#------------------------------------------------------------------------------
#$Date: 2021-12-07 06:04:09 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565091
loop_
_publ_author_name
'Liu, Bin-Wen'
'Jiang, Xiao-Ming'
'Pei, Shao-Min'
'Chen, Wen-Fa'
'Yang, Long-Qi'
'Guo, Guo-Cong'
_publ_section_title
;
 Balanced infrared nonlinear optical performance achieved by modulating
 the covalency and ionicity distributions in the electron localization
 function map.
;
_journal_issue                   12
_journal_name_full               'Materials horizons'
_journal_page_first              3394
_journal_page_last               3398
_journal_paper_doi               10.1039/d1mh01434j
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         Cs2Ba3Li6Ga28S49
_chemical_formula_sum            'Ba3 Cs2 Ga28 Li6 S49'
_chemical_formula_weight         4242.58
_chemical_melting_point          ?
_chemical_name_common            Cs2Ba3Li6Ga28S49
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-06-17 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.3060(4)
_cell_length_b                   19.3060(4)
_cell_length_c                   12.0861(4)
_cell_measurement_reflns_used    10836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6100
_cell_measurement_theta_min      2.7140
_cell_volume                     3901.23(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27774
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    13.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.057
_refine_diff_density_max         3.022
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+14.1497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                2370
_reflns_number_total             2552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1mh01434j2.cif
_cod_data_source_block           Cs2Ba3Li6Ga28S49
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1565090--1565092.cif.
;
_cod_original_sg_symbol_H-M      P63cm
_cod_database_code               1565091
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'
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 . . .
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'
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 ?
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 ?
