#------------------------------------------------------------------------------
#$Date: 2021-12-07 06:04:09 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565090.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_1565090
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         K2Ba3Li6Ga28S49
_chemical_formula_sum            'Ba3 Ga28 K2 Li6 S49'
_chemical_formula_weight         4054.96
_chemical_melting_point          ?
_chemical_name_common            K2Ba3Li6Ga28S49
_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                   19.2135(3)
_cell_length_b                   19.2135(3)
_cell_length_c                   12.0481(2)
_cell_measurement_reflns_used    15393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5110
_cell_measurement_theta_min      2.1510
_cell_volume                     3851.79(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27621
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    12.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_coef       0.000283(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0161
_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)+(0.0128P)²+1.8898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0337
_reflns_number_gt                2411
_reflns_number_total             2525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1mh01434j2.cif
_cod_data_source_block           K2Ba3Li6Ga28S49
_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 '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 '_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_cell_volume        3851.78(11)
_cod_original_sg_symbol_H-M      P63cm
_cod_database_code               1565090
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
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 . . .
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'
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 ?
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 ?
