#------------------------------------------------------------------------------
#$Date: 2017-07-04 06:21:47 +0300 (Tue, 04 Jul 2017) $
#$Revision: 198355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002826.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_4002826
loop_
_publ_author_name
'Li, Yan-Yan'
'Liu, Peng-Fei'
'Wu, Li-Ming'
_publ_section_title
;
 Ba6Zn7Ga2S16: A Wide Band Gap Sulfide with Phase-Matchable Infrared NLO
 Properties
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5259
_journal_paper_doi               10.1021/acs.chemmater.7b01321
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'Ba6 Ga2 S16 Zn7'
_chemical_formula_weight         1934.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.7723(4)
_cell_length_b                   9.7723(4)
_cell_length_c                   27.006(2)
_cell_measurement_reflns_used    2826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4507
_cell_measurement_theta_min      2.2625
_cell_volume                     2233.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 27.45
_diffrn_measured_fraction_theta_max 27.45
_diffrn_measurement_device_type  graphite
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6529
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    16.203
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7236
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.00102(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0009P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                2046
_reflns_number_total             2286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01321_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4002826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Ba1 Ba 0.35464(6) 0.08476(6) 0.244963(18) 0.01639(14) Uani 1 1 d .
Ba2 Ba 0.43443(7) 0.40462(7) 0.114519(17) 0.01791(15) Uani 1 1 d .
Zn1 Zn 0.30791(12) 0.43654(13) 0.31272(4) 0.0118(2) Uani 1 1 d .
Zn2 Zn 0.03025(12) 0.21892(12) 0.04426(4) 0.0116(2) Uani 1 1 d .
Zn3 Zn 0.0000 0.0000 0.3589(3) 0.0194(14) Uani 0.79(2) 3 d SP
Zn3' Zn 0.0000 0.0000 0.3350(9) 0.014(4) Uiso 0.20(2) 3 d SP
Ga1 Ga 0.0000 0.0000 0.53637(7) 0.0114(4) Uani 1 3 d S
Ga2 Ga 0.0000 0.0000 0.15744(7) 0.0108(4) Uani 1 3 d S
S1 S 0.4432(2) 0.1379(2) 0.01614(8) 0.0142(4) Uani 1 1 d .
S2 S 0.3337(3) 0.4409(3) 0.22775(10) 0.0151(5) Uani 1 1 d .
S3 S 0.25552(19) 0.1958(2) 0.34590(7) 0.0099(4) Uani 1 1 d .
S4 S 0.2270(3) 0.0136(3) 0.12880(10) 0.0169(6) Uani 1 1 d .
S5 S 0.0000 0.0000 -0.00003(12) 0.0123(6) Uani 1 3 d S
S6 S 0.0000 0.0000 0.45298(16) 0.0132(8) Uani 1 3 d S
S7 S 0.0000 0.0000 0.23937(17) 0.0134(9) Uani 1 3 d S
S8 S 0.0000 0.0000 0.8464(2) 0.0126(5) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
S7 Ba1 S3 69.81(8) . .
S7 Ba1 S8 131.33(8) . 4_554
S3 Ba1 S8 121.40(7) . 4_554
S7 Ba1 S4 69.48(9) . .
S3 Ba1 S4 135.89(5) . .
S8 Ba1 S4 76.21(9) 4_554 .
S7 Ba1 S2 136.60(5) . 2_655
S3 Ba1 S2 130.98(6) . 2_655
S8 Ba1 S2 75.56(4) 4_554 2_655
S4 Ba1 S2 91.05(7) . 2_655
S7 Ba1 S1 102.63(8) . 6
S3 Ba1 S1 65.56(4) . 6
S8 Ba1 S1 125.57(7) 4_554 6
S4 Ba1 S1 140.61(6) . 6
S2 Ba1 S1 67.97(5) 2_655 6
S7 Ba1 S2 70.56(4) . 3
S3 Ba1 S2 110.17(5) . 3
S8 Ba1 S2 128.11(7) 4_554 3
S4 Ba1 S2 70.77(6) . 3
S2 Ba1 S2 66.40(8) 2_655 3
S1 Ba1 S2 70.32(5) 6 3
S7 Ba1 S2 70.21(4) . .
S3 Ba1 S2 67.51(5) . .
S8 Ba1 S2 72.49(4) 4_554 .
S4 Ba1 S2 83.33(7) . .
S2 Ba1 S2 147.99(7) 2_655 .
S1 Ba1 S2 131.82(6) 6 .
S2 Ba1 S2 138.51(6) 3 .
S7 Ba1 Zn2 104.01(8) . 5
S3 Ba1 Zn2 38.82(3) . 5
S8 Ba1 Zn2 109.84(9) 4_554 5
S4 Ba1 Zn2 173.36(5) . 5
S2 Ba1 Zn2 93.12(5) 2_655 5
S1 Ba1 Zn2 37.96(3) 6 5
S2 Ba1 Zn2 106.27(5) 3 5
S2 Ba1 Zn2 95.78(5) . 5
S7 Ba1 S5 130.39(7) . 4
S3 Ba1 S5 61.48(4) . 4
S8 Ba1 S5 72.78(9) 4_554 4
S4 Ba1 S5 148.60(6) . 4
S2 Ba1 S5 86.03(5) 2_655 4
S1 Ba1 S5 65.88(4) 6 4
S2 Ba1 S5 134.51(5) 3 4
S2 Ba1 S5 82.80(4) . 4
Zn2 Ba1 S5 37.12(4) 5 4
S7 Ba1 Zn1 75.49(5) . 3
S3 Ba1 Zn1 79.29(4) . 3
S8 Ba1 Zn1 148.84(2) 4_554 3
S4 Ba1 Zn1 105.99(5) . 3
S2 Ba1 Zn1 73.34(4) 2_655 3
S1 Ba1 Zn1 37.41(3) 6 3
S2 Ba1 Zn1 36.20(5) 3 3
S2 Ba1 Zn1 138.48(4) . 3
Zn2 Ba1 Zn1 70.37(3) 5 3
S5 Ba1 Zn1 103.06(4) 4 3
S7 Ba1 Ga2 34.26(9) . .
S3 Ba1 Ga2 101.31(4) . .
S8 Ba1 Ga2 103.13(8) 4_554 .
S4 Ba1 Ga2 35.61(5) . .
S2 Ba1 Ga2 120.23(5) 2_655 .
S1 Ba1 Ga2 129.76(4) 6 .
S2 Ba1 Ga2 70.18(4) 3 .
S2 Ba1 Ga2 69.94(4) . .
Zn2 Ba1 Ga2 138.04(3) 5 .
S5 Ba1 Ga2 152.152(18) 4 .
Zn1 Ba1 Ga2 94.05(2) 3 .
S6 Ba2 S3 70.50(8) 7_554 9_554
S6 Ba2 S8 133.59(9) 7_554 4_554
S3 Ba2 S8 152.49(9) 9_554 4_554
S6 Ba2 S2 69.00(9) 7_554 .
S3 Ba2 S2 128.66(6) 9_554 .
S8 Ba2 S2 78.19(10) 4_554 .
S6 Ba2 S4 131.55(5) 7_554 .
S3 Ba2 S4 95.72(5) 9_554 .
S8 Ba2 S4 77.21(4) 4_554 .
S2 Ba2 S4 88.43(7) . .
S6 Ba2 S1 98.35(7) 7_554 3_665
S3 Ba2 S1 65.90(5) 9_554 3_665
S8 Ba2 S1 93.84(8) 4_554 3_665
S2 Ba2 S1 149.81(5) . 3_665
S4 Ba2 S1 118.48(6) . 3_665
S6 Ba2 S4 73.26(4) 7_554 3_665
S3 Ba2 S4 108.17(5) 9_554 3_665
S8 Ba2 S4 74.22(4) 4_554 3_665
S2 Ba2 S4 88.87(7) . 3_665
S4 Ba2 S4 151.24(7) . 3_665
S1 Ba2 S4 60.98(5) 3_665 3_665
S6 Ba2 Zn1 102.20(8) 7_554 9_554
S3 Ba2 Zn1 38.49(4) 9_554 9_554
S8 Ba2 Zn1 114.33(9) 4_554 9_554
S2 Ba2 Zn1 166.95(5) . 9_554
S4 Ba2 Zn1 90.84(5) . 9_554
S1 Ba2 Zn1 38.05(3) 3_665 9_554
S4 Ba2 Zn1 97.92(5) 3_665 9_554
S6 Ba2 Zn2 75.31(4) 7_554 .
S3 Ba2 Zn2 36.60(3) 9_554 .
S8 Ba2 Zn2 145.45(3) 4_554 .
S2 Ba2 Zn2 102.35(5) . .
S4 Ba2 Zn2 68.31(4) . .
S1 Ba2 Zn2 100.47(4) 3_665 .
S4 Ba2 Zn2 139.98(5) 3_665 .
Zn1 Ba2 Zn2 65.40(3) 9_554 .
S6 Ba2 Zn3 39.63(13) 7_554 7_554
S3 Ba2 Zn3 35.11(9) 9_554 7_554
S8 Ba2 Zn3 154.18(3) 4_554 7_554
S2 Ba2 Zn3 107.96(11) . 7_554
S4 Ba2 Zn3 127.10(6) . 7_554
S1 Ba2 Zn3 68.00(8) 3_665 7_554
S4 Ba2 Zn3 80.77(5) 3_665 7_554
Zn1 Ba2 Zn3 62.58(11) 9_554 7_554
Zn2 Ba2 Zn3 59.21(3) . 7_554
S6 Ba2 Ba1 85.42(7) 7_554 3_665
S3 Ba2 Ba1 151.23(4) 9_554 3_665
S8 Ba2 Ba1 48.17(6) 4_554 3_665
S2 Ba2 Ba1 49.57(4) . 3_665
S4 Ba2 Ba1 112.29(5) . 3_665
S1 Ba2 Ba1 103.83(3) 3_665 3_665
S4 Ba2 Ba1 47.75(4) 3_665 3_665
Zn1 Ba2 Ba1 141.53(2) 9_554 3_665
Zn2 Ba2 Ba1 150.86(2) . 3_665
Zn3 Ba2 Ba1 116.46(8) 7_554 3_665
S6 Ba2 Ba1 120.60(8) 7_554 .
S3 Ba2 Ba1 140.57(3) 9_554 .
S8 Ba2 Ba1 46.98(6) 4_554 .
S2 Ba2 Ba1 52.45(4) . .
S4 Ba2 Ba1 47.16(5) . .
S1 Ba2 Ba1 137.15(3) 3_665 .
S4 Ba2 Ba1 111.25(4) 3_665 .
Zn1 Ba2 Ba1 133.12(2) 9_554 .
Zn2 Ba2 Ba1 105.81(2) . .
Zn3 Ba2 Ba1 154.79(7) 7_554 .
Ba1 Ba2 Ba1 65.576(15) 3_665 .
S1 Zn1 S2 111.53(9) 5 .
S1 Zn1 S3 109.90(7) 5 .
S2 Zn1 S3 111.66(9) . .
S1 Zn1 S1 100.45(10) 5 4_455
S2 Zn1 S1 120.59(9) . 4_455
S3 Zn1 S1 101.73(7) . 4_455
S1 Zn1 Ba2 73.23(6) 5 5
S2 Zn1 Ba2 170.24(8) . 5
S3 Zn1 Ba2 58.64(5) . 5
S1 Zn1 Ba2 65.31(5) 4_455 5
S1 Zn1 Ba1 152.68(6) 5 2
S2 Zn1 Ba1 66.86(6) . 2
S3 Zn1 Ba1 95.02(5) . 2
S1 Zn1 Ba1 62.41(5) 4_455 2
Ba2 Zn1 Ba1 113.11(3) 5 2
S1 Zn2 S4 100.05(9) 2 2
S1 Zn2 S3 102.09(8) 2 9_554
S4 Zn2 S3 118.81(9) 2 9_554
S1 Zn2 S5 112.16(8) 2 .
S4 Zn2 S5 123.04(10) 2 .
S3 Zn2 S5 99.24(7) 9_554 .
S1 Zn2 Ba1 65.23(6) 2 9_554
S4 Zn2 Ba1 163.59(8) 2 9_554
S3 Zn2 Ba1 60.95(5) 9_554 9_554
S5 Zn2 Ba1 71.49(7) . 9_554
S1 Zn2 Ba2 136.42(6) 2 .
S4 Zn2 Ba2 70.46(7) 2 .
S3 Zn2 Ba2 54.47(5) 9_554 .
S5 Zn2 Ba2 107.99(4) . .
Ba1 Zn2 Ba2 114.49(3) 9_554 .
Zn3' Zn3 S3 81.2(2) . .
Zn3' Zn3 S3 81.2(2) . 3
S3 Zn3 S3 117.69(12) . 3
Zn3' Zn3 S3 81.2(2) . 2
S3 Zn3 S3 117.69(12) . 2
S3 Zn3 S3 117.69(12) 3 2
Zn3' Zn3 S6 180.000(5) . .
S3 Zn3 S6 98.8(2) . .
S3 Zn3 S6 98.8(2) 3 .
S3 Zn3 S6 98.8(2) 2 .
Zn3' Zn3 Ba2 127.13(10) . 4_445
S3 Zn3 Ba2 96.46(13) . 4_445
S3 Zn3 Ba2 53.18(12) 3 4_445
S3 Zn3 Ba2 139.9(2) 2 4_445
S6 Zn3 Ba2 52.87(10) . 4_445
Zn3' Zn3 Ba2 127.13(11) . 5
S3 Zn3 Ba2 53.18(12) . 5
S3 Zn3 Ba2 139.9(2) 3 5
S3 Zn3 Ba2 96.46(13) 2 5
S6 Zn3 Ba2 52.87(10) . 5
Ba2 Zn3 Ba2 87.33(15) 4_445 5
Zn3' Zn3 Ba2 127.13(10) . 6_455
S3 Zn3 Ba2 139.9(2) . 6_455
S3 Zn3 Ba2 96.46(13) 3 6_455
S3 Zn3 Ba2 53.18(13) 2 6_455
S6 Zn3 Ba2 52.87(10) . 6_455
Ba2 Zn3 Ba2 87.33(15) 4_445 6_455
Ba2 Zn3 Ba2 87.33(15) 5 6_455
Zn3 Zn3' S3 82.6(6) . .
Zn3 Zn3' S3 82.6(6) . 3
S3 Zn3' S3 118.4(3) . 3
Zn3 Zn3' S3 82.6(6) . 2
S3 Zn3' S3 118.4(3) . 2
S3 Zn3' S3 118.4(3) 3 2
Zn3 Zn3' S7 180.000(2) . .
S3 Zn3' S7 97.4(6) . .
S3 Zn3' S7 97.4(6) 3 .
S3 Zn3' S7 97.4(6) 2 .
Zn3 Zn3' Ba1 127.8(3) . 3
S3 Zn3' Ba1 141.5(7) . 3
S3 Zn3' Ba1 55.1(3) 3 3
S3 Zn3' Ba1 91.5(4) 2 3
S7 Zn3' Ba1 52.2(3) . 3
Zn3 Zn3' Ba1 127.8(3) . .
S3 Zn3' Ba1 55.1(3) . .
S3 Zn3' Ba1 91.5(4) 3 .
S3 Zn3' Ba1 141.5(7) 2 .
S7 Zn3' Ba1 52.2(3) . .
Ba1 Zn3' Ba1 86.4(4) 3 .
Zn3 Zn3' Ba1 127.8(3) . 2
S3 Zn3' Ba1 91.5(4) . 2
S3 Zn3' Ba1 141.5(7) 3 2
S3 Zn3' Ba1 55.1(3) 2 2
S7 Zn3' Ba1 52.2(3) . 2
Ba1 Zn3' Ba1 86.4(4) 3 2
Ba1 Zn3' Ba1 86.4(4) . 2
S6 Ga1 S2 106.81(8) . 4_445
S6 Ga1 S2 106.81(8) . 5
S2 Ga1 S2 111.99(7) 4_445 5
S6 Ga1 S2 106.81(8) . 6_455
S2 Ga1 S2 111.99(7) 4_445 6_455
S2 Ga1 S2 111.99(7) 5 6_455
S7 Ga2 S4 109.74(7) . 3
S7 Ga2 S4 109.74(7) . .
S4 Ga2 S4 109.20(8) 3 .
S7 Ga2 S4 109.74(7) . 2
S4 Ga2 S4 109.20(8) 3 2
S4 Ga2 S4 109.20(8) . 2
S7 Ga2 Ba1 52.98(2) . .
S4 Ga2 Ba1 133.47(7) 3 .
S4 Ga2 Ba1 57.56(7) . .
S4 Ga2 Ba1 117.29(7) 2 .
S7 Ga2 Ba1 52.98(2) . 2
S4 Ga2 Ba1 117.29(7) 3 2
S4 Ga2 Ba1 133.47(7) . 2
S4 Ga2 Ba1 57.56(7) 2 2
Ba1 Ga2 Ba1 87.50(3) . 2
S7 Ga2 Ba1 52.98(2) . 3
S4 Ga2 Ba1 57.56(7) 3 3
S4 Ga2 Ba1 117.29(7) . 3
S4 Ga2 Ba1 133.47(7) 2 3
Ba1 Ga2 Ba1 87.50(3) . 3
Ba1 Ga2 Ba1 87.50(3) 2 3
Zn1 S1 Zn2 111.16(8) 9_554 3
Zn1 S1 Zn1 105.59(9) 9_554 7_544
Zn2 S1 Zn1 134.93(8) 3 7_544
Zn1 S1 Ba1 86.81(6) 9_554 8_544
Zn2 S1 Ba1 76.81(6) 3 8_544
Zn1 S1 Ba1 80.17(6) 7_544 8_544
Zn1 S1 Ba2 140.73(8) 9_554 2_655
Zn2 S1 Ba2 90.26(6) 3 2_655
Zn1 S1 Ba2 76.64(5) 7_544 2_655
Ba1 S1 Ba2 131.16(5) 8_544 2_655
Zn1 S2 Ga1 104.65(11) . 7_554
Zn1 S2 Ba2 163.72(11) . .
Ga1 S2 Ba2 88.72(9) 7_554 .
Zn1 S2 Ba1 87.51(8) . 3_665
Ga1 S2 Ba1 91.36(7) 7_554 3_665
Ba2 S2 Ba1 82.85(6) . 3_665
Zn1 S2 Ba1 76.94(7) . 2
Ga1 S2 Ba1 86.36(7) 7_554 2
Ba2 S2 Ba1 113.78(7) . 2
Ba1 S2 Ba1 163.13(9) 3_665 2
Zn1 S2 Ba1 84.99(8) . .
Ga1 S2 Ba1 170.20(11) 7_554 .
Ba2 S2 Ba1 81.48(5) . .
Ba1 S2 Ba1 87.24(6) 3_665 .
Ba1 S2 Ba1 97.74(6) 2 .
Zn3' S3 Zn3 16.2(4) . .
Zn3' S3 Zn1 113.2(3) . .
Zn3 S3 Zn1 120.11(11) . .
Zn3' S3 Zn2 121.9(2) . 5
Zn3 S3 Zn2 115.01(13) . 5
Zn1 S3 Zn2 124.39(8) . 5
Zn3' S3 Ba2 105.9(6) . 5
Zn3 S3 Ba2 91.7(2) . 5
Zn1 S3 Ba2 82.87(6) . 5
Zn2 S3 Ba2 88.93(6) 5 5
Zn3' S3 Ba1 89.7(5) . .
Zn3 S3 Ba1 103.4(2) . .
Zn1 S3 Ba1 93.61(6) . .
Zn2 S3 Ba1 80.23(6) 5 .
Ba2 S3 Ba1 164.07(6) 5 .
Ga2 S4 Zn2 105.05(11) . 3
Ga2 S4 Ba1 86.83(9) . .
Zn2 S4 Ba1 168.12(11) 3 .
Ga2 S4 Ba2 97.01(8) . .
Zn2 S4 Ba2 92.72(9) 3 .
Ba1 S4 Ba2 85.40(6) . .
Ga2 S4 Ba2 166.48(11) . 2_655
Zn2 S4 Ba2 88.15(8) 3 2_655
Ba1 S4 Ba2 80.01(5) . 2_655
Ba2 S4 Ba2 85.09(6) . 2_655
Zn2 S5 Zn2 96.15(10) . 3
Zn2 S5 Zn2 96.15(10) . 2
Zn2 S5 Zn2 96.15(10) 3 2
Zn2 S5 Ba1 71.39(4) . 9_554
Zn2 S5 Ba1 128.40(4) 3 9_554
Zn2 S5 Ba1 134.07(4) 2 9_554
Zn2 S5 Ba1 128.40(4) . 7_444
Zn2 S5 Ba1 134.07(4) 3 7_444
Zn2 S5 Ba1 71.39(4) 2 7_444
Ba1 S5 Ba1 82.35(6) 9_554 7_444
Zn2 S5 Ba1 134.07(4) . 8_544
Zn2 S5 Ba1 71.39(4) 3 8_544
Zn2 S5 Ba1 128.40(4) 2 8_544
Ba1 S5 Ba1 82.35(6) 9_554 8_544
Ba1 S5 Ba1 82.35(6) 7_444 8_544
Ga1 S6 Zn3 180.000(1) . .
Ga1 S6 Ba2 92.50(8) . 4_445
Zn3 S6 Ba2 87.50(8) . 4_445
Ga1 S6 Ba2 92.50(8) . 5
Zn3 S6 Ba2 87.50(8) . 5
Ba2 S6 Ba2 119.812(12) 4_445 5
Ga1 S6 Ba2 92.50(8) . 6_455
Zn3 S6 Ba2 87.50(8) . 6_455
Ba2 S6 Ba2 119.812(12) 4_445 6_455
Ba2 S6 Ba2 119.810(12) 5 6_455
Ga2 S7 Zn3' 180.000(2) . .
Ga2 S7 Ba1 92.76(8) . 3
Zn3' S7 Ba1 87.24(8) . 3
Ga2 S7 Ba1 92.76(8) . .
Zn3' S7 Ba1 87.24(8) . .
Ba1 S7 Ba1 119.771(14) 3 .
Ga2 S7 Ba1 92.76(8) . 2
Zn3' S7 Ba1 87.24(8) . 2
Ba1 S7 Ba1 119.771(14) 3 2
Ba1 S7 Ba1 119.771(14) . 2
Ba2 S8 Ba2 92.82(12) 7_445 9
Ba2 S8 Ba2 92.82(12) 7_445 8_545
Ba2 S8 Ba2 92.82(12) 9 8_545
Ba2 S8 Ba1 85.356(16) 7_445 9
Ba2 S8 Ba1 87.670(16) 9 9
Ba2 S8 Ba1 178.13(10) 8_545 9
Ba2 S8 Ba1 87.670(16) 7_445 7_445
Ba2 S8 Ba1 178.13(10) 9 7_445
Ba2 S8 Ba1 85.354(16) 8_545 7_445
Ba1 S8 Ba1 94.17(12) 9 7_445
Ba2 S8 Ba1 178.13(10) 7_445 8_545
Ba2 S8 Ba1 85.354(16) 9 8_545
Ba2 S8 Ba1 87.669(15) 8_545 8_545
Ba1 S8 Ba1 94.17(12) 9 8_545
Ba1 S8 Ba1 94.17(12) 7_445 8_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S7 3.1383(6) .
Ba1 S3 3.2554(19) .
Ba1 S8 3.301(3) 4_554
Ba1 S4 3.319(3) .
Ba1 S2 3.387(2) 2_655
Ba1 S1 3.422(2) 6
Ba1 S2 3.591(2) 3
Ba1 S2 3.617(3) .
Ba1 Zn2 3.6697(14) 5
Ba1 S5 3.672(2) 4
Ba1 Zn1 3.8047(12) 3
Ba1 Ga2 3.9259(13) .
Ba2 S6 3.1753(6) 7_554
Ba2 S3 3.1866(19) 9_554
Ba2 S8 3.212(3) 4_554
Ba2 S2 3.285(3) .
Ba2 S4 3.333(3) .
Ba2 S1 3.4582(19) 3_665
Ba2 S4 3.544(3) 3_665
Ba2 Zn1 3.7031(14) 9_554
Ba2 Zn2 3.9149(12) .
Ba2 Zn3 3.979(5) 7_554
Ba2 Ba1 4.4154(8) 3_665
Zn1 S1 2.298(2) 5
Zn1 S2 2.307(3) .
Zn1 S3 2.323(2) .
Zn1 S1 2.346(2) 4_455
Zn1 Ba2 3.7031(14) 5
Zn1 Ba1 3.8047(12) 2
Zn2 S1 2.319(2) 2
Zn2 S4 2.319(3) 2
Zn2 S3 2.3345(19) 9_554
Zn2 S5 2.337(2) .
Zn2 Ba1 3.6697(14) 9_554
Zn3 Zn3' 0.646(17) .
Zn3 S3 2.290(2) .
Zn3 S3 2.290(2) 3
Zn3 S3 2.290(2) 2
Zn3 S6 2.540(10) .
Zn3 Ba2 3.979(5) 4_445
Zn3 Ba2 3.979(5) 5
Zn3 Ba2 3.979(5) 6_455
Zn3' S3 2.281(4) .
Zn3' S3 2.281(4) 3
Zn3' S3 2.281(4) 2
Zn3' S7 2.58(3) .
Zn3' Ba1 3.967(16) 3
Zn3' Ba1 3.967(16) 2
Ga1 S6 2.252(5) .
Ga1 S2 2.307(3) 4_445
Ga1 S2 2.307(3) 5
Ga1 S2 2.307(3) 6_455
Ga2 S7 2.213(5) .
Ga2 S4 2.289(3) 3
Ga2 S4 2.289(3) .
Ga2 S4 2.289(3) 2
Ga2 Ba1 3.9259(13) 2
Ga2 Ba1 3.9259(13) 3
S1 Zn1 2.298(2) 9_554
S1 Zn2 2.319(2) 3
S1 Zn1 2.346(2) 7_544
S1 Ba1 3.422(2) 8_544
S1 Ba2 3.4582(19) 2_655
S2 Ga1 2.307(3) 7_554
S2 Ba1 3.387(2) 3_665
S2 Ba1 3.591(2) 2
S3 Zn2 2.3345(19) 5
S3 Ba2 3.1867(19) 5
S4 Zn2 2.319(3) 3
S4 Ba2 3.544(3) 2_655
S5 Zn2 2.337(2) 3
S5 Zn2 2.337(2) 2
S5 Ba1 3.672(2) 9_554
S5 Ba1 3.672(2) 7_444
S5 Ba1 3.672(2) 8_544
S6 Ba2 3.1753(6) 4_445
S6 Ba2 3.1753(6) 5
S6 Ba2 3.1754(6) 6_455
S7 Ba1 3.1383(6) 3
S7 Ba1 3.1383(6) 2
S8 Ba2 3.212(3) 7_445
S8 Ba2 3.212(3) 9
S8 Ba2 3.212(3) 8_545
S8 Ba1 3.301(3) 9
S8 Ba1 3.301(3) 7_445
S8 Ba1 3.301(3) 8_545
