#------------------------------------------------------------------------------
#$Date: 2021-12-07 06:04:09 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565092.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_1565092
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         Rb2Ba3Li6Ga28S49
_chemical_formula_sum            'Ba3 Ga28 Li6 Rb2 S49'
_chemical_formula_weight         4147.70
_chemical_melting_point          ?
_chemical_name_common            Rb2Ba3Li6Ga28S49
_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                   19.2355(4)
_cell_length_b                   19.2355(4)
_cell_length_c                   12.0475(4)
_cell_measurement_reflns_used    12993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9260
_cell_measurement_theta_min      2.7230
_cell_volume                     3860.42(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 0.997
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27789
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    13.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42839
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_extinction_coef       0.000150(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0180
_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)+(0.0069P)²+7.9174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                2332
_reflns_number_total             2473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1mh01434j2.cif
_cod_data_source_block           Rb2Ba3Li6Ga28S49
_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_sg_symbol_H-M      P63cm
_cod_database_code               1565092
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
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 . . .
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'
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 ?
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 ?
