# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_K2Ba3Li6Ga28S49
_database_code_depnum_ccdc_archive 'CCDC 1923320'
loop_
_audit_author_name
_audit_author_address
'Bin-Wen Liu'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            K2Ba3Li6Ga28S49
_chemical_melting_point          'not measured'
_chemical_formula_moiety         K2Ba3Li6Ga28S49
_chemical_formula_sum            'Ba3 Ga28 K2 Li6 S49'
_chemical_formula_weight         4054.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P63cm

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

_cell_length_a                   19.2135(3)
_cell_length_b                   19.2135(3)
_cell_length_c                   12.0481(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3851.78(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15393
_cell_measurement_theta_min      2.1510
_cell_measurement_theta_max      30.5110

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.068
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3752
_exptl_absorpt_coefficient_mu    12.562
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.62863
_exptl_absorpt_correction_T_max  1.00000
_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  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27621
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.48
_reflns_number_total             2525
_reflns_number_gt                2411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0128P)²+1.8898P] 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       0.000283(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_number_reflns         2525
_refine_ls_number_parameters     146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0337
_refine_ls_wR_factor_gt          0.0333
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
K1 K 0.21509(2) 0.0000 0.76005(4) 0.02567(11) Uani 0.33 2 d SP . .
Ba1 Ba 0.21509(2) 0.0000 0.76005(4) 0.02567(11) Uani 0.67 2 d SP . .
K2 K 0.3333 0.6667 0.01389(6) 0.03074(15) Uani 0.50 3 d SP . .
Ba2 Ba 0.3333 0.6667 0.01389(6) 0.03074(15) Uani 0.50 3 d SP . .
Li1 Li 0.4433(3) 0.0000 0.0721(7) 0.0000(12) Uiso 1 2 d S . .
Li2B Li 0.2343(9) 0.0000 0.3760(18) 0.034(5) Uiso 0.50 2 d SP . .
Li2 Li 0.3162(7) 0.0000 0.3296(14) 0.015(3) Uiso 0.50 2 d SP . .
Ga1 Ga 0.336200(16) 0.444380(16) 0.06943(3) 0.00919(8) Uani 1 1 d . . .
Ga2 Ga 0.11721(2) 0.0000 0.06973(5) 0.00962(10) Uani 1 2 d S . .
Ga3 Ga 0.108740(17) 0.326180(16) 0.06915(3) 0.00940(8) Uani 1 1 d . . .
Ga4 Ga 0.219370(18) 0.446510(16) 0.31204(3) 0.00954(8) Uani 1 1 d . . .
Ga5 Ga 0.0000 0.0000 0.29825(6) 0.00939(19) Uani 1 6 d S . .
Ga6 Ga 0.112180(16) 0.549170(18) 0.32398(5) 0.00991(8) Uani 1 1 d . . .
S1 S 0.43776(5) 0.0000 0.26579(10) 0.0120(2) Uani 1 2 d S . .
S2 S 0.22879(4) 0.56199(4) 0.26295(8) 0.01406(19) Uani 1 1 d . . .
S3 S 0.11265(5) 0.0000 0.25650(11) 0.0248(3) Uani 1 2 d S . .
S4 S 0.12168(4) 0.32513(4) 0.25606(7) 0.01249(16) Uani 1 1 d . . .
S5 S 0.33589(4) 0.44585(4) 0.26326(7) 0.00852(18) Uani 1 1 d . . .
S6 S 0.32437(5) 0.0000 0.53008(10) 0.0116(2) Uani 1 2 d S . .
S7 S 0.22090(5) 0.44380(4) 0.00680(7) 0.00848(17) Uani 1 1 d . . .
S8 S 0.67370(5) 0.0000 0.49572(10) 0.0109(2) Uani 1 2 d S . .
S9 S 0.12276(4) 0.56065(4) 0.01224(6) 0.01139(17) Uani 1 1 d . . .
S10 S 0.0000 0.0000 -0.00042(15) 0.0066(3) Uani 1 6 d S . .
S11 S 0.11352(5) 0.21893(4) 0.00158(9) 0.0185(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
K1 S4 3.3894(9) 5 ?
K1 S4 3.3894(8) 9 ?
K1 S6 3.4764(12) . ?
K1 S8 3.5535(12) 4_655 ?
K1 S3 3.5806(3) 5 ?
K1 S3 3.5806(3) 6 ?
K1 S11 3.6152(11) 10_556 ?
K1 S11 3.6152(11) 3_556 ?
K1 S11 3.6953(11) 9 ?
K1 S11 3.6953(11) 5 ?
K2 S9 3.5039(7) 3_565 ?
K2 S9 3.5039(7) . ?
K2 S9 3.5039(7) 2_665 ?
K2 S2 3.6116(10) 3_565 ?
K2 S2 3.6116(10) . ?
K2 S2 3.6116(10) 2_665 ?
K2 S2 3.6305(11) 9_564 ?
K2 S2 3.6305(11) 7_664 ?
K2 S2 3.6305(11) 8_554 ?
K2 S7 3.7094(6) 3_565 ?
K2 S7 3.7094(6) . ?
K2 S7 3.7094(6) 2_665 ?
Li1 S1 2.336(8) . ?
Li1 S9 2.418(3) 10 ?
Li1 S9 2.418(3) 3 ?
Li1 S8 2.430(6) 4_654 ?
Li2B Li2 1.67(2) . ?
Li2B S6 2.54(2) . ?
Li2B S4 2.554(13) 3 ?
Li2B S4 2.554(13) 10 ?
Li2B S11 2.659(15) 5 ?
Li2B S11 2.659(15) 9 ?
Li2B S3 2.745(19) . ?
Li2 S6 2.421(16) . ?
Li2 S4 2.424(8) 3 ?
Li2 S4 2.424(8) 10 ?
Li2 S1 2.460(14) . ?
Ga1 S9 2.2442(8) 2_665 ?
Ga1 S6 2.2515(7) 6_554 ?
Ga1 S7 2.3350(9) . ?
Ga1 S5 2.3355(9) . ?
Ga2 S11 2.2335(8) 3 ?
Ga2 S11 2.2335(8) 10 ?
Ga2 S3 2.2519(13) . ?
Ga2 S10 2.4054(8) . ?
Ga3 S11 2.2598(8) . ?
Ga3 S4 2.2668(10) . ?
Ga3 S8 2.2699(7) 5_564 ?
Ga3 S7 2.3335(8) . ?
Ga4 S2 2.2145(8) . ?
Ga4 S4 2.2449(7) . ?
Ga4 S5 2.3208(7) . ?
Ga4 S7 2.3488(10) 8 ?
Ga5 S3 2.2221(11) 3 ?
Ga5 S3 2.2221(11) . ?
Ga5 S3 2.2221(11) 2 ?
Ga5 S10 2.4256(19) 4 ?
Ga6 S2 2.2515(8) . ?
Ga6 S1 2.2595(7) 2 ?
Ga6 S9 2.2797(9) 9_565 ?
Ga6 S5 2.3470(8) 3_565 ?
S1 Ga6 2.2595(7) 10 ?
S1 Ga6 2.2595(7) 3 ?
S2 Ba2 3.6305(11) 7_665 ?
S2 K2 3.6305(11) 7_665 ?
S3 Ba1 3.5806(3) 6_554 ?
S3 K1 3.5806(3) 5_554 ?
S3 K1 3.5806(3) 6_554 ?
S3 Ba1 3.5806(3) 5_554 ?
S4 Li2 2.424(8) 2 ?
S4 Li2B 2.554(13) 2 ?
S4 K1 3.3894(8) 6_554 ?
S4 Ba1 3.3894(8) 6_554 ?
S5 Ga6 2.3470(8) 2_665 ?
S6 Ga1 2.2515(7) 5 ?
S6 Ga1 2.2515(7) 9 ?
S7 Ga4 2.3488(10) 8_554 ?
S8 Ga3 2.2699(7) 6_655 ?
S8 Ga3 2.2699(7) 7_655 ?
S8 Li1 2.430(6) 4_655 ?
S8 Ba1 3.5535(12) 4_654 ?
S8 K1 3.5535(12) 4_654 ?
S9 Ga1 2.2442(8) 3_565 ?
S9 Ga6 2.2797(9) 9_564 ?
S9 Li1 2.418(3) 2 ?
S10 Ga2 2.4054(8) 3 ?
S10 Ga2 2.4054(8) 2 ?
S10 Ga5 2.4256(19) 4_554 ?
S11 Ga2 2.2335(8) 2 ?
S11 Li2B 2.659(15) 6_554 ?
S11 K1 3.6152(11) 2_554 ?
S11 Ba1 3.6152(11) 2_554 ?
S11 Ba1 3.6953(11) 6_554 ?
S11 K1 3.6953(11) 6_554 ?

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 K1 S4 174.36(3) 5 9 ?
S4 K1 S6 87.721(16) 5 . ?
S4 K1 S6 87.721(16) 9 . ?
S4 K1 S8 89.025(16) 5 4_655 ?
S4 K1 S8 89.025(16) 9 4_655 ?
S6 K1 S8 105.88(2) . 4_655 ?
S4 K1 S3 124.25(2) 5 5 ?
S4 K1 S3 61.13(2) 9 5 ?
S6 K1 S3 120.33(3) . 5 ?
S8 K1 S3 121.45(3) 4_655 5 ?
S4 K1 S3 61.13(2) 5 6 ?
S4 K1 S3 124.25(2) 9 6 ?
S6 K1 S3 120.33(3) . 6 ?
S8 K1 S3 121.45(3) 4_655 6 ?
S3 K1 S3 63.13(3) 5 6 ?
S4 K1 S11 60.186(19) 5 10_556 ?
S4 K1 S11 123.13(2) 9 10_556 ?
S6 K1 S11 144.233(15) . 10_556 ?
S8 K1 S11 61.70(2) 4_655 10_556 ?
S3 K1 S11 92.49(2) 5 10_556 ?
S3 K1 S11 59.77(2) 6 10_556 ?
S4 K1 S11 123.13(2) 5 3_556 ?
S4 K1 S11 60.186(19) 9 3_556 ?
S6 K1 S11 144.233(15) . 3_556 ?
S8 K1 S11 61.70(2) 4_655 3_556 ?
S3 K1 S11 59.77(2) 5 3_556 ?
S3 K1 S11 92.49(2) 6 3_556 ?
S11 K1 S11 63.00(3) 10_556 3_556 ?
S4 K1 S11 118.30(2) 5 9 ?
S4 K1 S11 61.70(2) 9 9 ?
S6 K1 S11 58.79(2) . 9 ?
S8 K1 S11 145.702(16) 4_655 9 ?
S3 K1 S11 61.64(2) 5 9 ?
S3 K1 S11 91.26(3) 6 9 ?
S11 K1 S11 148.74(2) 10_556 9 ?
S11 K1 S11 111.031(5) 3_556 9 ?
S4 K1 S11 61.70(2) 5 5 ?
S4 K1 S11 118.30(2) 9 5 ?
S6 K1 S11 58.79(2) . 5 ?
S8 K1 S11 145.702(17) 4_655 5 ?
S3 K1 S11 91.26(3) 5 5 ?
S3 K1 S11 61.64(2) 6 5 ?
S11 K1 S11 111.031(5) 10_556 5 ?
S11 K1 S11 148.74(2) 3_556 5 ?
S11 K1 S11 56.67(3) 9 5 ?
S9 K2 S9 120.0 3_565 . ?
S9 K2 S9 120.0 3_565 2_665 ?
S9 K2 S9 120.0 . 2_665 ?
S9 K2 S2 61.443(19) 3_565 3_565 ?
S9 K2 S2 90.363(19) . 3_565 ?
S9 K2 S2 119.07(2) 2_665 3_565 ?
S9 K2 S2 119.07(2) 3_565 . ?
S9 K2 S2 61.443(19) . . ?
S9 K2 S2 90.363(19) 2_665 . ?
S2 K2 S2 57.63(2) 3_565 . ?
S9 K2 S2 90.362(19) 3_565 2_665 ?
S9 K2 S2 119.07(2) . 2_665 ?
S9 K2 S2 61.443(19) 2_665 2_665 ?
S2 K2 S2 57.63(2) 3_565 2_665 ?
S2 K2 S2 57.63(2) . 2_665 ?
S9 K2 S2 89.567(19) 3_565 9_564 ?
S9 K2 S2 61.135(18) . 9_564 ?
S9 K2 S2 118.43(2) 2_665 9_564 ?
S2 K2 S2 122.50(2) 3_565 9_564 ?
S2 K2 S2 122.58(2) . 9_564 ?
S2 K2 S2 179.79(2) 2_665 9_564 ?
S9 K2 S2 61.135(18) 3_565 7_664 ?
S9 K2 S2 118.43(2) . 7_664 ?
S9 K2 S2 89.567(19) 2_665 7_664 ?
S2 K2 S2 122.58(2) 3_565 7_664 ?
S2 K2 S2 179.79(2) . 7_664 ?
S2 K2 S2 122.50(2) 2_665 7_664 ?
S2 K2 S2 57.30(2) 9_564 7_664 ?
S9 K2 S2 118.43(2) 3_565 8_554 ?
S9 K2 S2 89.567(19) . 8_554 ?
S9 K2 S2 61.135(18) 2_665 8_554 ?
S2 K2 S2 179.79(2) 3_565 8_554 ?
S2 K2 S2 122.50(2) . 8_554 ?
S2 K2 S2 122.58(2) 2_665 8_554 ?
S2 K2 S2 57.30(2) 9_564 8_554 ?
S2 K2 S2 57.30(2) 7_664 8_554 ?
S9 K2 S7 59.475(16) 3_565 3_565 ?
S9 K2 S7 60.527(16) . 3_565 ?
S9 K2 S7 178.27(3) 2_665 3_565 ?
S2 K2 S7 62.327(19) 3_565 3_565 ?
S2 K2 S7 91.297(19) . 3_565 ?
S2 K2 S7 119.95(2) 2_665 3_565 ?
S2 K2 S7 60.174(18) 9_564 3_565 ?
S2 K2 S7 88.77(2) 7_664 3_565 ?
S2 K2 S7 117.47(2) 8_554 3_565 ?
S9 K2 S7 178.27(3) 3_565 . ?
S9 K2 S7 59.475(16) . . ?
S9 K2 S7 60.527(16) 2_665 . ?
S2 K2 S7 119.95(2) 3_565 . ?
S2 K2 S7 62.327(19) . . ?
S2 K2 S7 91.297(19) 2_665 . ?
S2 K2 S7 88.77(2) 9_564 . ?
S2 K2 S7 117.47(2) 7_664 . ?
S2 K2 S7 60.174(18) 8_554 . ?
S7 K2 S7 119.947(2) 3_565 . ?
S9 K2 S7 60.527(16) 3_565 2_665 ?
S9 K2 S7 178.27(3) . 2_665 ?
S9 K2 S7 59.475(16) 2_665 2_665 ?
S2 K2 S7 91.297(19) 3_565 2_665 ?
S2 K2 S7 119.95(2) . 2_665 ?
S2 K2 S7 62.327(19) 2_665 2_665 ?
S2 K2 S7 117.47(2) 9_564 2_665 ?
S2 K2 S7 60.174(18) 7_664 2_665 ?
S2 K2 S7 88.77(2) 8_554 2_665 ?
S7 K2 S7 119.947(1) 3_565 2_665 ?
S7 K2 S7 119.947(1) . 2_665 ?
S1 Li1 S9 108.6(2) . 10 ?
S1 Li1 S9 108.6(2) . 3 ?
S9 Li1 S9 115.3(3) 10 3 ?
S1 Li1 S8 109.6(2) . 4_654 ?
S9 Li1 S8 107.4(2) 10 4_654 ?
S9 Li1 S8 107.4(2) 3 4_654 ?
Li2 Li2B S6 66.6(9) . . ?
Li2 Li2B S4 66.3(6) . 3 ?
S6 Li2B S4 105.1(5) . 3 ?
Li2 Li2B S4 66.3(6) . 10 ?
S6 Li2B S4 105.1(5) . 10 ?
S4 Li2B S4 104.9(8) 3 10 ?
Li2 Li2B S11 130.8(6) . 5 ?
S6 Li2B S11 85.4(6) . 5 ?
S4 Li2B S11 162.9(7) 3 5 ?
S4 Li2B S11 84.84(11) 10 5 ?
Li2 Li2B S11 130.8(6) . 9 ?
S6 Li2B S11 85.4(6) . 9 ?
S4 Li2B S11 84.84(11) 3 9 ?
S4 Li2B S11 162.9(7) 10 9 ?
S11 Li2B S11 82.5(6) 5 9 ?
Li2 Li2B S3 128.8(13) . . ?
S6 Li2B S3 164.7(9) . . ?
S4 Li2B S3 84.0(5) 3 . ?
S4 Li2B S3 84.0(5) 10 . ?
S11 Li2B S3 83.1(5) 5 . ?
S11 Li2B S3 83.1(5) 9 . ?
Li2B Li2 S6 74.2(10) . . ?
Li2B Li2 S4 74.6(5) . 3 ?
S6 Li2 S4 113.0(4) . 3 ?
Li2B Li2 S4 74.6(5) . 10 ?
S6 Li2 S4 113.0(4) . 10 ?
S4 Li2 S4 113.3(6) 3 10 ?
Li2B Li2 S1 178.6(12) . . ?
S6 Li2 S1 104.5(5) . . ?
S4 Li2 S1 106.0(4) 3 . ?
S4 Li2 S1 106.0(4) 10 . ?
S9 Ga1 S6 123.62(4) 2_665 6_554 ?
S9 Ga1 S7 105.26(3) 2_665 . ?
S6 Ga1 S7 108.50(3) 6_554 . ?
S9 Ga1 S5 107.53(3) 2_665 . ?
S6 Ga1 S5 102.91(4) 6_554 . ?
S7 Ga1 S5 108.36(3) . . ?
S11 Ga2 S11 115.50(6) 3 10 ?
S11 Ga2 S3 112.48(3) 3 . ?
S11 Ga2 S3 112.48(3) 10 . ?
S11 Ga2 S10 103.47(4) 3 . ?
S11 Ga2 S10 103.47(4) 10 . ?
S3 Ga2 S10 108.34(5) . . ?
S11 Ga3 S4 107.16(4) . . ?
S11 Ga3 S8 108.52(4) . 5_564 ?
S4 Ga3 S8 119.49(4) . 5_564 ?
S11 Ga3 S7 109.16(3) . . ?
S4 Ga3 S7 106.03(3) . . ?
S8 Ga3 S7 106.16(3) 5_564 . ?
S2 Ga4 S4 124.59(4) . . ?
S2 Ga4 S5 110.00(3) . . ?
S4 Ga4 S5 103.06(3) . . ?
S2 Ga4 S7 107.47(3) . 8 ?
S4 Ga4 S7 107.19(3) . 8 ?
S5 Ga4 S7 102.37(3) . 8 ?
S3 Ga5 S3 115.03(3) 3 . ?
S3 Ga5 S3 115.03(3) 3 2 ?
S3 Ga5 S3 115.03(3) . 2 ?
S3 Ga5 S10 103.08(4) 3 4 ?
S3 Ga5 S10 103.08(4) . 4 ?
S3 Ga5 S10 103.08(4) 2 4 ?
S2 Ga6 S1 115.34(4) . 2 ?
S2 Ga6 S9 106.46(3) . 9_565 ?
S1 Ga6 S9 113.75(4) 2 9_565 ?
S2 Ga6 S5 106.29(3) . 3_565 ?
S1 Ga6 S5 109.71(4) 2 3_565 ?
S9 Ga6 S5 104.48(3) 9_565 3_565 ?
Ga6 S1 Ga6 111.40(5) 10 3 ?
Ga6 S1 Li1 106.76(8) 10 . ?
Ga6 S1 Li1 106.76(8) 3 . ?
Ga6 S1 Li2 110.48(18) 10 . ?
Ga6 S1 Li2 110.48(18) 3 . ?
Li1 S1 Li2 110.8(4) . . ?
Ga4 S2 Ga6 102.99(3) . . ?
Ga4 S2 K2 121.60(3) . . ?
Ga6 S2 K2 125.32(3) . . ?
Ga4 S2 Ba2 94.48(3) . 7_665 ?
Ga6 S2 Ba2 91.91(3) . 7_665 ?
K2 S2 Ba2 112.569(19) . 7_665 ?
Ga4 S2 K2 94.48(3) . 7_665 ?
Ga6 S2 K2 91.91(3) . 7_665 ?
K2 S2 K2 112.569(19) . 7_665 ?
Ba2 S2 K2 0.000(13) 7_665 7_665 ?
Ga5 S3 Ga2 105.31(5) . . ?
Ga5 S3 Li2B 135.3(4) . . ?
Ga2 S3 Li2B 119.4(4) . . ?
Ga5 S3 Ba1 88.316(17) . 6_554 ?
Ga2 S3 Ba1 90.74(2) . 6_554 ?
Li2B S3 Ba1 90.98(2) . 6_554 ?
Ga5 S3 K1 88.316(17) . 5_554 ?
Ga2 S3 K1 90.74(2) . 5_554 ?
Li2B S3 K1 90.98(2) . 5_554 ?
Ba1 S3 K1 176.57(4) 6_554 5_554 ?
Ga5 S3 K1 88.316(17) . 6_554 ?
Ga2 S3 K1 90.74(2) . 6_554 ?
Li2B S3 K1 90.98(2) . 6_554 ?
Ba1 S3 K1 0.000(16) 6_554 6_554 ?
K1 S3 K1 176.57(4) 5_554 6_554 ?
Ga5 S3 Ba1 88.316(17) . 5_554 ?
Ga2 S3 Ba1 90.74(2) . 5_554 ?
Li2B S3 Ba1 90.98(2) . 5_554 ?
Ba1 S3 Ba1 176.57(4) 6_554 5_554 ?
K1 S3 Ba1 0.000(17) 5_554 5_554 ?
K1 S3 Ba1 176.57(4) 6_554 5_554 ?
Ga4 S4 Ga3 109.13(4) . . ?
Ga4 S4 Li2 103.9(3) . 2 ?
Ga3 S4 Li2 104.9(4) . 2 ?
Ga4 S4 Li2B 123.0(4) . 2 ?
Ga3 S4 Li2B 120.1(4) . 2 ?
Li2 S4 Li2B 39.1(5) 2 2 ?
Ga4 S4 K1 102.43(3) . 6_554 ?
Ga3 S4 K1 96.56(3) . 6_554 ?
Li2 S4 K1 138.0(3) 2 6_554 ?
Li2B S4 K1 98.9(4) 2 6_554 ?
Ga4 S4 Ba1 102.43(3) . 6_554 ?
Ga3 S4 Ba1 96.56(3) . 6_554 ?
Li2 S4 Ba1 138.0(3) 2 6_554 ?
Li2B S4 Ba1 98.9(4) 2 6_554 ?
K1 S4 Ba1 0.000(17) 6_554 6_554 ?
Ga4 S5 Ga1 105.16(3) . . ?
Ga4 S5 Ga6 111.31(3) . 2_665 ?
Ga1 S5 Ga6 108.45(3) . 2_665 ?
Ga1 S6 Ga1 106.16(5) 5 9 ?
Ga1 S6 Li2 104.29(18) 5 . ?
Ga1 S6 Li2 104.29(18) 9 . ?
Ga1 S6 Li2B 122.53(14) 5 . ?
Ga1 S6 Li2B 122.53(14) 9 . ?
Li2 S6 Li2B 39.3(6) . . ?
Ga1 S6 K1 99.90(3) 5 . ?
Ga1 S6 K1 99.90(3) 9 . ?
Li2 S6 K1 139.1(3) . . ?
Li2B S6 K1 99.8(4) . . ?
Ga3 S7 Ga1 108.37(3) . . ?
Ga3 S7 Ga4 110.81(3) . 8_554 ?
Ga1 S7 Ga4 106.56(3) . 8_554 ?
Ga3 S7 K2 146.44(3) . . ?
Ga1 S7 K2 89.06(2) . . ?
Ga4 S7 K2 90.21(2) 8_554 . ?
Ga3 S8 Ga3 105.71(5) 6_655 7_655 ?
Ga3 S8 Li1 106.21(11) 6_655 4_655 ?
Ga3 S8 Li1 106.21(11) 7_655 4_655 ?
Ga3 S8 Ba1 91.95(3) 6_655 4_654 ?
Ga3 S8 Ba1 91.95(3) 7_655 4_654 ?
Li1 S8 Ba1 149.23(19) 4_655 4_654 ?
Ga3 S8 K1 91.95(3) 6_655 4_654 ?
Ga3 S8 K1 91.95(3) 7_655 4_654 ?
Li1 S8 K1 149.23(19) 4_655 4_654 ?
Ba1 S8 K1 0.000(14) 4_654 4_654 ?
Ga1 S9 Ga6 103.66(3) 3_565 9_564 ?
Ga1 S9 Li1 103.73(13) 3_565 2 ?
Ga6 S9 Li1 105.09(19) 9_564 2 ?
Ga1 S9 K2 95.89(2) 3_565 . ?
Ga6 S9 K2 94.74(3) 9_564 . ?
Li1 S9 K2 147.64(13) 2 . ?
Ga2 S10 Ga2 108.35(5) 3 . ?
Ga2 S10 Ga2 108.35(5) 3 2 ?
Ga2 S10 Ga2 108.35(5) . 2 ?
Ga2 S10 Ga5 110.57(5) 3 4_554 ?
Ga2 S10 Ga5 110.57(5) . 4_554 ?
Ga2 S10 Ga5 110.57(5) 2 4_554 ?
Ga2 S11 Ga3 101.44(4) 2 . ?
Ga2 S11 Li2B 136.2(3) 2 6_554 ?
Ga3 S11 Li2B 122.3(3) . 6_554 ?
Ga2 S11 K1 87.87(3) 2 2_554 ?
Ga3 S11 K1 90.54(3) . 2_554 ?
Li2B S11 K1 91.6(4) 6_554 2_554 ?
Ga2 S11 Ba1 87.87(3) 2 2_554 ?
Ga3 S11 Ba1 90.54(3) . 2_554 ?
Li2B S11 Ba1 91.6(4) 6_554 2_554 ?
K1 S11 Ba1 0.000(14) 2_554 2_554 ?
Ga2 S11 Ba1 88.12(3) 2 6_554 ?
Ga3 S11 Ba1 88.70(3) . 6_554 ?
Li2B S11 Ba1 92.4(4) 6_554 6_554 ?
K1 S11 Ba1 175.68(3) 2_554 6_554 ?
Ba1 S11 Ba1 175.68(3) 2_554 6_554 ?
Ga2 S11 K1 88.12(3) 2 6_554 ?
Ga3 S11 K1 88.70(3) . 6_554 ?
Li2B S11 K1 92.4(4) 6_554 6_554 ?
K1 S11 K1 175.68(3) 2_554 6_554 ?
Ba1 S11 K1 175.68(3) 2_554 6_554 ?
Ba1 S11 K1 0.000(14) 6_554 6_554 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_Cs2Ba3Li6Ga28S49
_database_code_depnum_ccdc_archive 'CCDC 1923322'
loop_
_audit_author_name
_audit_author_address
'Bin-Wen Liu'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Cs2Ba3Li6Ga28S49
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Cs2Ba3Li6Ga28S49
_chemical_formula_sum            'Ba3 Cs2 Ga28 Li6 S49'
_chemical_formula_weight         4242.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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           Hexagonal
_symmetry_space_group_name_H-M   P63cm

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

_cell_length_a                   19.3060(4)
_cell_length_b                   19.3060(4)
_cell_length_c                   12.0861(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3901.23(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10836
_cell_measurement_theta_min      2.7140
_cell_measurement_theta_max      30.6100

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.057
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3896
_exptl_absorpt_coefficient_mu    13.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26677
_exptl_absorpt_correction_T_max  1.00000
_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  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27774
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.48
_reflns_number_total             2552
_reflns_number_gt                2370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0185P)²+14.1497P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_number_reflns         2552
_refine_ls_number_parameters     145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Cs1 Cs 0.21459(3) 0.0000 0.75997(6) 0.02126(15) Uani 0.33 2 d SP . .
Ba1 Ba 0.21459(3) 0.0000 0.75997(6) 0.02126(15) Uani 0.67 2 d SP . .
Cs2 Cs 0.3333 0.6667 0.01508(7) 0.01955(15) Uani 0.50 3 d SP . .
Ba2 Ba 0.3333 0.6667 0.01508(7) 0.01955(15) Uani 0.50 3 d SP . .
Li1 Li 0.4441(5) 0.0000 0.0718(14) 0.000(2) Uiso 1 2 d S . .
Li2B Li 0.2318(16) 0.0000 0.384(3) 0.026(8) Uiso 0.50 2 d SP . .
Li2 Li 0.3199(15) 0.0000 0.324(3) 0.019(6) Uiso 0.50 2 d SP . .
Ga1 Ga 0.33610(3) 0.44412(3) 0.06920(6) 0.00871(15) Uani 1 1 d . . .
Ga2 Ga 0.11709(4) 0.0000 0.07089(10) 0.00864(19) Uani 1 2 d S . .
Ga3 Ga 0.10882(3) 0.32591(3) 0.06943(6) 0.00852(15) Uani 1 1 d . . .
Ga4 Ga 0.21866(3) 0.44616(3) 0.31209(7) 0.00867(15) Uani 1 1 d . . .
Ga5 Ga 0.0000 0.0000 0.29894(12) 0.0085(4) Uani 1 6 d S . .
Ga6 Ga 0.11243(3) 0.54968(4) 0.32340(9) 0.00967(15) Uani 1 1 d . . .
S1 S 0.43994(10) 0.0000 0.2635(2) 0.0139(5) Uani 1 2 d S . .
S2 S 0.22676(8) 0.56025(8) 0.26166(16) 0.0144(4) Uani 1 1 d . . .
S3 S 0.11258(10) 0.0000 0.2573(2) 0.0209(5) Uani 1 2 d S . .
S4 S 0.12033(8) 0.32565(8) 0.25611(16) 0.0141(3) Uani 1 1 d . . .
S5 S 0.33532(7) 0.44627(7) 0.26232(16) 0.0084(3) Uani 1 1 d . . .
S6 S 0.32486(11) 0.0000 0.5285(2) 0.0137(5) Uani 1 2 d S . .
S7 S 0.22047(10) 0.44228(7) 0.00628(14) 0.0081(3) Uani 1 1 d . . .
S8 S 0.67397(11) 0.0000 0.49689(19) 0.0124(5) Uani 1 2 d S . .
S9 S 0.12019(8) 0.55980(9) 0.01166(13) 0.0120(3) Uani 1 1 d . . .
S10 S 0.0000 0.0000 0.0005(3) 0.0063(7) Uani 1 6 d S . .
S11 S 0.11319(9) 0.21852(8) 0.00289(15) 0.0174(4) 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
Cs1 S4 3.4370(17) 5 ?
Cs1 S4 3.4370(16) 9 ?
Cs1 S6 3.515(2) . ?
Cs1 S8 3.582(2) 4_655 ?
Cs1 S3 3.5894(5) 5 ?
Cs1 S3 3.5894(5) 6 ?
Cs1 S11 3.638(2) 10_556 ?
Cs1 S11 3.638(2) 3_556 ?
Cs1 S11 3.693(2) 9 ?
Cs1 S11 3.693(2) 5 ?
Cs1 S5 3.8748(13) 5 ?
Cs1 S5 3.8748(12) 9 ?
Cs2 S9 3.5639(13) . ?
Cs2 S9 3.5639(13) 3_565 ?
Cs2 S9 3.5639(13) 2_665 ?
Cs2 S2 3.6206(19) 3_565 ?
Cs2 S2 3.6206(19) . ?
Cs2 S2 3.6206(19) 2_665 ?
Cs2 S2 3.689(2) 9_564 ?
Cs2 S2 3.689(2) 7_664 ?
Cs2 S2 3.689(2) 8_554 ?
Cs2 S7 3.7532(12) 3_565 ?
Cs2 S7 3.7532(12) . ?
Cs2 S7 3.7532(12) 2_665 ?
Li1 S1 2.319(18) . ?
Li1 S9 2.391(7) 3 ?
Li1 S9 2.391(7) 10 ?
Li1 S8 2.453(11) 4_654 ?
Li2B Li2 1.84(4) . ?
Li2B S6 2.51(4) . ?
Li2B S11 2.61(3) 5 ?
Li2B S11 2.61(3) 9 ?
Li2B S4 2.62(2) 10 ?
Li2B S4 2.62(2) 3 ?
Li2B S3 2.76(3) . ?
Li2B Cs1 4.57(2) 5_554 ?
Li2B Cs1 4.57(2) 6_554 ?
Li2 S4 2.415(18) 3 ?
Li2 S4 2.415(18) 10 ?
Li2 S1 2.43(3) . ?
Li2 S6 2.47(4) . ?
Ga1 S9 2.2473(16) 2_665 ?
Ga1 S6 2.2562(14) 6_554 ?
Ga1 S5 2.3346(18) . ?
Ga1 S7 2.3417(18) . ?
Ga2 S11 2.2374(15) 3 ?
Ga2 S11 2.2374(15) 10 ?
Ga2 S3 2.255(2) . ?
Ga2 S10 2.4152(17) . ?
Ga2 Cs1 4.2029(13) 1_554 ?
Ga2 Cs1 4.2580(8) 6_554 ?
Ga2 Cs1 4.2580(8) 5_554 ?
Ga3 S11 2.2643(16) . ?
Ga3 S4 2.267(2) . ?
Ga3 S8 2.2775(15) 5_564 ?
Ga3 S7 2.3310(15) . ?
Ga3 Cs1 4.2989(7) 6_554 ?
Ga3 Cs1 4.3019(9) 2_554 ?
Ga4 S2 2.2143(15) . ?
Ga4 S4 2.2490(15) . ?
Ga4 S5 2.3302(14) . ?
Ga4 S7 2.350(2) 8 ?
Ga5 S3 2.231(2) 3 ?
Ga5 S3 2.231(2) 2 ?
Ga5 S3 2.231(2) . ?
Ga5 S10 2.437(4) 4 ?
Ga5 Cs1 4.1696(6) 6_554 ?
Ga5 Cs1 4.1696(6) 4_554 ?
Ga5 Cs1 4.1696(6) 5_554 ?
Ga6 S2 2.2405(16) . ?
Ga6 S1 2.2640(15) 2 ?
Ga6 S9 2.283(2) 9_565 ?
Ga6 S5 2.3534(15) 3_565 ?
Ga6 Cs2 4.3616(9) 7_665 ?
S1 Ga6 2.2640(15) 10 ?
S1 Ga6 2.2640(14) 3 ?
S2 Ba2 3.689(2) 7_665 ?
S2 Cs2 3.689(2) 7_665 ?
S3 Ba1 3.5894(5) 6_554 ?
S3 Cs1 3.5894(5) 6_554 ?
S3 Cs1 3.5894(5) 5_554 ?
S3 Ba1 3.5894(5) 5_554 ?
S4 Li2 2.415(18) 2 ?
S4 Li2B 2.62(2) 2 ?
S4 Cs1 3.4370(16) 6_554 ?
S4 Ba1 3.4370(16) 6_554 ?
S5 Ga6 2.3534(15) 2_665 ?
S5 Cs1 3.8748(12) 6_554 ?
S6 Ga1 2.2562(14) 5 ?
S6 Ga1 2.2562(14) 9 ?
S7 Ga4 2.350(2) 8_554 ?
S8 Ga3 2.2775(15) 6_655 ?
S8 Ga3 2.2775(15) 7_655 ?
S8 Li1 2.453(11) 4_655 ?
S8 Ba1 3.582(2) 4_654 ?
S8 Cs1 3.582(2) 4_654 ?
S9 Ga1 2.2473(16) 3_565 ?
S9 Ga6 2.283(2) 9_564 ?
S9 Li1 2.391(7) 2 ?
S10 Ga2 2.4152(17) 3 ?
S10 Ga2 2.4152(17) 2 ?
S10 Ga5 2.437(4) 4_554 ?
S11 Ga2 2.2374(15) 2 ?
S11 Li2B 2.61(3) 6_554 ?
S11 Cs1 3.638(2) 2_554 ?
S11 Ba1 3.638(2) 2_554 ?
S11 Ba1 3.693(2) 6_554 ?
S11 Cs1 3.693(2) 6_554 ?

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 Cs1 S4 174.37(5) 5 9 ?
S4 Cs1 S6 87.74(3) 5 . ?
S4 Cs1 S6 87.74(3) 9 . ?
S4 Cs1 S8 89.00(3) 5 4_655 ?
S4 Cs1 S8 89.00(3) 9 4_655 ?
S6 Cs1 S8 105.81(4) . 4_655 ?
S4 Cs1 S3 124.32(4) 5 5 ?
S4 Cs1 S3 61.07(4) 9 5 ?
S6 Cs1 S3 120.56(6) . 5 ?
S8 Cs1 S3 121.24(5) 4_655 5 ?
S4 Cs1 S3 61.07(4) 5 6 ?
S4 Cs1 S3 124.32(4) 9 6 ?
S6 Cs1 S3 120.56(5) . 6 ?
S8 Cs1 S3 121.24(5) 4_655 6 ?
S3 Cs1 S3 63.26(6) 5 6 ?
S4 Cs1 S11 60.30(4) 5 10_556 ?
S4 Cs1 S11 122.94(4) 9 10_556 ?
S6 Cs1 S11 144.24(3) . 10_556 ?
S8 Cs1 S11 61.49(4) 4_655 10_556 ?
S3 Cs1 S11 92.41(5) 5 10_556 ?
S3 Cs1 S11 59.77(5) 6 10_556 ?
S4 Cs1 S11 122.94(4) 5 3_556 ?
S4 Cs1 S11 60.30(4) 9 3_556 ?
S6 Cs1 S11 144.24(3) . 3_556 ?
S8 Cs1 S11 61.49(4) 4_655 3_556 ?
S3 Cs1 S11 59.77(5) 5 3_556 ?
S3 Cs1 S11 92.41(5) 6 3_556 ?
S11 Cs1 S11 62.69(5) 10_556 3_556 ?
S4 Cs1 S11 118.48(4) 5 9 ?
S4 Cs1 S11 61.60(4) 9 9 ?
S6 Cs1 S11 58.99(4) . 9 ?
S8 Cs1 S11 145.65(3) 4_655 9 ?
S3 Cs1 S11 61.68(5) 5 9 ?
S3 Cs1 S11 91.47(5) 6 9 ?
S11 Cs1 S11 148.85(4) 10_556 9 ?
S11 Cs1 S11 111.081(7) 3_556 9 ?
S4 Cs1 S11 61.60(4) 5 5 ?
S4 Cs1 S11 118.48(4) 9 5 ?
S6 Cs1 S11 58.99(4) . 5 ?
S8 Cs1 S11 145.65(3) 4_655 5 ?
S3 Cs1 S11 91.47(5) 5 5 ?
S3 Cs1 S11 61.68(5) 6 5 ?
S11 Cs1 S11 111.081(7) 10_556 5 ?
S11 Cs1 S11 148.85(4) 3_556 5 ?
S11 Cs1 S11 56.96(5) 9 5 ?
S4 Cs1 S5 58.70(3) 5 5 ?
S4 Cs1 S5 115.90(3) 9 5 ?
S6 Cs1 S5 58.28(4) . 5 ?
S8 Cs1 S5 57.78(4) 4_655 5 ?
S3 Cs1 S5 176.97(4) 5 5 ?
S3 Cs1 S5 119.77(4) 6 5 ?
S11 Cs1 S5 89.45(3) 10_556 5 ?
S11 Cs1 S5 119.24(4) 3_556 5 ?
S11 Cs1 S5 117.26(4) 9 5 ?
S11 Cs1 S5 90.09(3) 5 5 ?
S4 Cs1 S5 115.90(3) 5 9 ?
S4 Cs1 S5 58.70(3) 9 9 ?
S6 Cs1 S5 58.28(4) . 9 ?
S8 Cs1 S5 57.78(4) 4_655 9 ?
S3 Cs1 S5 119.77(4) 5 9 ?
S3 Cs1 S5 176.97(4) 6 9 ?
S11 Cs1 S5 119.24(4) 10_556 9 ?
S11 Cs1 S5 89.45(3) 3_556 9 ?
S11 Cs1 S5 90.09(3) 9 9 ?
S11 Cs1 S5 117.26(4) 5 9 ?
S5 Cs1 S5 57.21(4) 5 9 ?
S9 Cs2 S9 119.987(1) . 3_565 ?
S9 Cs2 S9 119.987(1) . 2_665 ?
S9 Cs2 S9 119.987(2) 3_565 2_665 ?
S9 Cs2 S2 90.64(3) . 3_565 ?
S9 Cs2 S2 61.12(4) 3_565 3_565 ?
S9 Cs2 S2 120.03(4) 2_665 3_565 ?
S9 Cs2 S2 61.12(4) . . ?
S9 Cs2 S2 120.03(4) 3_565 . ?
S9 Cs2 S2 90.64(3) 2_665 . ?
S2 Cs2 S2 58.92(4) 3_565 . ?
S9 Cs2 S2 120.03(4) . 2_665 ?
S9 Cs2 S2 90.64(3) 3_565 2_665 ?
S9 Cs2 S2 61.12(4) 2_665 2_665 ?
S2 Cs2 S2 58.92(4) 3_565 2_665 ?
S2 Cs2 S2 58.92(4) . 2_665 ?
S9 Cs2 S2 60.52(4) . 9_564 ?
S9 Cs2 S2 89.44(4) 3_565 9_564 ?
S9 Cs2 S2 118.24(4) 2_665 9_564 ?
S2 Cs2 S2 121.73(4) 3_565 9_564 ?
S2 Cs2 S2 121.63(4) . 9_564 ?
S2 Cs2 S2 179.27(4) 2_665 9_564 ?
S9 Cs2 S2 118.24(4) . 7_664 ?
S9 Cs2 S2 60.52(4) 3_565 7_664 ?
S9 Cs2 S2 89.44(4) 2_665 7_664 ?
S2 Cs2 S2 121.63(4) 3_565 7_664 ?
S2 Cs2 S2 179.27(4) . 7_664 ?
S2 Cs2 S2 121.73(4) 2_665 7_664 ?
S2 Cs2 S2 57.72(4) 9_564 7_664 ?
S9 Cs2 S2 89.44(4) . 8_554 ?
S9 Cs2 S2 118.24(4) 3_565 8_554 ?
S9 Cs2 S2 60.52(4) 2_665 8_554 ?
S2 Cs2 S2 179.27(4) 3_565 8_554 ?
S2 Cs2 S2 121.73(4) . 8_554 ?
S2 Cs2 S2 121.63(4) 2_665 8_554 ?
S2 Cs2 S2 57.72(4) 9_564 8_554 ?
S2 Cs2 S2 57.72(4) 7_664 8_554 ?
S9 Cs2 S7 60.28(3) . 3_565 ?
S9 Cs2 S7 59.70(3) 3_565 3_565 ?
S9 Cs2 S7 177.69(4) 2_665 3_565 ?
S2 Cs2 S7 62.04(4) 3_565 3_565 ?
S2 Cs2 S7 91.41(3) . 3_565 ?
S2 Cs2 S7 120.95(4) 2_665 3_565 ?
S2 Cs2 S7 59.69(3) 9_564 3_565 ?
S2 Cs2 S7 88.50(4) 7_664 3_565 ?
S2 Cs2 S7 117.40(4) 8_554 3_565 ?
S9 Cs2 S7 59.70(3) . . ?
S9 Cs2 S7 177.69(4) 3_565 . ?
S9 Cs2 S7 60.28(3) 2_665 . ?
S2 Cs2 S7 120.95(4) 3_565 . ?
S2 Cs2 S7 62.04(4) . . ?
S2 Cs2 S7 91.41(3) 2_665 . ?
S2 Cs2 S7 88.50(4) 9_564 . ?
S2 Cs2 S7 117.40(4) 7_664 . ?
S2 Cs2 S7 59.69(3) 8_554 . ?
S7 Cs2 S7 119.920(3) 3_565 . ?
S9 Cs2 S7 177.69(4) . 2_665 ?
S9 Cs2 S7 60.28(3) 3_565 2_665 ?
S9 Cs2 S7 59.70(3) 2_665 2_665 ?
S2 Cs2 S7 91.41(3) 3_565 2_665 ?
S2 Cs2 S7 120.95(4) . 2_665 ?
S2 Cs2 S7 62.04(4) 2_665 2_665 ?
S2 Cs2 S7 117.40(4) 9_564 2_665 ?
S2 Cs2 S7 59.69(3) 7_664 2_665 ?
S2 Cs2 S7 88.50(4) 8_554 2_665 ?
S7 Cs2 S7 119.920(3) 3_565 2_665 ?
S7 Cs2 S7 119.920(3) . 2_665 ?
S1 Li1 S9 108.6(4) . 3 ?
S1 Li1 S9 108.6(4) . 10 ?
S9 Li1 S9 114.4(5) 3 10 ?
S1 Li1 S8 109.7(5) . 4_654 ?
S9 Li1 S8 107.8(4) 3 4_654 ?
S9 Li1 S8 107.8(4) 10 4_654 ?
Li2 Li2B S6 67.1(15) . . ?
Li2 Li2B S11 131.7(10) . 5 ?
S6 Li2B S11 87.9(11) . 5 ?
Li2 Li2B S11 131.7(10) . 9 ?
S6 Li2B S11 87.9(11) . 9 ?
S11 Li2B S11 84.9(10) 5 9 ?
Li2 Li2B S4 62.8(10) . 10 ?
S6 Li2B S4 103.5(9) . 10 ?
S11 Li2B S4 85.85(17) 5 10 ?
S11 Li2B S4 165.0(13) 9 10 ?
Li2 Li2B S4 62.8(10) . 3 ?
S6 Li2B S4 103.5(9) . 3 ?
S11 Li2B S4 165.0(13) 5 3 ?
S11 Li2B S4 85.85(17) 9 3 ?
S4 Li2B S4 100.5(12) 10 3 ?
Li2 Li2B S3 124(2) . . ?
S6 Li2B S3 169.3(15) . . ?
S11 Li2B S3 84.2(8) 5 . ?
S11 Li2B S3 84.2(8) 9 . ?
S4 Li2B S3 83.2(9) 10 . ?
S4 Li2B S3 83.2(9) 3 . ?
Li2 Li2B Cs1 117.1(18) . . ?
S6 Li2B Cs1 49.9(7) . . ?
S11 Li2B Cs1 54.1(7) 5 . ?
S11 Li2B Cs1 54.1(7) 9 . ?
S4 Li2B Cs1 127.3(7) 10 . ?
S4 Li2B Cs1 127.3(7) 3 . ?
S3 Li2B Cs1 119.4(10) . . ?
Li2 Li2B Cs1 111.0(11) . 5_554 ?
S6 Li2B Cs1 127.2(4) . 5_554 ?
S11 Li2B Cs1 117.0(9) 5 5_554 ?
S11 Li2B Cs1 52.7(4) 9 5_554 ?
S4 Li2B Cs1 122.8(11) 10 5_554 ?
S4 Li2B Cs1 48.3(4) 3 5_554 ?
S3 Li2B Cs1 51.7(3) . 5_554 ?
Cs1 Li2B Cs1 106.7(5) . 5_554 ?
Li2 Li2B Cs1 111.0(11) . 6_554 ?
S6 Li2B Cs1 127.2(4) . 6_554 ?
S11 Li2B Cs1 52.7(4) 5 6_554 ?
S11 Li2B Cs1 117.0(9) 9 6_554 ?
S4 Li2B Cs1 48.3(4) 10 6_554 ?
S4 Li2B Cs1 122.8(11) 3 6_554 ?
S3 Li2B Cs1 51.7(3) . 6_554 ?
Cs1 Li2B Cs1 106.7(5) . 6_554 ?
Cs1 Li2B Cs1 103.4(7) 5_554 6_554 ?
Li2B Li2 S4 74.4(10) . 3 ?
Li2B Li2 S4 74.4(10) . 10 ?
S4 Li2 S4 112.9(12) 3 10 ?
Li2B Li2 S1 175(2) . . ?
S4 Li2 S1 108.1(9) 3 . ?
S4 Li2 S1 108.1(9) 10 . ?
Li2B Li2 S6 69.4(16) . . ?
S4 Li2 S6 111.0(9) 3 . ?
S4 Li2 S6 111.0(9) 10 . ?
S1 Li2 S6 105.4(12) . . ?
S9 Ga1 S6 122.24(7) 2_665 6_554 ?
S9 Ga1 S5 107.59(6) 2_665 . ?
S6 Ga1 S5 103.76(7) 6_554 . ?
S9 Ga1 S7 106.52(5) 2_665 . ?
S6 Ga1 S7 108.01(6) 6_554 . ?
S5 Ga1 S7 108.08(6) . . ?
S9 Ga1 Cs2 54.30(4) 2_665 . ?
S6 Ga1 Cs2 158.11(7) 6_554 . ?
S5 Ga1 Cs2 97.40(4) . . ?
S7 Ga1 Cs2 59.10(3) . . ?
S11 Ga2 S11 115.52(10) 3 10 ?
S11 Ga2 S3 112.46(6) 3 . ?
S11 Ga2 S3 112.46(6) 10 . ?
S11 Ga2 S10 103.46(7) 3 . ?
S11 Ga2 S10 103.46(7) 10 . ?
S3 Ga2 S10 108.40(11) . . ?
S11 Ga2 Cs1 59.89(6) 3 1_554 ?
S11 Ga2 Cs1 59.89(6) 10 1_554 ?
S3 Ga2 Cs1 155.61(6) . 1_554 ?
S10 Ga2 Cs1 95.99(10) . 1_554 ?
S11 Ga2 Cs1 157.97(6) 3 6_554 ?
S11 Ga2 Cs1 60.11(5) 10 6_554 ?
S3 Ga2 Cs1 57.452(15) . 6_554 ?
S10 Ga2 Cs1 98.47(5) . 6_554 ?
Cs1 Ga2 Cs1 119.983(14) 1_554 6_554 ?
S11 Ga2 Cs1 60.11(5) 3 5_554 ?
S11 Ga2 Cs1 157.97(6) 10 5_554 ?
S3 Ga2 Cs1 57.452(15) . 5_554 ?
S10 Ga2 Cs1 98.47(5) . 5_554 ?
Cs1 Ga2 Cs1 119.983(14) 1_554 5_554 ?
Cs1 Ga2 Cs1 114.83(3) 6_554 5_554 ?
S11 Ga3 S4 107.63(7) . . ?
S11 Ga3 S8 108.72(8) . 5_564 ?
S4 Ga3 S8 118.33(8) . 5_564 ?
S11 Ga3 S7 109.05(6) . . ?
S4 Ga3 S7 106.47(6) . . ?
S8 Ga3 S7 106.37(6) 5_564 . ?
S11 Ga3 Cs1 59.21(5) . 6_554 ?
S4 Ga3 Cs1 52.72(5) . 6_554 ?
S8 Ga3 Cs1 151.13(5) 5_564 6_554 ?
S7 Ga3 Cs1 102.46(4) . 6_554 ?
S11 Ga3 Cs1 57.74(5) . 2_554 ?
S4 Ga3 Cs1 152.62(4) . 2_554 ?
S8 Ga3 Cs1 56.32(6) 5_564 2_554 ?
S7 Ga3 Cs1 100.49(5) . 2_554 ?
Cs1 Ga3 Cs1 116.833(19) 6_554 2_554 ?
S2 Ga4 S4 123.33(7) . . ?
S2 Ga4 S5 109.91(5) . . ?
S4 Ga4 S5 103.82(6) . . ?
S2 Ga4 S7 108.45(7) . 8 ?
S4 Ga4 S7 106.82(6) . 8 ?
S5 Ga4 S7 102.56(6) . 8 ?
S3 Ga5 S3 115.07(6) 3 2 ?
S3 Ga5 S3 115.07(6) 3 . ?
S3 Ga5 S3 115.07(6) 2 . ?
S3 Ga5 S10 103.03(8) 3 4 ?
S3 Ga5 S10 103.03(8) 2 4 ?
S3 Ga5 S10 103.03(8) . 4 ?
S3 Ga5 Cs1 160.48(10) 3 6_554 ?
S3 Ga5 Cs1 59.371(4) 2 6_554 ?
S3 Ga5 Cs1 59.371(4) . 6_554 ?
S10 Ga5 Cs1 96.49(2) 4 6_554 ?
S3 Ga5 Cs1 59.371(4) 3 4_554 ?
S3 Ga5 Cs1 59.371(4) 2 4_554 ?
S3 Ga5 Cs1 160.48(10) . 4_554 ?
S10 Ga5 Cs1 96.49(2) 4 4_554 ?
Cs1 Ga5 Cs1 118.742(9) 6_554 4_554 ?
S3 Ga5 Cs1 59.371(4) 3 5_554 ?
S3 Ga5 Cs1 160.48(10) 2 5_554 ?
S3 Ga5 Cs1 59.371(4) . 5_554 ?
S10 Ga5 Cs1 96.49(2) 4 5_554 ?
Cs1 Ga5 Cs1 118.742(9) 6_554 5_554 ?
Cs1 Ga5 Cs1 118.742(9) 4_554 5_554 ?
S2 Ga6 S1 114.75(8) . 2 ?
S2 Ga6 S9 107.86(7) . 9_565 ?
S1 Ga6 S9 113.10(9) 2 9_565 ?
S2 Ga6 S5 106.60(6) . 3_565 ?
S1 Ga6 S5 108.93(8) 2 3_565 ?
S9 Ga6 S5 104.98(7) 9_565 3_565 ?
S2 Ga6 Cs2 57.73(5) . 7_665 ?
S1 Ga6 Cs2 152.39(7) 2 7_665 ?
S9 Ga6 Cs2 54.61(4) 9_565 7_665 ?
S5 Ga6 Cs2 98.51(4) 3_565 7_665 ?
Ga6 S1 Ga6 112.26(11) 10 3 ?
Ga6 S1 Li1 107.68(15) 10 . ?
Ga6 S1 Li1 107.68(15) 3 . ?
Ga6 S1 Li2 109.8(4) 10 . ?
Ga6 S1 Li2 109.8(4) 3 . ?
Li1 S1 Li2 109.6(9) . . ?
Ga4 S2 Ga6 103.97(6) . . ?
Ga4 S2 Cs2 121.90(6) . . ?
Ga6 S2 Cs2 125.47(6) . . ?
Ga4 S2 Ba2 93.89(6) . 7_665 ?
Ga6 S2 Ba2 91.37(6) . 7_665 ?
Cs2 S2 Ba2 111.53(3) . 7_665 ?
Ga4 S2 Cs2 93.89(6) . 7_665 ?
Ga6 S2 Cs2 91.37(6) . 7_665 ?
Cs2 S2 Cs2 111.53(3) . 7_665 ?
Ba2 S2 Cs2 0.000(15) 7_665 7_665 ?
Ga5 S3 Ga2 105.24(11) . . ?
Ga5 S3 Li2B 133.4(8) . . ?
Ga2 S3 Li2B 121.3(8) . . ?
Ga5 S3 Ba1 88.30(3) . 6_554 ?
Ga2 S3 Ba1 90.57(4) . 6_554 ?
Li2B S3 Ba1 91.08(4) . 6_554 ?
Ga5 S3 Cs1 88.30(3) . 6_554 ?
Ga2 S3 Cs1 90.57(4) . 6_554 ?
Li2B S3 Cs1 91.08(4) . 6_554 ?
Ba1 S3 Cs1 0.000(9) 6_554 6_554 ?
Ga5 S3 Cs1 88.30(3) . 5_554 ?
Ga2 S3 Cs1 90.57(4) . 5_554 ?
Li2B S3 Cs1 91.08(4) . 5_554 ?
Ba1 S3 Cs1 176.59(7) 6_554 5_554 ?
Cs1 S3 Cs1 176.59(7) 6_554 5_554 ?
Ga5 S3 Ba1 88.30(3) . 5_554 ?
Ga2 S3 Ba1 90.57(4) . 5_554 ?
Li2B S3 Ba1 91.08(4) . 5_554 ?
Ba1 S3 Ba1 176.59(7) 6_554 5_554 ?
Cs1 S3 Ba1 176.59(7) 6_554 5_554 ?
Cs1 S3 Ba1 0.000(9) 5_554 5_554 ?
Ga4 S4 Ga3 109.27(7) . . ?
Ga4 S4 Li2 103.9(6) . 2 ?
Ga3 S4 Li2 104.3(8) . 2 ?
Ga4 S4 Li2B 122.5(7) . 2 ?
Ga3 S4 Li2B 122.2(7) . 2 ?
Li2 S4 Li2B 42.8(10) 2 2 ?
Ga4 S4 Cs1 101.83(5) . 6_554 ?
Ga3 S4 Cs1 95.62(6) . 6_554 ?
Li2 S4 Cs1 139.8(7) 2 6_554 ?
Li2B S4 Cs1 97.1(6) 2 6_554 ?
Ga4 S4 Ba1 101.83(5) . 6_554 ?
Ga3 S4 Ba1 95.62(6) . 6_554 ?
Li2 S4 Ba1 139.8(7) 2 6_554 ?
Li2B S4 Ba1 97.1(6) 2 6_554 ?
Cs1 S4 Ba1 0.000(8) 6_554 6_554 ?
Ga4 S5 Ga1 105.84(6) . . ?
Ga4 S5 Ga6 111.69(6) . 2_665 ?
Ga1 S5 Ga6 108.62(7) . 2_665 ?
Ga4 S5 Cs1 88.71(4) . 6_554 ?
Ga1 S5 Cs1 88.72(4) . 6_554 ?
Ga6 S5 Cs1 147.24(6) 2_665 6_554 ?
Ga1 S6 Ga1 106.35(9) 5 9 ?
Ga1 S6 Li2 103.9(4) 5 . ?
Ga1 S6 Li2 103.9(4) 9 . ?
Ga1 S6 Li2B 123.5(2) 5 . ?
Ga1 S6 Li2B 123.5(2) 9 . ?
Li2 S6 Li2B 43.5(10) . . ?
Ga1 S6 Cs1 99.47(7) 5 . ?
Ga1 S6 Cs1 99.47(7) 9 . ?
Li2 S6 Cs1 140.5(7) . . ?
Li2B S6 Cs1 97.0(8) . . ?
Ga3 S7 Ga1 108.87(6) . . ?
Ga3 S7 Ga4 111.63(7) . 8_554 ?
Ga1 S7 Ga4 106.52(7) . 8_554 ?
Ga3 S7 Cs2 145.75(7) . . ?
Ga1 S7 Cs2 88.53(4) . . ?
Ga4 S7 Cs2 90.03(4) 8_554 . ?
Ga3 S8 Ga3 106.04(9) 6_655 7_655 ?
Ga3 S8 Li1 106.7(2) 6_655 4_655 ?
Ga3 S8 Li1 106.7(2) 7_655 4_655 ?
Ga3 S8 Ba1 91.72(6) 6_655 4_654 ?
Ga3 S8 Ba1 91.72(6) 7_655 4_654 ?
Li1 S8 Ba1 148.6(4) 4_655 4_654 ?
Ga3 S8 Cs1 91.72(6) 6_655 4_654 ?
Ga3 S8 Cs1 91.72(6) 7_655 4_654 ?
Li1 S8 Cs1 148.6(4) 4_655 4_654 ?
Ba1 S8 Cs1 0.000(19) 4_654 4_654 ?
Ga1 S9 Ga6 104.40(7) 3_565 9_564 ?
Ga1 S9 Li1 104.8(3) 3_565 2 ?
Ga6 S9 Li1 106.3(4) 9_564 2 ?
Ga1 S9 Cs2 94.90(5) 3_565 . ?
Ga6 S9 Cs2 93.92(5) 9_564 . ?
Li1 S9 Cs2 146.9(3) 2 . ?
Ga2 S10 Ga2 108.31(10) 3 . ?
Ga2 S10 Ga2 108.31(10) 3 2 ?
Ga2 S10 Ga2 108.31(10) . 2 ?
Ga2 S10 Ga5 110.61(9) 3 4_554 ?
Ga2 S10 Ga5 110.61(9) . 4_554 ?
Ga2 S10 Ga5 110.61(9) 2 4_554 ?
Ga2 S11 Ga3 101.75(7) 2 . ?
Ga2 S11 Li2B 135.6(6) 2 6_554 ?
Ga3 S11 Li2B 122.6(6) . 6_554 ?
Ga2 S11 Cs1 87.97(6) 2 2_554 ?
Ga3 S11 Cs1 90.50(6) . 2_554 ?
Li2B S11 Cs1 92.6(7) 6_554 2_554 ?
Ga2 S11 Ba1 87.97(6) 2 2_554 ?
Ga3 S11 Ba1 90.50(6) . 2_554 ?
Li2B S11 Ba1 92.6(7) 6_554 2_554 ?
Cs1 S11 Ba1 0.00(2) 2_554 2_554 ?
Ga2 S11 Ba1 88.21(6) 2 6_554 ?
Ga3 S11 Ba1 89.02(6) . 6_554 ?
Li2B S11 Ba1 91.1(7) 6_554 6_554 ?
Cs1 S11 Ba1 175.97(5) 2_554 6_554 ?
Ba1 S11 Ba1 175.97(5) 2_554 6_554 ?
Ga2 S11 Cs1 88.21(6) 2 6_554 ?
Ga3 S11 Cs1 89.02(6) . 6_554 ?
Li2B S11 Cs1 91.1(7) 6_554 6_554 ?
Cs1 S11 Cs1 175.97(5) 2_554 6_554 ?
Ba1 S11 Cs1 175.97(5) 2_554 6_554 ?
Ba1 S11 Cs1 0.000(19) 6_554 6_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.022
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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_Rb2Ba3Li6Ga28S49
_database_code_depnum_ccdc_archive 'CCDC 1923321'
loop_
_audit_author_name
_audit_author_address
'Bin-Wen Liu'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Rb2Ba3Li6Ga28S49
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Rb2Ba3Li6Ga28S49
_chemical_formula_sum            'Ba3 Ga28 Li6 Rb2 S49'
_chemical_formula_weight         4147.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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           Hexagonal
_symmetry_space_group_name_H-M   P63cm

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

_cell_length_a                   19.2355(4)
_cell_length_b                   19.2355(4)
_cell_length_c                   12.0475(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3860.42(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12993
_cell_measurement_theta_min      2.7230
_cell_measurement_theta_max      30.9260

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3824
_exptl_absorpt_coefficient_mu    13.679
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.42839
_exptl_absorpt_correction_T_max  1.00000
_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  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27789
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2473
_reflns_number_gt                2332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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+7.9174P] 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       0.000150(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_number_reflns         2473
_refine_ls_number_parameters     146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Rb1 Rb 0.78543(2) 1.0000 0.24009(5) 0.02358(13) Uani 0.33 2 d SP . .
Ba1 Ba 0.78543(2) 1.0000 0.24009(5) 0.02358(13) Uani 0.67 2 d SP . .
Rb2 Rb 0.6667 0.3333 0.98527(7) 0.02902(16) Uani 0.50 3 d SP . .
Ba2 Ba 0.6667 0.3333 0.98527(7) 0.02902(16) Uani 0.50 3 d SP . .
Li1 Li 0.5567(4) 1.0000 0.9287(10) 0.0000(17) Uiso 1 2 d S . .
Li2B Li 0.7672(12) 1.0000 0.623(2) 0.022(6) Uiso 0.50 2 d SP . .
Li2 Li 0.6825(11) 1.0000 0.675(2) 0.023(5) Uiso 0.50 2 d SP . .
Ga1 Ga 0.66380(2) 0.55562(2) 0.93077(5) 0.00819(11) Uani 1 1 d . . .
Ga2 Ga 0.88272(3) 1.0000 0.92956(7) 0.00874(14) Uani 1 2 d S . .
Ga3 Ga 0.89123(2) 0.67388(2) 0.93080(4) 0.00857(11) Uani 1 1 d . . .
Ga4 Ga 0.78088(3) 0.55347(2) 0.68787(5) 0.00849(11) Uani 1 1 d . . .
Ga5 Ga 1.0000 1.0000 0.70143(9) 0.0086(3) Uani 1 6 d S . .
Ga6 Ga 0.88749(2) 0.45042(3) 0.67619(7) 0.00928(11) Uani 1 1 d . . .
S1 S 0.56112(8) 1.0000 0.73555(16) 0.0129(3) Uani 1 2 d S . .
S2 S 0.77182(6) 0.43852(6) 0.73762(11) 0.0135(3) Uani 1 1 d . . .
S3 S 0.88734(8) 1.0000 0.74268(16) 0.0214(4) Uani 1 2 d S . .
S4 S 0.87902(6) 0.67454(6) 0.74372(11) 0.0123(2) Uani 1 1 d . . .
S5 S 0.66449(5) 0.55411(5) 0.73732(11) 0.0082(2) Uani 1 1 d . . .
S6 S 0.67536(8) 1.0000 0.47080(14) 0.0114(3) Uani 1 2 d S . .
S7 S 0.77921(7) 0.55673(5) 0.99340(10) 0.0080(2) Uani 1 1 d . . .
S8 S 0.32620(8) 1.0000 0.50402(13) 0.0113(4) Uani 1 2 d S . .
S9 S 0.87810(6) 0.43971(7) 0.98780(9) 0.0108(2) Uani 1 1 d . . .
S10 S 1.0000 1.0000 1.0000(2) 0.0061(5) Uani 1 6 d S . .
S11 S 0.88666(7) 0.78122(6) 0.99780(12) 0.0173(3) 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
Rb1 S4 3.4107(12) 9_564 ?
Rb1 S4 3.4107(12) 5_564 ?
Rb1 S6 3.4940(17) . ?
Rb1 S8 3.5636(18) 4_674 ?
Rb1 S3 3.5760(4) 5_564 ?
Rb1 S3 3.5760(4) 6_654 ?
Rb1 S11 3.6199(16) 3_674 ?
Rb1 S11 3.6199(16) 10_554 ?
Rb1 S11 3.6872(16) 9_564 ?
Rb1 S11 3.6872(16) 5_564 ?
Rb1 S5 3.8549(10) 5_564 ?
Rb1 S5 3.8549(10) 9_564 ?
Rb2 S9 3.5223(10) . ?
Rb2 S9 3.5223(10) 3_665 ?
Rb2 S9 3.5223(10) 2_655 ?
Rb2 S2 3.6047(14) 3_665 ?
Rb2 S2 3.6047(14) . ?
Rb2 S2 3.6047(14) 2_655 ?
Rb2 S2 3.6517(15) 9 ?
Rb2 S2 3.6517(15) 7_665 ?
Rb2 S2 3.6517(15) 8_655 ?
Rb2 S7 3.7228(9) 3_665 ?
Rb2 S7 3.7228(9) . ?
Rb2 S7 3.7228(9) 2_655 ?
Li1 S1 2.329(12) . ?
Li1 S9 2.407(5) 3_675 ?
Li1 S9 2.407(5) 10 ?
Li1 S8 2.428(8) 4_675 ?
Li2B Li2 1.75(3) . ?
Li2B S6 2.54(3) . ?
Li2B S4 2.564(16) 3_675 ?
Li2B S4 2.564(16) 10 ?
Li2B S11 2.644(19) 9_564 ?
Li2B S11 2.644(19) 5_564 ?
Li2B S3 2.73(2) . ?
Li2 S4 2.402(13) 3_675 ?
Li2 S4 2.402(13) 10 ?
Li2 S1 2.45(2) . ?
Li2 S6 2.46(3) . ?
Ga1 S9 2.2431(12) 2_655 ?
Ga1 S6 2.2527(10) 6_655 ?
Ga1 S5 2.3309(13) . ?
Ga1 S7 2.3347(14) . ?
Ga2 S11 2.2326(11) 3_675 ?
Ga2 S11 2.2326(11) 10 ?
Ga2 S3 2.2532(18) . ?
Ga2 S10 2.4104(12) . ?
Ga2 Rb1 4.1831(10) 1_556 ?
Ga3 S11 2.2592(12) . ?
Ga3 S4 2.2667(15) . ?
Ga3 S8 2.2713(11) 5 ?
Ga3 S7 2.3311(11) . ?
Ga4 S2 2.2121(11) . ?
Ga4 S4 2.2458(11) . ?
Ga4 S5 2.3227(11) . ?
Ga4 S7 2.3455(15) 8_654 ?
Ga5 S3 2.2233(15) 3_675 ?
Ga5 S3 2.2233(15) . ?
Ga5 S3 2.2233(15) 2_765 ?
Ga5 S10 2.426(3) 4_774 ?
Ga5 Rb1 4.1536(5) 5_565 ?
Ga5 Rb1 4.1536(5) 6_655 ?
Ga5 Rb1 4.1536(5) 4_775 ?
Ga6 S2 2.2453(12) . ?
Ga6 S1 2.2630(11) 2_765 ?
Ga6 S9 2.2794(14) 9_554 ?
Ga6 S5 2.3495(11) 3_665 ?
S1 Ga6 2.2630(11) 10 ?
S1 Ga6 2.2630(11) 3_675 ?
S2 Ba2 3.6517(15) 7_664 ?
S2 Rb2 3.6517(15) 7_664 ?
S3 Ba1 3.5760(4) 5_565 ?
S3 Rb1 3.5760(4) 5_565 ?
S3 Ba1 3.5760(4) 6_655 ?
S3 Rb1 3.5760(4) 6_655 ?
S4 Li2 2.402(13) 2_765 ?
S4 Li2B 2.564(16) 2_765 ?
S4 Rb1 3.4107(12) 6_655 ?
S4 Ba1 3.4107(12) 6_655 ?
S5 Ga6 2.3495(11) 2_655 ?
S5 Rb1 3.8549(10) 6_655 ?
S6 Ga1 2.2527(10) 5_564 ?
S6 Ga1 2.2527(10) 9_564 ?
S7 Ga4 2.3455(15) 8_655 ?
S8 Ga3 2.2713(11) 6_554 ?
S8 Ga3 2.2713(11) 7_674 ?
S8 Li1 2.428(8) 4_674 ?
S8 Ba1 3.5636(17) 4_675 ?
S8 Rb1 3.5636(17) 4_675 ?
S9 Ga1 2.2431(12) 3_665 ?
S9 Ga6 2.2794(14) 9 ?
S9 Li1 2.407(5) 2_765 ?
S10 Ga2 2.4104(12) 3_675 ?
S10 Ga2 2.4104(12) 2_765 ?
S10 Ga5 2.426(3) 4_775 ?
S11 Ga2 2.2326(11) 2_765 ?
S11 Li2B 2.644(19) 6_655 ?
S11 Rb1 3.6199(16) 2_766 ?
S11 Ba1 3.6199(16) 2_766 ?
S11 Ba1 3.6872(16) 6_655 ?
S11 Rb1 3.6872(16) 6_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
S4 Rb1 S4 174.22(4) 9_564 5_564 ?
S4 Rb1 S6 87.72(2) 9_564 . ?
S4 Rb1 S6 87.72(2) 5_564 . ?
S4 Rb1 S8 88.90(2) 9_564 4_674 ?
S4 Rb1 S8 88.90(2) 5_564 4_674 ?
S6 Rb1 S8 105.65(3) . 4_674 ?
S4 Rb1 S3 61.14(3) 9_564 5_564 ?
S4 Rb1 S3 124.44(3) 5_564 5_564 ?
S6 Rb1 S3 120.59(4) . 5_564 ?
S8 Rb1 S3 121.32(4) 4_674 5_564 ?
S4 Rb1 S3 124.44(3) 9_564 6_654 ?
S4 Rb1 S3 61.14(3) 5_564 6_654 ?
S6 Rb1 S3 120.59(4) . 6_654 ?
S8 Rb1 S3 121.32(4) 4_674 6_654 ?
S3 Rb1 S3 63.31(5) 5_564 6_654 ?
S4 Rb1 S11 60.20(3) 9_564 3_674 ?
S4 Rb1 S11 123.01(3) 5_564 3_674 ?
S6 Rb1 S11 144.13(2) . 3_674 ?
S8 Rb1 S11 61.60(3) 4_674 3_674 ?
S3 Rb1 S11 59.74(3) 5_564 3_674 ?
S3 Rb1 S11 92.49(3) 6_654 3_674 ?
S4 Rb1 S11 123.01(3) 9_564 10_554 ?
S4 Rb1 S11 60.20(3) 5_564 10_554 ?
S6 Rb1 S11 144.13(2) . 10_554 ?
S8 Rb1 S11 61.60(3) 4_674 10_554 ?
S3 Rb1 S11 92.49(3) 5_564 10_554 ?
S3 Rb1 S11 59.74(3) 6_654 10_554 ?
S11 Rb1 S11 62.88(4) 3_674 10_554 ?
S4 Rb1 S11 61.69(3) 9_564 9_564 ?
S4 Rb1 S11 118.51(3) 5_564 9_564 ?
S6 Rb1 S11 58.90(3) . 9_564 ?
S8 Rb1 S11 145.54(2) 4_674 9_564 ?
S3 Rb1 S11 61.79(4) 5_564 9_564 ?
S3 Rb1 S11 91.56(4) 6_654 9_564 ?
S11 Rb1 S11 111.100(6) 3_674 9_564 ?
S11 Rb1 S11 148.97(3) 10_554 9_564 ?
S4 Rb1 S11 118.51(3) 9_564 5_564 ?
S4 Rb1 S11 61.69(3) 5_564 5_564 ?
S6 Rb1 S11 58.90(3) . 5_564 ?
S8 Rb1 S11 145.54(2) 4_674 5_564 ?
S3 Rb1 S11 91.56(4) 5_564 5_564 ?
S3 Rb1 S11 61.79(4) 6_654 5_564 ?
S11 Rb1 S11 148.97(3) 3_674 5_564 ?
S11 Rb1 S11 111.099(6) 10_554 5_564 ?
S11 Rb1 S11 56.90(4) 9_564 5_564 ?
S4 Rb1 S5 115.70(2) 9_564 5_564 ?
S4 Rb1 S5 58.72(2) 5_564 5_564 ?
S6 Rb1 S5 58.29(3) . 5_564 ?
S8 Rb1 S5 57.56(3) 4_674 5_564 ?
S3 Rb1 S5 176.83(3) 5_564 5_564 ?
S3 Rb1 S5 119.86(3) 6_654 5_564 ?
S11 Rb1 S5 119.13(3) 3_674 5_564 ?
S11 Rb1 S5 89.38(2) 10_554 5_564 ?
S11 Rb1 S5 117.19(3) 9_564 5_564 ?
S11 Rb1 S5 90.14(2) 5_564 5_564 ?
S4 Rb1 S5 58.72(2) 9_564 9_564 ?
S4 Rb1 S5 115.70(2) 5_564 9_564 ?
S6 Rb1 S5 58.29(3) . 9_564 ?
S8 Rb1 S5 57.56(3) 4_674 9_564 ?
S3 Rb1 S5 119.86(3) 5_564 9_564 ?
S3 Rb1 S5 176.83(3) 6_654 9_564 ?
S11 Rb1 S5 89.38(2) 3_674 9_564 ?
S11 Rb1 S5 119.13(3) 10_554 9_564 ?
S11 Rb1 S5 90.14(2) 9_564 9_564 ?
S11 Rb1 S5 117.19(3) 5_564 9_564 ?
S5 Rb1 S5 56.98(3) 5_564 9_564 ?
S9 Rb2 S9 119.993(1) . 3_665 ?
S9 Rb2 S9 119.993(1) . 2_655 ?
S9 Rb2 S9 119.993(1) 3_665 2_655 ?
S9 Rb2 S2 90.52(3) . 3_665 ?
S9 Rb2 S2 61.33(3) 3_665 3_665 ?
S9 Rb2 S2 119.49(3) 2_655 3_665 ?
S9 Rb2 S2 61.33(3) . . ?
S9 Rb2 S2 119.49(3) 3_665 . ?
S9 Rb2 S2 90.52(3) 2_655 . ?
S2 Rb2 S2 58.16(3) 3_665 . ?
S9 Rb2 S2 119.49(3) . 2_655 ?
S9 Rb2 S2 90.52(3) 3_665 2_655 ?
S9 Rb2 S2 61.33(3) 2_655 2_655 ?
S2 Rb2 S2 58.16(3) 3_665 2_655 ?
S2 Rb2 S2 58.16(3) . 2_655 ?
S9 Rb2 S2 60.93(3) . 9 ?
S9 Rb2 S2 89.46(3) 3_665 9 ?
S9 Rb2 S2 118.27(3) 2_655 9 ?
S2 Rb2 S2 122.24(3) 3_665 9 ?
S2 Rb2 S2 122.26(3) . 9 ?
S2 Rb2 S2 179.50(3) 2_655 9 ?
S9 Rb2 S2 118.27(3) . 7_665 ?
S9 Rb2 S2 60.93(3) 3_665 7_665 ?
S9 Rb2 S2 89.46(3) 2_655 7_665 ?
S2 Rb2 S2 122.26(3) 3_665 7_665 ?
S2 Rb2 S2 179.50(3) . 7_665 ?
S2 Rb2 S2 122.24(3) 2_655 7_665 ?
S2 Rb2 S2 57.34(3) 9 7_665 ?
S9 Rb2 S2 89.46(3) . 8_655 ?
S9 Rb2 S2 118.27(3) 3_665 8_655 ?
S9 Rb2 S2 60.93(3) 2_655 8_655 ?
S2 Rb2 S2 179.50(3) 3_665 8_655 ?
S2 Rb2 S2 122.24(3) . 8_655 ?
S2 Rb2 S2 122.26(3) 2_655 8_655 ?
S2 Rb2 S2 57.34(3) 9 8_655 ?
S2 Rb2 S2 57.34(3) 7_665 8_655 ?
S9 Rb2 S7 60.45(2) . 3_665 ?
S9 Rb2 S7 59.54(2) 3_665 3_665 ?
S9 Rb2 S7 177.95(4) 2_655 3_665 ?
S2 Rb2 S7 62.27(3) 3_665 3_665 ?
S2 Rb2 S7 91.40(3) . 3_665 ?
S2 Rb2 S7 120.42(3) 2_655 3_665 ?
S2 Rb2 S7 59.98(3) 9 3_665 ?
S2 Rb2 S7 88.61(3) 7_665 3_665 ?
S2 Rb2 S7 117.31(3) 8_655 3_665 ?
S9 Rb2 S7 59.54(2) . . ?
S9 Rb2 S7 177.95(4) 3_665 . ?
S9 Rb2 S7 60.45(2) 2_655 . ?
S2 Rb2 S7 120.42(3) 3_665 . ?
S2 Rb2 S7 62.27(3) . . ?
S2 Rb2 S7 91.40(3) 2_655 . ?
S2 Rb2 S7 88.61(3) 9 . ?
S2 Rb2 S7 117.31(3) 7_665 . ?
S2 Rb2 S7 59.98(3) 8_655 . ?
S7 Rb2 S7 119.931(2) 3_665 . ?
S9 Rb2 S7 177.95(4) . 2_655 ?
S9 Rb2 S7 60.45(2) 3_665 2_655 ?
S9 Rb2 S7 59.54(2) 2_655 2_655 ?
S2 Rb2 S7 91.40(3) 3_665 2_655 ?
S2 Rb2 S7 120.42(3) . 2_655 ?
S2 Rb2 S7 62.27(3) 2_655 2_655 ?
S2 Rb2 S7 117.31(3) 9 2_655 ?
S2 Rb2 S7 59.98(3) 7_665 2_655 ?
S2 Rb2 S7 88.61(3) 8_655 2_655 ?
S7 Rb2 S7 119.931(2) 3_665 2_655 ?
S7 Rb2 S7 119.931(2) . 2_655 ?
S1 Li1 S9 108.2(3) . 3_675 ?
S1 Li1 S9 108.2(3) . 10 ?
S9 Li1 S9 115.1(4) 3_675 10 ?
S1 Li1 S8 109.9(4) . 4_675 ?
S9 Li1 S8 107.8(3) 3_675 4_675 ?
S9 Li1 S8 107.8(3) 10 4_675 ?
Li2 Li2B S6 67.1(12) . . ?
Li2 Li2B S4 64.5(7) . 3_675 ?
S6 Li2B S4 104.0(6) . 3_675 ?
Li2 Li2B S4 64.5(7) . 10 ?
S6 Li2B S4 104.0(6) . 10 ?
S4 Li2B S4 103.6(9) 3_675 10 ?
Li2 Li2B S11 131.1(8) . 9_564 ?
S6 Li2B S11 85.9(7) . 9_564 ?
S4 Li2B S11 85.33(13) 3_675 9_564 ?
S4 Li2B S11 164.3(9) 10 9_564 ?
Li2 Li2B S11 131.1(8) . 5_564 ?
S6 Li2B S11 85.9(7) . 5_564 ?
S4 Li2B S11 164.3(9) 3_675 5_564 ?
S4 Li2B S11 85.33(13) 10 5_564 ?
S11 Li2B S11 83.2(7) 9_564 5_564 ?
Li2 Li2B S3 126.8(16) . . ?
S6 Li2B S3 166.1(11) . . ?
S4 Li2B S3 84.4(7) 3_675 . ?
S4 Li2B S3 84.4(7) 10 . ?
S11 Li2B S3 83.7(6) 9_564 . ?
S11 Li2B S3 83.7(6) 5_564 . ?
Li2B Li2 S4 74.5(7) . 3_675 ?
Li2B Li2 S4 74.5(7) . 10 ?
S4 Li2 S4 114.0(10) 3_675 10 ?
Li2B Li2 S1 176.3(18) . . ?
S4 Li2 S1 107.3(7) 3_675 . ?
S4 Li2 S1 107.3(7) 10 . ?
Li2B Li2 S6 72.1(13) . . ?
S4 Li2 S6 111.7(7) 3_675 . ?
S4 Li2 S6 111.7(7) 10 . ?
S1 Li2 S6 104.2(9) . . ?
S9 Ga1 S6 123.13(5) 2_655 6_655 ?
S9 Ga1 S5 107.55(4) 2_655 . ?
S6 Ga1 S5 103.21(5) 6_655 . ?
S9 Ga1 S7 105.80(4) 2_655 . ?
S6 Ga1 S7 108.31(5) 6_655 . ?
S5 Ga1 S7 108.18(5) . . ?
S11 Ga2 S11 115.49(8) 3_675 10 ?
S11 Ga2 S3 112.53(5) 3_675 . ?
S11 Ga2 S3 112.53(5) 10 . ?
S11 Ga2 S10 103.40(5) 3_675 . ?
S11 Ga2 S10 103.40(5) 10 . ?
S3 Ga2 S10 108.36(8) . . ?
S11 Ga2 Rb1 59.86(4) 3_675 1_556 ?
S11 Ga2 Rb1 59.86(4) 10 1_556 ?
S3 Ga2 Rb1 155.68(5) . 1_556 ?
S10 Ga2 Rb1 95.96(7) . 1_556 ?
S11 Ga3 S4 107.38(5) . . ?
S11 Ga3 S8 108.58(6) . 5 ?
S4 Ga3 S8 118.96(6) . 5 ?
S11 Ga3 S7 109.17(4) . . ?
S4 Ga3 S7 106.19(5) . . ?
S8 Ga3 S7 106.27(4) 5 . ?
S2 Ga4 S4 124.10(5) . . ?
S2 Ga4 S5 109.96(4) . . ?
S4 Ga4 S5 103.32(4) . . ?
S2 Ga4 S7 107.93(5) . 8_654 ?
S4 Ga4 S7 106.96(4) . 8_654 ?
S5 Ga4 S7 102.51(5) . 8_654 ?
S3 Ga5 S3 115.15(4) 3_675 . ?
S3 Ga5 S3 115.15(4) 3_675 2_765 ?
S3 Ga5 S3 115.15(4) . 2_765 ?
S3 Ga5 S10 102.92(6) 3_675 4_774 ?
S3 Ga5 S10 102.92(6) . 4_774 ?
S3 Ga5 S10 102.92(6) 2_765 4_774 ?
S3 Ga5 Rb1 59.380(3) 3_675 5_565 ?
S3 Ga5 Rb1 59.380(3) . 5_565 ?
S3 Ga5 Rb1 160.65(7) 2_765 5_565 ?
S10 Ga5 Rb1 96.438(17) 4_774 5_565 ?
S3 Ga5 Rb1 160.65(7) 3_675 6_655 ?
S3 Ga5 Rb1 59.380(3) . 6_655 ?
S3 Ga5 Rb1 59.380(3) 2_765 6_655 ?
S10 Ga5 Rb1 96.438(17) 4_774 6_655 ?
Rb1 Ga5 Rb1 118.760(7) 5_565 6_655 ?
S3 Ga5 Rb1 59.380(3) 3_675 4_775 ?
S3 Ga5 Rb1 160.65(7) . 4_775 ?
S3 Ga5 Rb1 59.380(3) 2_765 4_775 ?
S10 Ga5 Rb1 96.438(17) 4_774 4_775 ?
Rb1 Ga5 Rb1 118.760(7) 5_565 4_775 ?
Rb1 Ga5 Rb1 118.760(6) 6_655 4_775 ?
S2 Ga6 S1 115.12(6) . 2_765 ?
S2 Ga6 S9 107.08(5) . 9_554 ?
S1 Ga6 S9 113.59(6) 2_765 9_554 ?
S2 Ga6 S5 106.46(4) . 3_665 ?
S1 Ga6 S5 109.14(5) 2_765 3_665 ?
S9 Ga6 S5 104.74(5) 9_554 3_665 ?
Ga6 S1 Ga6 111.83(8) 10 3_675 ?
Ga6 S1 Li1 107.40(11) 10 . ?
Ga6 S1 Li1 107.40(11) 3_675 . ?
Ga6 S1 Li2 110.3(3) 10 . ?
Ga6 S1 Li2 110.3(3) 3_675 . ?
Li1 S1 Li2 109.5(6) . . ?
Ga4 S2 Ga6 103.30(5) . . ?
Ga4 S2 Rb2 121.80(5) . . ?
Ga6 S2 Rb2 125.41(5) . . ?
Ga4 S2 Ba2 94.20(5) . 7_664 ?
Ga6 S2 Ba2 91.62(5) . 7_664 ?
Rb2 S2 Ba2 112.22(3) . 7_664 ?
Ga4 S2 Rb2 94.20(5) . 7_664 ?
Ga6 S2 Rb2 91.62(5) . 7_664 ?
Rb2 S2 Rb2 112.22(3) . 7_664 ?
Ba2 S2 Rb2 0.0 7_664 7_664 ?
Ga5 S3 Ga2 105.18(8) . . ?
Ga5 S3 Li2B 135.0(6) . . ?
Ga2 S3 Li2B 119.8(6) . . ?
Ga5 S3 Ba1 88.27(2) . 5_565 ?
Ga2 S3 Ba1 90.56(3) . 5_565 ?
Li2B S3 Ba1 91.14(3) . 5_565 ?
Ga5 S3 Rb1 88.27(2) . 5_565 ?
Ga2 S3 Rb1 90.56(3) . 5_565 ?
Li2B S3 Rb1 91.14(3) . 5_565 ?
Ba1 S3 Rb1 0.000(8) 5_565 5_565 ?
Ga5 S3 Ba1 88.27(2) . 6_655 ?
Ga2 S3 Ba1 90.56(3) . 6_655 ?
Li2B S3 Ba1 91.14(3) . 6_655 ?
Ba1 S3 Ba1 176.54(5) 5_565 6_655 ?
Rb1 S3 Ba1 176.54(5) 5_565 6_655 ?
Ga5 S3 Rb1 88.27(2) . 6_655 ?
Ga2 S3 Rb1 90.56(3) . 6_655 ?
Li2B S3 Rb1 91.14(3) . 6_655 ?
Ba1 S3 Rb1 176.54(5) 5_565 6_655 ?
Rb1 S3 Rb1 176.54(5) 5_565 6_655 ?
Ba1 S3 Rb1 0.0 6_655 6_655 ?
Ga4 S4 Ga3 109.14(5) . . ?
Ga4 S4 Li2 104.4(5) . 2_765 ?
Ga3 S4 Li2 104.2(6) . 2_765 ?
Ga4 S4 Li2B 123.4(5) . 2_765 ?
Ga3 S4 Li2B 120.6(5) . 2_765 ?
Li2 S4 Li2B 41.0(7) 2_765 2_765 ?
Ga4 S4 Rb1 102.23(4) . 6_655 ?
Ga3 S4 Rb1 96.02(4) . 6_655 ?
Li2 S4 Rb1 138.8(5) 2_765 6_655 ?
Li2B S4 Rb1 97.9(5) 2_765 6_655 ?
Ga4 S4 Ba1 102.23(4) . 6_655 ?
Ga3 S4 Ba1 96.02(4) . 6_655 ?
Li2 S4 Ba1 138.8(5) 2_765 6_655 ?
Li2B S4 Ba1 97.9(5) 2_765 6_655 ?
Rb1 S4 Ba1 0.000(9) 6_655 6_655 ?
Ga4 S5 Ga1 105.55(5) . . ?
Ga4 S5 Ga6 111.22(4) . 2_655 ?
Ga1 S5 Ga6 108.47(5) . 2_655 ?
Ga4 S5 Rb1 88.93(3) . 6_655 ?
Ga1 S5 Rb1 88.90(3) . 6_655 ?
Ga6 S5 Rb1 147.61(4) 2_655 6_655 ?
Ga1 S6 Ga1 106.25(7) 5_564 9_564 ?
Ga1 S6 Li2 104.2(3) 5_564 . ?
Ga1 S6 Li2 104.2(3) 9_564 . ?
Ga1 S6 Li2B 122.92(18) 5_564 . ?
Ga1 S6 Li2B 122.92(18) 9_564 . ?
Li2 S6 Li2B 40.8(8) . . ?
Ga1 S6 Rb1 99.75(5) 5_564 . ?
Ga1 S6 Rb1 99.75(5) 9_564 . ?
Li2 S6 Rb1 139.5(5) . . ?
Li2B S6 Rb1 98.7(6) . . ?
Ga3 S7 Ga1 108.63(5) . . ?
Ga3 S7 Ga4 111.14(5) . 8_655 ?
Ga1 S7 Ga4 106.49(5) . 8_655 ?
Ga3 S7 Rb2 146.13(5) . . ?
Ga1 S7 Rb2 88.82(3) . . ?
Ga4 S7 Rb2 90.17(3) 8_655 . ?
Ga3 S8 Ga3 105.83(7) 6_554 7_674 ?
Ga3 S8 Li1 106.43(16) 6_554 4_674 ?
Ga3 S8 Li1 106.43(16) 7_674 4_674 ?
Ga3 S8 Ba1 91.84(5) 6_554 4_675 ?
Ga3 S8 Ba1 91.83(5) 7_674 4_675 ?
Li1 S8 Ba1 149.0(3) 4_674 4_675 ?
Ga3 S8 Rb1 91.84(5) 6_554 4_675 ?
Ga3 S8 Rb1 91.83(5) 7_674 4_675 ?
Li1 S8 Rb1 149.0(3) 4_674 4_675 ?
Ba1 S8 Rb1 0.000(12) 4_675 4_675 ?
Ga1 S9 Ga6 103.85(5) 3_665 9 ?
Ga1 S9 Li1 104.3(2) 3_665 2_765 ?
Ga6 S9 Li1 105.3(3) 9 2_765 ?
Ga1 S9 Rb2 95.50(3) 3_665 . ?
Ga6 S9 Rb2 94.42(4) 9 . ?
Li1 S9 Rb2 147.43(19) 2_765 . ?
Ga2 S10 Ga2 108.30(7) 3_675 . ?
Ga2 S10 Ga2 108.30(7) 3_675 2_765 ?
Ga2 S10 Ga2 108.30(7) . 2_765 ?
Ga2 S10 Ga5 110.62(7) 3_675 4_775 ?
Ga2 S10 Ga5 110.62(7) . 4_775 ?
Ga2 S10 Ga5 110.62(7) 2_765 4_775 ?
Ga2 S11 Ga3 101.56(6) 2_765 . ?
Ga2 S11 Li2B 135.8(4) 2_765 6_655 ?
Ga3 S11 Li2B 122.6(4) . 6_655 ?
Ga2 S11 Rb1 87.91(4) 2_765 2_766 ?
Ga3 S11 Rb1 90.59(4) . 2_766 ?
Li2B S11 Rb1 91.5(5) 6_655 2_766 ?
Ga2 S11 Ba1 87.91(4) 2_765 2_766 ?
Ga3 S11 Ba1 90.59(4) . 2_766 ?
Li2B S11 Ba1 91.5(5) 6_655 2_766 ?
Rb1 S11 Ba1 0.000(18) 2_766 2_766 ?
Ga2 S11 Ba1 88.06(5) 2_765 6_655 ?
Ga3 S11 Ba1 88.94(5) . 6_655 ?
Li2B S11 Ba1 92.2(5) 6_655 6_655 ?
Rb1 S11 Ba1 175.77(4) 2_766 6_655 ?
Ba1 S11 Ba1 175.77(4) 2_766 6_655 ?
Ga2 S11 Rb1 88.06(5) 2_765 6_655 ?
Ga3 S11 Rb1 88.94(5) . 6_655 ?
Li2B S11 Rb1 92.2(5) 6_655 6_655 ?
Rb1 S11 Rb1 175.77(4) 2_766 6_655 ?
Ba1 S11 Rb1 175.77(4) 2_766 6_655 ?
Ba1 S11 Rb1 0.000(12) 6_655 6_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.094
