1 96.78(9) . 3_956 ?
Sb2 S10 Ba1 94.59(10) . 1_455 ?
La4 S10 Ba1 150.27(11) . 1_455 ?
Ba1 S10 Ba1 111.43(10) 3_956 1_455 ?
Sb2 S11 Sb4 93.28(14) 1_655 1_655 ?
Sb2 S11 La3 160.05(18) 1_655 . ?
Sb4 S11 La3 106.68(14) 1_655 . ?
Sb2 S11 Ba1 88.83(7) 1_655 . ?
Sb4 S11 Ba1 94.75(7) 1_655 . ?
La3 S11 Ba1 89.50(7) . . ?
Sb2 S11 Ba1 88.83(7) 1_655 4_565 ?
Sb4 S11 Ba1 94.75(7) 1_655 4_565 ?
La3 S11 Ba1 89.50(7) . 4_565 ?
Ba1 S11 Ba1 170.33(15) . 4_565 ?
Sb3 S12 Sb1 93.21(14) . 1_655 ?
Sb3 S12 La4 160.07(18) . . ?
Sb1 S12 La4 106.71(14) 1_655 . ?
Sb3 S12 Ba1 88.89(7) . 2_956 ?
Sb1 S12 Ba1 94.71(7) 1_655 2_956 ?
La4 S12 Ba1 89.46(7) . 2_956 ?
Sb3 S12 Ba1 88.89(7) . 3_956 ?
Sb1 S12 Ba1 94.71(7) 1_655 3_956 ?
La4 S12 Ba1 89.46(7) . 3_956 ?
Ba1 S12 Ba1 170.42(15) 2_956 3_956 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.201
_refine_diff_density_min         -3.892
_refine_diff_density_rms         1.031
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1500608'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Ga2 La4 S15 Sb2'
_chemical_formula_weight         1831.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
La La -0.2871 2.4523 '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, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   23.628(2)
_cell_length_b                   7.8863(5)
_cell_length_c                   13.5905(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2532.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(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    4.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_exptl_absorpt_coefficient_mu    16.580
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_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            10030
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1520
_reflns_number_gt                1476
_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)+(0.0069P)²+726.3522P] 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       0.00044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1520
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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 0.0000 0.0000 0.2500 0.0146(4) Uani 1 4 d S . .
Ba2 Ba 0.16340(5) 0.5000 0.7500 0.0141(3) Uani 1 2 d S . .
La1 La 0.05420(5) 0.33565(14) 0.5000 0.0130(3) Uani 1 2 d S . .
La2 La 0.28519(5) 0.36593(13) 0.0000 0.0109(3) Uani 1 2 d S . .
Ga1 Ga 0.17033(8) 0.0000 0.2500 0.0093(4) Uani 1 2 d S . .
Sb1 Sb 0.10177(8) 0.7872(2) 0.5000 0.0315(5) Uani 1 2 d S . .
S1 S 0.11828(14) 0.1625(4) 0.3515(2) 0.0131(6) Uani 1 1 d . . .
S2 S 0.16704(19) 0.5021(6) 0.5000 0.0125(9) Uani 1 2 d S . .
S3 S 0.22393(14) 0.1509(4) 0.1435(2) 0.0138(6) Uani 1 1 d . . .
S4 S 0.04933(14) 0.6466(4) 0.6318(2) 0.0131(6) Uani 1 1 d . . .
S5 S 0.0000 0.0000 0.0000 0.0165(13) Uani 1 4 d S . .


_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 S1 3.370(3) . ?
Ba1 S1 3.370(3) 7_445 ?
Ba1 S1 3.370(3) 8_445 ?
Ba1 S1 3.370(3) 2 ?
Ba1 S5 3.3976(2) 7_445 ?
Ba1 S5 3.3976(2) . ?
Ba1 S4 3.421(3) 16_544 ?
Ba1 S4 3.421(3) 9_566 ?
Ba1 S4 3.421(3) 15_564 ?
Ba1 S4 3.421(3) 10_546 ?
Ba1 La1 4.4934(8) . ?
Ba1 La1 4.4934(8) 15_554 ?
Ba2 S1 3.182(3) 10_556 ?
Ba2 S1 3.182(3) 15_565 ?
Ba2 S3 3.255(4) 3_556 ?
Ba2 S3 3.255(4) 6 ?
Ba2 S4 3.344(3) . ?
Ba2 S4 3.344(3) 8_456 ?
Ba2 S2 3.3988(3) 15_565 ?
Ba2 S2 3.3988(3) . ?
Ba2 S3 3.424(3) 15_565 ?
Ba2 S3 3.424(3) 10_556 ?
Ba2 Ga1 3.929(2) 6 ?
Ba2 La1 4.4589(10) . ?
La1 S1 2.869(3) . ?
La1 S1 2.869(3) 10_556 ?
La1 S5 2.9406(11) 7_445 ?
La1 S2 2.972(5) . ?
La1 S4 3.035(3) 9_566 ?
La1 S4 3.035(3) 2_565 ?
La1 S4 3.039(3) . ?
La1 S4 3.039(3) 10_556 ?
La1 La1 3.644(2) 9_566 ?
La1 Sb1 3.734(2) . ?
La1 La2 4.1146(16) 13 ?
La2 S3 2.962(3) 10 ?
La2 S3 2.962(3) . ?
La2 S2 2.979(4) 15_564 ?
La2 S3 2.983(3) 12_665 ?
La2 S3 2.983(3) 3 ?
La2 S1 3.054(3) 13 ?
La2 S1 3.054(3) 6_554 ?
La2 S2 3.114(5) 13 ?
La2 La1 4.1146(16) 13 ?
Ga1 S1 2.249(3) 8_445 ?
Ga1 S1 2.249(3) . ?
Ga1 S3 2.262(3) 8_445 ?
Ga1 S3 2.262(3) . ?
Ga1 Ba2 3.929(2) 6_554 ?
Sb1 S4 2.444(3) 10_556 ?
Sb1 S4 2.444(3) . ?
Sb1 S2 2.727(5) . ?
Sb1 S5 2.932(2) 7_455 ?
S1 La2 3.054(3) 13 ?
S1 Ba2 3.182(3) 10_556 ?
S2 La2 2.979(4) 15_565 ?
S2 La2 3.114(5) 13 ?
S2 Ba2 3.3988(3) 10_556 ?
S3 La2 2.983(3) 3_545 ?
S3 Ba2 3.255(4) 6_554 ?
S3 Ba2 3.424(3) 10_556 ?
S4 La1 3.035(3) 9_566 ?
S4 Ba1 3.421(3) 9_566 ?
S5 Sb1 2.932(2) 15_564 ?
S5 Sb1 2.932(2) 7_435 ?
S5 La1 2.9406(11) 15_554 ?
S5 La1 2.9406(11) 7_445 ?
S5 Ba1 3.3976(2) 9 ?

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
S1 Ba1 S1 135.30(11) . 7_445 ?
S1 Ba1 S1 67.93(11) . 8_445 ?
S1 Ba1 S1 131.68(11) 7_445 8_445 ?
S1 Ba1 S1 131.68(11) . 2 ?
S1 Ba1 S1 67.93(11) 7_445 2 ?
S1 Ba1 S1 135.30(11) 8_445 2 ?
S1 Ba1 S5 65.84(6) . 7_445 ?
S1 Ba1 S5 114.16(6) 7_445 7_445 ?
S1 Ba1 S5 114.16(6) 8_445 7_445 ?
S1 Ba1 S5 65.84(6) 2 7_445 ?
S1 Ba1 S5 114.16(6) . . ?
S1 Ba1 S5 65.84(6) 7_445 . ?
S1 Ba1 S5 65.84(6) 8_445 . ?
S1 Ba1 S5 114.16(6) 2 . ?
S5 Ba1 S5 180.0 7_445 . ?
S1 Ba1 S4 141.67(8) . 16_544 ?
S1 Ba1 S4 80.50(8) 7_445 16_544 ?
S1 Ba1 S4 77.33(8) 8_445 16_544 ?
S1 Ba1 S4 66.42(8) 2 16_544 ?
S5 Ba1 S4 118.01(5) 7_445 16_544 ?
S5 Ba1 S4 61.99(5) . 16_544 ?
S1 Ba1 S4 77.33(8) . 9_566 ?
S1 Ba1 S4 66.42(8) 7_445 9_566 ?
S1 Ba1 S4 141.67(8) 8_445 9_566 ?
S1 Ba1 S4 80.50(8) 2 9_566 ?
S5 Ba1 S4 61.99(5) 7_445 9_566 ?
S5 Ba1 S4 118.01(5) . 9_566 ?
S4 Ba1 S4 140.16(11) 16_544 9_566 ?
S1 Ba1 S4 66.42(8) . 15_564 ?
S1 Ba1 S4 77.33(8) 7_445 15_564 ?
S1 Ba1 S4 80.50(8) 8_445 15_564 ?
S1 Ba1 S4 141.67(8) 2 15_564 ?
S5 Ba1 S4 118.01(5) 7_445 15_564 ?
S5 Ba1 S4 61.99(5) . 15_564 ?
S4 Ba1 S4 123.99(11) 16_544 15_564 ?
S4 Ba1 S4 70.92(11) 9_566 15_564 ?
S1 Ba1 S4 80.50(8) . 10_546 ?
S1 Ba1 S4 141.67(8) 7_445 10_546 ?
S1 Ba1 S4 66.42(8) 8_445 10_546 ?
S1 Ba1 S4 77.33(8) 2 10_546 ?
S5 Ba1 S4 61.99(5) 7_445 10_546 ?
S5 Ba1 S4 118.01(5) . 10_546 ?
S4 Ba1 S4 70.92(11) 16_544 10_546 ?
S4 Ba1 S4 123.99(11) 9_566 10_546 ?
S4 Ba1 S4 140.16(11) 15_564 10_546 ?
S1 Ba1 La1 39.66(6) . . ?
S1 Ba1 La1 108.78(6) 7_445 . ?
S1 Ba1 La1 107.28(6) 8_445 . ?
S1 Ba1 La1 98.68(6) 2 . ?
S5 Ba1 La1 40.876(11) 7_445 . ?
S5 Ba1 La1 139.124(11) . . ?
S4 Ba1 La1 158.75(5) 16_544 . ?
S4 Ba1 La1 42.46(6) 9_566 . ?
S4 Ba1 La1 77.18(6) 15_564 . ?
S4 Ba1 La1 91.59(5) 10_546 . ?
S1 Ba1 La1 107.28(6) . 15_554 ?
S1 Ba1 La1 98.68(6) 7_445 15_554 ?
S1 Ba1 La1 39.66(6) 8_445 15_554 ?
S1 Ba1 La1 108.78(6) 2 15_554 ?
S5 Ba1 La1 139.124(11) 7_445 15_554 ?
S5 Ba1 La1 40.876(11) . 15_554 ?
S4 Ba1 La1 42.46(6) 16_544 15_554 ?
S4 Ba1 La1 158.75(6) 9_566 15_554 ?
S4 Ba1 La1 91.59(5) 15_564 15_554 ?
S4 Ba1 La1 77.18(6) 10_546 15_554 ?
La1 Ba1 La1 146.88(3) . 15_554 ?
S1 Ba2 S1 140.84(12) 10_556 15_565 ?
S1 Ba2 S3 140.58(9) 10_556 3_556 ?
S1 Ba2 S3 77.03(8) 15_565 3_556 ?
S1 Ba2 S3 77.03(8) 10_556 6 ?
S1 Ba2 S3 140.58(9) 15_565 6 ?
S3 Ba2 S3 70.28(11) 3_556 6 ?
S1 Ba2 S4 79.10(8) 10_556 . ?
S1 Ba2 S4 69.44(8) 15_565 . ?
S3 Ba2 S4 138.27(8) 3_556 . ?
S3 Ba2 S4 124.88(8) 6 . ?
S1 Ba2 S4 69.44(8) 10_556 8_456 ?
S1 Ba2 S4 79.10(8) 15_565 8_456 ?
S3 Ba2 S4 124.88(8) 3_556 8_456 ?
S3 Ba2 S4 138.27(8) 6 8_456 ?
S4 Ba2 S4 72.58(11) . 8_456 ?
S1 Ba2 S2 115.96(9) 10_556 15_565 ?
S1 Ba2 S2 65.11(9) 15_565 15_565 ?
S3 Ba2 S2 62.39(10) 3_556 15_565 ?
S3 Ba2 S2 114.97(10) 6 15_565 ?
S4 Ba2 S2 120.15(10) . 15_565 ?
S4 Ba2 S2 62.52(9) 8_456 15_565 ?
S1 Ba2 S2 65.11(9) 10_556 . ?
S1 Ba2 S2 115.96(9) 15_565 . ?
S3 Ba2 S2 114.97(10) 3_556 . ?
S3 Ba2 S2 62.39(9) 6 . ?
S4 Ba2 S2 62.52(9) . . ?
S4 Ba2 S2 120.15(10) 8_456 . ?
S2 Ba2 S2 177.10(15) 15_565 . ?
S1 Ba2 S3 129.01(8) 10_556 15_565 ?
S1 Ba2 S3 69.54(8) 15_565 15_565 ?
S3 Ba2 S3 63.42(10) 3_556 15_565 ?
S3 Ba2 S3 76.37(6) 6 15_565 ?
S4 Ba2 S3 81.69(8) . 15_565 ?
S4 Ba2 S3 144.87(8) 8_456 15_565 ?
S2 Ba2 S3 114.58(9) 15_565 15_565 ?
S2 Ba2 S3 64.08(9) . 15_565 ?
S1 Ba2 S3 69.54(8) 10_556 10_556 ?
S1 Ba2 S3 129.01(8) 15_565 10_556 ?
S3 Ba2 S3 76.37(6) 3_556 10_556 ?
S3 Ba2 S3 63.42(10) 6 10_556 ?
S4 Ba2 S3 144.87(8) . 10_556 ?
S4 Ba2 S3 81.69(8) 8_456 10_556 ?
S2 Ba2 S3 64.08(9) 15_565 10_556 ?
S2 Ba2 S3 114.58(9) . 10_556 ?
S3 Ba2 S3 130.62(12) 15_565 10_556 ?
S1 Ba2 Ga1 109.58(6) 10_556 6 ?
S1 Ba2 Ga1 109.58(6) 15_565 6 ?
S3 Ba2 Ga1 35.14(6) 3_556 6 ?
S3 Ba2 Ga1 35.14(6) 6 6 ?
S4 Ba2 Ga1 143.71(6) . 6 ?
S4 Ba2 Ga1 143.71(6) 8_456 6 ?
S2 Ba2 Ga1 88.55(8) 15_565 6 ?
S2 Ba2 Ga1 88.55(8) . 6 ?
S3 Ba2 Ga1 65.31(6) 15_565 6 ?
S3 Ba2 Ga1 65.31(6) 10_556 6 ?
S1 Ba2 La1 39.88(6) 10_556 . ?
S1 Ba2 La1 112.31(6) 15_565 . ?
S3 Ba2 La1 156.68(6) 3_556 . ?
S3 Ba2 La1 91.61(6) 6 . ?
S4 Ba2 La1 42.95(6) . . ?
S4 Ba2 La1 78.41(6) 8_456 . ?
S2 Ba2 La1 140.80(8) 15_565 . ?
S2 Ba2 La1 41.78(8) . . ?
S3 Ba2 La1 98.82(6) 15_565 . ?
S3 Ba2 La1 109.28(5) 10_556 . ?
Ga1 Ba2 La1 125.358(17) 6 . ?
S1 La1 S1 89.42(14) . 10_556 ?
S1 La1 S5 78.54(7) . 7_445 ?
S1 La1 S5 78.54(7) 10_556 7_445 ?
S1 La1 S2 74.74(9) . . ?
S1 La1 S2 74.74(9) 10_556 . ?
S5 La1 S2 142.02(9) 7_445 . ?
S1 La1 S4 91.84(9) . 9_566 ?
S1 La1 S4 149.59(10) 10_556 9_566 ?
S5 La1 S4 71.96(7) 7_445 9_566 ?
S2 La1 S4 134.65(8) . 9_566 ?
S1 La1 S4 149.59(10) . 2_565 ?
S1 La1 S4 91.84(9) 10_556 2_565 ?
S5 La1 S4 71.96(7) 7_445 2_565 ?
S2 La1 S4 134.65(8) . 2_565 ?
S4 La1 S4 72.34(12) 9_566 2_565 ?
S1 La1 S4 144.96(10) . . ?
S1 La1 S4 89.40(9) 10_556 . ?
S5 La1 S4 135.23(7) 7_445 . ?
S2 La1 S4 71.19(9) . . ?
S4 La1 S4 106.27(8) 9_566 . ?
S4 La1 S4 65.45(11) 2_565 . ?
S1 La1 S4 89.40(9) . 10_556 ?
S1 La1 S4 144.96(10) 10_556 10_556 ?
S5 La1 S4 135.23(7) 7_445 10_556 ?
S2 La1 S4 71.19(9) . 10_556 ?
S4 La1 S4 65.45(11) 9_566 10_556 ?
S4 La1 S4 106.27(8) 2_565 10_556 ?
S4 La1 S4 72.22(12) . 10_556 ?
S1 La1 La1 135.20(7) . 9_566 ?
S1 La1 La1 135.20(7) 10_556 9_566 ?
S5 La1 La1 109.52(5) 7_445 9_566 ?
S2 La1 La1 108.45(10) . 9_566 ?
S4 La1 La1 53.19(7) 9_566 9_566 ?
S4 La1 La1 53.19(7) 2_565 9_566 ?
S4 La1 La1 53.08(7) . 9_566 ?
S4 La1 La1 53.08(7) 10_556 9_566 ?
S1 La1 Sb1 107.16(8) . . ?
S1 La1 Sb1 107.16(8) 10_556 . ?
S5 La1 Sb1 171.70(5) 7_445 . ?
S2 La1 Sb1 46.28(9) . . ?
S4 La1 Sb1 101.46(7) 9_566 . ?
S4 La1 Sb1 101.46(7) 2_565 . ?
S4 La1 Sb1 40.70(6) . . ?
S4 La1 Sb1 40.70(6) 10_556 . ?
La1 La1 Sb1 62.18(4) 9_566 . ?
S1 La1 La2 47.88(7) . 13 ?
S1 La1 La2 47.88(7) 10_556 13 ?
S5 La1 La2 93.09(3) 7_445 13 ?
S2 La1 La2 48.93(9) . 13 ?
S4 La1 La2 139.57(6) 9_566 13 ?
S4 La1 La2 139.57(6) 2_565 13 ?
S4 La1 La2 110.29(7) . 13 ?
S4 La1 La2 110.29(7) 10_556 13 ?
La1 La1 La2 157.39(5) 9_566 13 ?
Sb1 La1 La2 95.21(4) . 13 ?
S1 La1 Ba2 111.66(7) . . ?
S1 La1 Ba2 45.32(7) 10_556 . ?
S5 La1 Ba2 120.910(19) 7_445 . ?
S2 La1 Ba2 49.641(15) . . ?
S4 La1 Ba2 154.52(7) 9_566 . ?
S4 La1 Ba2 90.19(6) 2_565 . ?
S4 La1 Ba2 48.57(6) . . ?
S4 La1 Ba2 103.68(7) 10_556 . ?
La1 La1 Ba2 101.54(3) 9_566 . ?
Sb1 La1 Ba2 63.17(2) . . ?
La2 La1 Ba2 65.07(2) 13 . ?
S3 La2 S3 82.34(13) 10 . ?
S3 La2 S2 75.06(9) 10 15_564 ?
S3 La2 S2 75.06(9) . 15_564 ?
S3 La2 S3 145.73(6) 10 12_665 ?
S3 La2 S3 88.04(9) . 12_665 ?
S2 La2 S3 70.68(9) 15_564 12_665 ?
S3 La2 S3 88.04(9) 10 3 ?
S3 La2 S3 145.73(6) . 3 ?
S2 La2 S3 70.68(9) 15_564 3 ?
S3 La2 S3 81.64(12) 12_665 3 ?
S3 La2 S1 139.29(10) 10 13 ?
S3 La2 S1 83.56(9) . 13 ?
S2 La2 S1 136.51(7) 15_564 13 ?
S3 La2 S1 71.17(9) 12_665 13 ?
S3 La2 S1 122.77(10) 3 13 ?
S3 La2 S1 83.56(9) 10 6_554 ?
S3 La2 S1 139.29(10) . 6_554 ?
S2 La2 S1 136.51(7) 15_564 6_554 ?
S3 La2 S1 122.77(10) 12_665 6_554 ?
S3 La2 S1 71.17(9) 3 6_554 ?
S1 La2 S1 82.74(12) 13 6_554 ?
S3 La2 S2 69.11(9) 10 13 ?
S3 La2 S2 69.11(9) . 13 ?
S2 La2 S2 131.71(12) 15_564 13 ?
S3 La2 S2 136.74(7) 12_665 13 ?
S3 La2 S2 136.74(7) 3 13 ?
S1 La2 S2 70.18(9) 13 13 ?
S1 La2 S2 70.18(9) 6_554 13 ?
S3 La2 La1 103.27(7) 10 13 ?
S3 La2 La1 103.27(7) . 13 ?
S2 La2 La1 177.72(9) 15_564 13 ?
S3 La2 La1 110.96(7) 12_665 13 ?
S3 La2 La1 110.96(7) 3 13 ?
S1 La2 La1 44.17(6) 13 13 ?
S1 La2 La1 44.17(6) 6_554 13 ?
S2 La2 La1 46.02(8) 13 13 ?
S1 Ga1 S1 113.69(19) 8_445 . ?
S1 Ga1 S3 113.52(12) 8_445 8_445 ?
S1 Ga1 S3 102.32(12) . 8_445 ?
S1 Ga1 S3 102.32(12) 8_445 . ?
S1 Ga1 S3 113.52(12) . . ?
S3 Ga1 S3 111.89(19) 8_445 . ?
S1 Ga1 Ba2 123.15(9) 8_445 6_554 ?
S1 Ga1 Ba2 123.15(9) . 6_554 ?
S3 Ga1 Ba2 55.95(10) 8_445 6_554 ?
S3 Ga1 Ba2 55.95(10) . 6_554 ?
S4 Sb1 S4 94.27(17) 10_556 . ?
S4 Sb1 S2 85.00(11) 10_556 . ?
S4 Sb1 S2 85.00(11) . . ?
S4 Sb1 S5 81.01(9) 10_556 7_455 ?
S4 Sb1 S5 81.01(9) . 7_455 ?
S2 Sb1 S5 159.36(11) . 7_455 ?
S4 Sb1 La1 54.19(8) 10_556 . ?
S4 Sb1 La1 54.19(8) . . ?
S2 Sb1 La1 51.96(10) . . ?
S5 Sb1 La1 107.39(5) 7_455 . ?
Ga1 S1 La1 172.46(16) . . ?
Ga1 S1 La2 87.42(11) . 13 ?
La1 S1 La2 87.94(9) . 13 ?
Ga1 S1 Ba2 91.58(11) . 10_556 ?
La1 S1 Ba2 94.80(10) . 10_556 ?
La2 S1 Ba2 95.60(9) 13 10_556 ?
Ga1 S1 Ba1 89.19(11) . . ?
La1 S1 Ba1 91.79(9) . . ?
La2 S1 Ba1 149.55(12) 13 . ?
Ba2 S1 Ba1 114.75(10) 10_556 . ?
Sb1 S2 La1 81.76(12) . . ?
Sb1 S2 La2 103.99(14) . 15_565 ?
La1 S2 La2 174.25(17) . 15_565 ?
Sb1 S2 La2 166.81(18) . 13 ?
La1 S2 La2 85.05(12) . 13 ?
La2 S2 La2 89.20(12) 15_565 13 ?
Sb1 S2 Ba2 89.41(8) . 10_556 ?
La1 S2 Ba2 88.58(8) . 10_556 ?
La2 S2 Ba2 91.45(8) 15_565 10_556 ?
La2 S2 Ba2 90.27(7) 13 10_556 ?
Sb1 S2 Ba2 89.41(8) . . ?
La1 S2 Ba2 88.58(8) . . ?
La2 S2 Ba2 91.45(8) 15_565 . ?
La2 S2 Ba2 90.27(7) 13 . ?
Ba2 S2 Ba2 177.05(15) 10_556 . ?
Ga1 S3 La2 175.01(16) . . ?
Ga1 S3 La2 88.95(10) . 3_545 ?
La2 S3 La2 92.08(9) . 3_545 ?
Ga1 S3 Ba2 88.91(11) . 6_554 ?
La2 S3 Ba2 95.88(9) . 6_554 ?
La2 S3 Ba2 94.27(9) 3_545 6_554 ?
Ga1 S3 Ba2 85.32(10) . 10_556 ?
La2 S3 Ba2 91.26(9) . 10_556 ?
La2 S3 Ba2 148.44(12) 3_545 10_556 ?
Ba2 S3 Ba2 116.58(10) 6_554 10_556 ?
Sb1 S4 La1 87.44(10) . 9_566 ?
Sb1 S4 La1 85.11(10) . . ?
La1 S4 La1 73.73(8) 9_566 . ?
Sb1 S4 Ba2 95.75(11) . . ?
La1 S4 Ba2 161.63(12) 9_566 . ?
La1 S4 Ba2 88.48(8) . . ?
Sb1 S4 Ba1 98.48(11) . 9_566 ?
La1 S4 Ba1 88.00(8) 9_566 9_566 ?
La1 S4 Ba1 161.26(12) . 9_566 ?
Ba2 S4 Ba1 109.31(9) . 9_566 ?
Sb1 S5 Sb1 180.00(8) 15_564 7_435 ?
Sb1 S5 La1 99.09(4) 15_564 15_554 ?
Sb1 S5 La1 80.91(4) 7_435 15_554 ?
Sb1 S5 La1 80.91(4) 15_564 7_445 ?
Sb1 S5 La1 99.09(4) 7_435 7_445 ?
La1 S5 La1 180.00(4) 15_554 7_445 ?
Sb1 S5 Ba1 90.0 15_564 . ?
Sb1 S5 Ba1 90.0 7_435 . ?
La1 S5 Ba1 90.0 15_554 . ?
La1 S5 Ba1 90.0 7_445 . ?
Sb1 S5 Ba1 90.0 15_564 9 ?
Sb1 S5 Ba1 90.0 7_435 9 ?
La1 S5 Ba1 90.0 15_554 9 ?
La1 S5 Ba1 90.0 7_445 9 ?
Ba1 S5 Ba1 180.0 . 9 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.559
_refine_diff_density_min         -4.635
_refine_diff_density_rms         0.824
