# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_Ba8Zn4Ga2S15
_database_code_depnum_ccdc_archive 'CCDC 1922207'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba8 Ga2 S15 Zn4'
_chemical_formula_weight         1980.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.3276(12)
_cell_length_b                   9.0097(4)
_cell_length_c                   13.3315(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.520(5)
_cell_angle_gamma                90
_cell_volume                     1508.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3968
_cell_measurement_theta_min      2.6483
_cell_measurement_theta_max      27.4817

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.359
_exptl_crystal_F_000             1740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    16.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            11244
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             3275
_reflns_number_gt                3017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+3.7137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3275
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.83429(2) 0.07953(3) 0.02051(2) 0.01235(7) Uani 1 1 d . . . . .
Ba2 Ba 0.54567(2) 0.90629(3) 0.66568(2) 0.01465(7) Uani 1 1 d . . . . .
Ba3 Ba 0.77039(2) 0.07886(3) 0.33047(2) 0.01469(7) Uani 1 1 d . . . . .
Ba4 Ba 0.60076(2) 0.38754(3) 0.80504(2) 0.01405(7) Uani 1 1 d . . . . .
Zn1 Zn 0.55801(7) 0.90526(7) 0.08161(5) 0.03544(19) Uani 1 1 d . . . . .
Zn2 Zn 0.01613(5) 0.20061(6) 0.61305(4) 0.01171(12) Uani 1 1 d . . . . .
Ga Ga 0.78809(4) 0.68233(5) 0.90060(4) 0.00941(11) Uani 1 1 d . . . . .
S1 S 0.90374(11) 0.32425(13) 0.25224(9) 0.0170(3) Uani 1 1 d . . . . .
S2 S 0.61349(10) 0.13775(13) 0.04784(10) 0.0175(3) Uani 1 1 d . . . . .
S3 S 0.65474(10) 0.81267(13) 0.93580(9) 0.0144(2) Uani 1 1 d . . . . .
S4 S 0.90331(10) 0.86024(13) 0.21380(9) 0.0131(2) Uani 1 1 d . . . . .
S5 S 0.0000 0.0000 0.5000 0.0202(4) Uani 1 2 d S . P . .
S6 S 0.05753(10) 0.19432(13) 0.05466(9) 0.0142(2) Uani 1 1 d . . . . .
S7 S 0.81947(10) 0.46356(12) 0.99037(8) 0.0120(2) Uani 1 1 d . . . . .
S8 S 0.76494(10) 0.13602(13) 0.77728(9) 0.0143(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
Ba1 S6 3.0371(13) 1_655 ?
Ba1 S8 3.1024(11) 1_554 ?
Ba1 S2 3.1280(13) . ?
Ba1 S4 3.1314(11) 1_545 ?
Ba1 S6 3.1836(13) 3_655 ?
Ba1 S3 3.3131(12) 1_544 ?
Ba1 S7 3.4813(12) 1_554 ?
Ba1 S1 3.6539(13) . ?
Ba1 Ga 3.8838(6) 1_544 ?
Ba1 Ba4 4.2528(5) 4_665 ?
Ba1 Ba4 4.4345(5) 1_554 ?
Ba1 Ba2 4.4769(4) 2_645 ?
Ba2 S7 3.2131(12) 2_656 ?
Ba2 S4 3.2544(12) 4_576 ?
Ba2 S7 3.3491(13) 4_575 ?
Ba2 S6 3.3864(12) 2 ?
Ba2 S8 3.4054(13) 2_656 ?
Ba2 S8 3.4831(13) 1_565 ?
Ba2 S1 3.5017(13) 4_576 ?
Ba2 S3 3.5063(13) . ?
Ba2 Ga 3.6309(6) 2_656 ?
Ba2 Zn2 3.7997(6) 2_556 ?
Ba2 Ba3 4.2319(6) 3_666 ?
Ba2 Ba1 4.4769(4) 2_655 ?
Ba3 S7 3.1827(12) 2_646 ?
Ba3 S1 3.1866(13) 2_645 ?
Ba3 S5 3.2179(4) 1_655 ?
Ba3 S1 3.2207(13) . ?
Ba3 S4 3.3500(13) 2_645 ?
Ba3 S4 3.3583(12) 1_545 ?
Ba3 S3 3.6145(13) 2_646 ?
Ba3 Zn1 3.6689(8) 2_645 ?
Ba3 Zn2 3.6837(7) 3_656 ?
Ba3 S2 3.6859(14) . ?
Ba3 Zn1 3.8974(8) 1_545 ?
Ba3 Ba2 4.2319(6) 3_666 ?
Ba4 S1 3.1298(13) 4_566 ?
Ba4 S7 3.2028(12) . ?
Ba4 S8 3.2560(13) . ?
Ba4 S8 3.2761(12) 2_656 ?
Ba4 S6 3.2762(12) 4_666 ?
Ba4 S4 3.3807(13) 4_576 ?
Ba4 S5 3.4521(4) 2_556 ?
Ba4 Zn2 3.5654(6) 2_556 ?
Ba4 Ga 3.5756(6) . ?
Ba4 Zn1 3.9821(8) 3_666 ?
Ba4 Ba1 4.2528(5) 4_566 ?
Ba4 Ba1 4.4345(5) 1_556 ?
Zn1 S1 2.2236(14) 2_655 ?
Zn1 S2 2.3150(14) 1_565 ?
Zn1 S2 2.3910(15) 3_665 ?
Zn1 Zn1 2.7914(14) 3_675 ?
Zn1 S3 2.7948(14) 1_554 ?
Zn1 Zn2 3.0655(9) 2 ?
Zn1 Ba3 3.6689(8) 2_655 ?
Zn1 Ba3 3.8974(8) 1_565 ?
Zn1 Ba4 3.9821(8) 3_666 ?
Zn2 S4 2.2639(12) 3_666 ?
Zn2 S2 2.3053(13) 4_566 ?
Zn2 S5 2.3169(5) . ?
Zn2 S3 2.3746(14) 2_546 ?
Zn2 Zn1 3.0655(9) 2_545 ?
Zn2 Ba4 3.5654(6) 2_546 ?
Zn2 Ba3 3.6836(7) 3_656 ?
Zn2 Ba2 3.7997(6) 2_546 ?
Ga S6 2.2370(13) 3_666 ?
Ga S7 2.2711(12) . ?
Ga S8 2.2753(12) 2_656 ?
Ga S3 2.3054(13) . ?
Ga Ba2 3.6309(6) 2_646 ?
Ga Ba1 3.8837(6) 1_566 ?
S1 Zn1 2.2236(14) 2_645 ?
S1 Ba4 3.1298(13) 4_665 ?
S1 Ba3 3.1866(13) 2_655 ?
S1 Ba2 3.5017(13) 4_675 ?
S2 Zn2 2.3053(13) 4_665 ?
S2 Zn1 2.3150(14) 1_545 ?
S2 Zn1 2.3911(15) 3_665 ?
S3 Zn2 2.3746(14) 2_556 ?
S3 Zn1 2.7948(14) 1_556 ?
S3 Ba1 3.3131(12) 1_566 ?
S3 Ba3 3.6145(12) 2_656 ?
S4 Zn2 2.2639(12) 3_666 ?
S4 Ba1 3.1314(11) 1_565 ?
S4 Ba2 3.2544(12) 4_675 ?
S4 Ba3 3.3500(13) 2_655 ?
S4 Ba3 3.3582(12) 1_565 ?
S4 Ba4 3.3807(13) 4_675 ?
S5 Zn2 2.3169(5) 3_556 ?
S5 Ba3 3.2179(4) 1_455 ?
S5 Ba3 3.2179(4) 3_656 ?
S5 Ba4 3.4521(4) 2_546 ?
S5 Ba4 3.4521(4) 4_565 ?
S6 Ga 2.2371(13) 3_666 ?
S6 Ba1 3.0370(13) 1_455 ?
S6 Ba1 3.1836(13) 3_655 ?
S6 Ba4 3.2762(12) 4_565 ?
S6 Ba2 3.3864(12) 2_545 ?
S7 Ba3 3.1827(12) 2_656 ?
S7 Ba2 3.2131(12) 2_646 ?
S7 Ba2 3.3491(13) 4_676 ?
S7 Ba1 3.4813(12) 1_556 ?
S8 Ga 2.2752(12) 2_646 ?
S8 Ba1 3.1025(11) 1_556 ?
S8 Ba4 3.2761(12) 2_646 ?
S8 Ba2 3.4053(13) 2_646 ?
S8 Ba2 3.4832(13) 1_545 ?

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
S6 Ba1 S8 92.04(3) 1_655 1_554 ?
S6 Ba1 S2 146.94(3) 1_655 . ?
S8 Ba1 S2 97.52(4) 1_554 . ?
S6 Ba1 S4 95.04(3) 1_655 1_545 ?
S8 Ba1 S4 150.07(3) 1_554 1_545 ?
S2 Ba1 S4 92.24(3) . 1_545 ?
S6 Ba1 S6 77.71(3) 1_655 3_655 ?
S8 Ba1 S6 78.83(3) 1_554 3_655 ?
S2 Ba1 S6 135.17(3) . 3_655 ?
S4 Ba1 S6 74.37(3) 1_545 3_655 ?
S6 Ba1 S3 149.10(3) 1_655 1_544 ?
S8 Ba1 S3 80.43(3) 1_554 1_544 ?
S2 Ba1 S3 63.96(3) . 1_544 ?
S4 Ba1 S3 78.62(3) 1_545 1_544 ?
S6 Ba1 S3 71.44(3) 3_655 1_544 ?
S6 Ba1 S7 72.17(3) 1_655 1_554 ?
S8 Ba1 S7 74.38(3) 1_554 1_554 ?
S2 Ba1 S7 80.06(3) . 1_554 ?
S4 Ba1 S7 135.38(3) 1_545 1_554 ?
S6 Ba1 S7 138.43(3) 3_655 1_554 ?
S3 Ba1 S7 132.48(3) 1_544 1_554 ?
S6 Ba1 S1 73.09(3) 1_655 . ?
S8 Ba1 S1 133.43(3) 1_554 . ?
S2 Ba1 S1 77.45(3) . . ?
S4 Ba1 S1 76.30(3) 1_545 . ?
S6 Ba1 S1 136.08(3) 3_655 . ?
S3 Ba1 S1 132.55(3) 1_544 . ?
S7 Ba1 S1 59.10(3) 1_554 . ?
S6 Ba1 Ga 112.84(3) 1_655 1_544 ?
S8 Ba1 Ga 76.71(2) 1_554 1_544 ?
S2 Ba1 Ga 100.17(2) . 1_544 ?
S4 Ba1 Ga 73.74(2) 1_545 1_544 ?
S6 Ba1 Ga 35.17(2) 3_655 1_544 ?
S3 Ba1 Ga 36.28(2) 1_544 1_544 ?
S7 Ba1 Ga 150.84(2) 1_554 1_544 ?
S1 Ba1 Ga 149.83(2) . 1_544 ?
S6 Ba1 Ba4 50.08(2) 1_655 4_665 ?
S8 Ba1 Ba4 142.11(3) 1_554 4_665 ?
S2 Ba1 Ba4 114.97(3) . 4_665 ?
S4 Ba1 Ba4 51.82(2) 1_545 4_665 ?
S6 Ba1 Ba4 90.22(2) 3_655 4_665 ?
S3 Ba1 Ba4 130.35(2) 1_544 4_665 ?
S7 Ba1 Ba4 91.83(2) 1_554 4_665 ?
S1 Ba1 Ba4 45.86(2) . 4_665 ?
Ga Ba1 Ba4 113.687(11) 1_544 4_665 ?
S6 Ba1 Ba4 108.93(2) 1_655 1_554 ?
S8 Ba1 Ba4 47.22(2) 1_554 1_554 ?
S2 Ba1 Ba4 59.10(2) . 1_554 ?
S4 Ba1 Ba4 151.34(3) 1_545 1_554 ?
S6 Ba1 Ba4 125.08(2) 3_655 1_554 ?
S3 Ba1 Ba4 87.86(2) 1_544 1_554 ?
S7 Ba1 Ba4 45.80(2) 1_554 1_554 ?
S1 Ba1 Ba4 95.44(2) . 1_554 ?
Ga Ba1 Ba4 109.242(11) 1_544 1_554 ?
Ba4 Ba1 Ba4 136.909(8) 4_665 1_554 ?
S6 Ba1 Ba2 49.12(2) 1_655 2_645 ?
S8 Ba1 Ba2 49.42(2) 1_554 2_645 ?
S2 Ba1 Ba2 118.60(2) . 2_645 ?
S4 Ba1 Ba2 144.10(3) 1_545 2_645 ?
S6 Ba1 Ba2 92.97(2) 3_655 2_645 ?
S3 Ba1 Ba2 129.75(2) 1_544 2_645 ?
S7 Ba1 Ba2 45.53(2) 1_554 2_645 ?
S1 Ba1 Ba2 92.03(2) . 2_645 ?
Ga Ba1 Ba2 114.495(11) 1_544 2_645 ?
Ba4 Ba1 Ba2 95.857(10) 4_665 2_645 ?
Ba4 Ba1 Ba2 62.149(8) 1_554 2_645 ?
S7 Ba2 S4 137.33(3) 2_656 4_576 ?
S7 Ba2 S7 93.43(3) 2_656 4_575 ?
S4 Ba2 S7 87.01(3) 4_576 4_575 ?
S7 Ba2 S6 71.45(3) 2_656 2 ?
S4 Ba2 S6 70.14(3) 4_576 2 ?
S7 Ba2 S6 65.30(3) 4_575 2 ?
S7 Ba2 S8 74.11(3) 2_656 2_656 ?
S4 Ba2 S8 82.29(3) 4_576 2_656 ?
S7 Ba2 S8 146.45(3) 4_575 2_656 ?
S6 Ba2 S8 81.16(3) 2 2_656 ?
S7 Ba2 S8 67.05(3) 2_656 1_565 ?
S4 Ba2 S8 144.63(3) 4_576 1_565 ?
S7 Ba2 S8 121.41(3) 4_575 1_565 ?
S6 Ba2 S8 138.18(3) 2 1_565 ?
S8 Ba2 S8 82.879(10) 2_656 1_565 ?
S7 Ba2 S1 125.64(3) 2_656 4_576 ?
S4 Ba2 S1 91.83(3) 4_576 4_576 ?
S7 Ba2 S1 61.83(3) 4_575 4_576 ?
S6 Ba2 S1 124.70(3) 2 4_576 ?
S8 Ba2 S1 149.75(3) 2_656 4_576 ?
S8 Ba2 S1 85.17(3) 1_565 4_576 ?
S7 Ba2 S3 125.03(3) 2_656 . ?
S4 Ba2 S3 71.88(3) 4_576 . ?
S7 Ba2 S3 140.22(3) 4_575 . ?
S6 Ba2 S3 131.61(3) 2 . ?
S8 Ba2 S3 64.95(3) 2_656 . ?
S8 Ba2 S3 72.75(3) 1_565 . ?
S1 Ba2 S3 84.98(3) 4_576 . ?
S7 Ba2 Ga 38.15(2) 2_656 2_656 ?
S4 Ba2 Ga 175.37(2) 4_576 2_656 ?
S7 Ba2 Ga 94.05(2) 4_575 2_656 ?
S6 Ba2 Ga 106.21(2) 2 2_656 ?
S8 Ba2 Ga 94.42(2) 2_656 2_656 ?
S8 Ba2 Ga 37.23(2) 1_565 2_656 ?
S1 Ba2 Ga 92.64(2) 4_576 2_656 ?
S3 Ba2 Ga 109.72(2) . 2_656 ?
S7 Ba2 Zn2 153.41(2) 2_656 2_556 ?
S4 Ba2 Zn2 36.41(2) 4_576 2_556 ?
S7 Ba2 Zn2 109.54(2) 4_575 2_556 ?
S6 Ba2 Zn2 105.53(2) 2 2_556 ?
S8 Ba2 Zn2 79.32(2) 2_656 2_556 ?
S8 Ba2 Zn2 109.07(2) 1_565 2_556 ?
S1 Ba2 Zn2 78.53(2) 4_576 2_556 ?
S3 Ba2 Zn2 37.66(2) . 2_556 ?
Ga Ba2 Zn2 146.220(14) 2_656 2_556 ?
S7 Ba2 Ba3 141.00(2) 2_656 3_666 ?
S4 Ba2 Ba3 51.15(2) 4_576 3_666 ?
S7 Ba2 Ba3 47.92(2) 4_575 3_666 ?
S6 Ba2 Ba3 84.89(2) 2 3_666 ?
S8 Ba2 Ba3 133.35(2) 2_656 3_666 ?
S8 Ba2 Ba3 132.26(2) 1_565 3_666 ?
S1 Ba2 Ba3 47.52(2) 4_576 3_666 ?
S3 Ba2 Ba3 93.90(2) . 3_666 ?
Ga Ba2 Ba3 132.231(12) 2_656 3_666 ?
Zn2 Ba2 Ba3 62.041(11) 2_556 3_666 ?
S7 Ba2 Ba1 50.64(2) 2_656 2_655 ?
S4 Ba2 Ba1 87.93(2) 4_576 2_655 ?
S7 Ba2 Ba1 104.38(2) 4_575 2_655 ?
S6 Ba2 Ba1 42.69(2) 2 2_655 ?
S8 Ba2 Ba1 43.781(19) 2_656 2_655 ?
S8 Ba2 Ba1 102.91(2) 1_565 2_655 ?
S1 Ba2 Ba1 166.19(2) 4_576 2_655 ?
S3 Ba2 Ba1 107.99(2) . 2_655 ?
Ga Ba2 Ba1 87.440(11) 2_656 2_655 ?
Zn2 Ba2 Ba1 108.664(11) 2_556 2_655 ?
Ba3 Ba2 Ba1 124.686(9) 3_666 2_655 ?
S7 Ba3 S1 67.14(3) 2_646 2_645 ?
S7 Ba3 S5 84.77(2) 2_646 1_655 ?
S1 Ba3 S5 119.72(2) 2_645 1_655 ?
S7 Ba3 S1 148.63(3) 2_646 . ?
S1 Ba3 S1 143.035(15) 2_645 . ?
S5 Ba3 S1 83.16(2) 1_655 . ?
S7 Ba3 S4 88.17(3) 2_646 2_645 ?
S1 Ba3 S4 95.93(3) 2_645 2_645 ?
S5 Ba3 S4 136.87(2) 1_655 2_645 ?
S1 Ba3 S4 81.20(3) . 2_645 ?
S7 Ba3 S4 123.04(3) 2_646 1_545 ?
S1 Ba3 S4 81.57(3) 2_645 1_545 ?
S5 Ba3 S4 70.78(2) 1_655 1_545 ?
S1 Ba3 S4 79.58(3) . 1_545 ?
S4 Ba3 S4 143.387(17) 2_645 1_545 ?
S7 Ba3 S3 66.92(3) 2_646 2_646 ?
S1 Ba3 S3 132.63(3) 2_645 2_646 ?
S5 Ba3 S3 66.39(2) 1_655 2_646 ?
S1 Ba3 S3 81.71(3) . 2_646 ?
S4 Ba3 S3 71.72(3) 2_645 2_646 ?
S4 Ba3 S3 134.81(3) 1_545 2_646 ?
S7 Ba3 Zn1 111.87(2) 2_646 2_645 ?
S1 Ba3 Zn1 172.63(3) 2_645 2_645 ?
S5 Ba3 Zn1 66.899(13) 1_655 2_645 ?
S1 Ba3 Zn1 36.94(2) . 2_645 ?
S4 Ba3 Zn1 76.70(2) 2_645 2_645 ?
S4 Ba3 Zn1 104.43(3) 1_545 2_645 ?
S3 Ba3 Zn1 45.12(2) 2_646 2_645 ?
S7 Ba3 Zn2 94.71(2) 2_646 3_656 ?
S1 Ba3 Zn2 90.12(3) 2_645 3_656 ?
S5 Ba3 Zn2 38.489(9) 1_655 3_656 ?
S1 Ba3 Zn2 93.63(3) . 3_656 ?
S4 Ba3 Zn2 173.92(2) 2_645 3_656 ?
S4 Ba3 Zn2 37.14(2) 1_545 3_656 ?
S3 Ba3 Zn2 104.50(2) 2_646 3_656 ?
Zn1 Ba3 Zn2 97.249(17) 2_645 3_656 ?
S7 Ba3 S2 125.94(3) 2_646 . ?
S1 Ba3 S2 69.58(3) 2_645 . ?
S5 Ba3 S2 146.23(2) 1_655 . ?
S1 Ba3 S2 75.88(3) . . ?
S4 Ba3 S2 65.69(3) 2_645 . ?
S4 Ba3 S2 79.51(3) 1_545 . ?
S3 Ba3 S2 134.13(3) 2_646 . ?
Zn1 Ba3 S2 106.94(2) 2_645 . ?
Zn2 Ba3 S2 116.29(2) 3_656 . ?
S7 Ba3 Zn1 99.18(3) 2_646 1_545 ?
S1 Ba3 Zn1 34.79(2) 2_645 1_545 ?
S5 Ba3 Zn1 139.375(15) 1_655 1_545 ?
S1 Ba3 Zn1 108.80(3) . 1_545 ?
S4 Ba3 Zn1 83.75(2) 2_645 1_545 ?
S4 Ba3 Zn1 73.49(3) 1_545 1_545 ?
S3 Ba3 Zn1 151.70(3) 2_646 1_545 ?
Zn1 Ba3 Zn1 142.325(15) 2_645 1_545 ?
Zn2 Ba3 Zn1 101.029(17) 3_656 1_545 ?
S2 Ba3 Zn1 35.41(2) . 1_545 ?
S7 Ba3 Ba2 51.36(2) 2_646 3_666 ?
S1 Ba3 Ba2 54.14(2) 2_645 3_666 ?
S5 Ba3 Ba2 135.668(10) 1_655 3_666 ?
S1 Ba3 Ba2 129.90(2) . 3_666 ?
S4 Ba3 Ba2 49.16(2) 2_645 3_666 ?
S4 Ba3 Ba2 134.86(2) 1_545 3_666 ?
S3 Ba3 Ba2 87.72(2) 2_646 3_666 ?
Zn1 Ba3 Ba2 119.176(15) 2_645 3_666 ?
Zn2 Ba3 Ba2 136.309(12) 3_656 3_666 ?
S2 Ba3 Ba2 77.34(2) . 3_666 ?
Zn1 Ba3 Ba2 65.184(15) 1_545 3_666 ?
S1 Ba4 S7 141.52(3) 4_566 . ?
S1 Ba4 S8 95.47(3) 4_566 . ?
S7 Ba4 S8 76.32(3) . . ?
S1 Ba4 S8 148.48(3) 4_566 2_656 ?
S7 Ba4 S8 69.76(3) . 2_656 ?
S8 Ba4 S8 88.530(10) . 2_656 ?
S1 Ba4 S6 77.58(3) 4_566 4_666 ?
S7 Ba4 S6 129.72(3) . 4_666 ?
S8 Ba4 S6 67.89(3) . 4_666 ?
S8 Ba4 S6 75.06(3) 2_656 4_666 ?
S1 Ba4 S4 80.52(3) 4_566 4_576 ?
S7 Ba4 S4 122.15(3) . 4_576 ?
S8 Ba4 S4 154.00(3) . 4_576 ?
S8 Ba4 S4 82.35(3) 2_656 4_576 ?
S6 Ba4 S4 86.21(3) 4_666 4_576 ?
S1 Ba4 S5 80.80(2) 4_566 2_556 ?
S7 Ba4 S5 80.74(2) . 2_556 ?
S8 Ba4 S5 137.32(2) . 2_556 ?
S8 Ba4 S5 116.43(2) 2_656 2_556 ?
S6 Ba4 S5 148.54(2) 4_666 2_556 ?
S4 Ba4 S5 67.78(2) 4_576 2_556 ?
S1 Ba4 Zn2 97.56(3) 4_566 2_556 ?
S7 Ba4 Zn2 88.44(2) . 2_556 ?
S8 Ba4 Zn2 164.67(3) . 2_556 ?
S8 Ba4 Zn2 84.58(2) 2_656 2_556 ?
S6 Ba4 Zn2 122.96(2) 4_666 2_556 ?
S4 Ba4 Zn2 37.93(2) 4_576 2_556 ?
S5 Ba4 Zn2 38.514(9) 2_556 2_556 ?
S1 Ba4 Ga 165.11(3) 4_566 . ?
S7 Ba4 Ga 38.66(2) . . ?
S8 Ba4 Ga 98.15(3) . . ?
S8 Ba4 Ga 38.48(2) 2_656 . ?
S6 Ba4 Ga 113.22(2) 4_666 . ?
S4 Ba4 Ga 89.76(2) 4_576 . ?
S5 Ba4 Ga 85.107(11) 2_556 . ?
Zn2 Ba4 Ga 68.146(14) 2_556 . ?
S1 Ba4 Zn1 33.82(2) 4_566 3_666 ?
S7 Ba4 Zn1 108.12(2) . 3_666 ?
S8 Ba4 Zn1 92.56(3) . 3_666 ?
S8 Ba4 Zn1 177.32(2) 2_656 3_666 ?
S6 Ba4 Zn1 107.62(3) 4_666 3_666 ?
S4 Ba4 Zn1 97.67(3) 4_576 3_666 ?
S5 Ba4 Zn1 61.252(13) 2_556 3_666 ?
Zn2 Ba4 Zn1 93.780(17) 2_556 3_666 ?
Ga Ba4 Zn1 138.870(15) . 3_666 ?
S1 Ba4 Ba1 56.92(2) 4_566 4_566 ?
S7 Ba4 Ba1 161.20(2) . 4_566 ?
S8 Ba4 Ba1 109.86(2) . 4_566 ?
S8 Ba4 Ba1 92.31(2) 2_656 4_566 ?
S6 Ba4 Ba1 45.31(2) 4_666 4_566 ?
S4 Ba4 Ba1 46.730(19) 4_576 4_566 ?
S5 Ba4 Ba1 103.420(11) 2_556 4_566 ?
Zn2 Ba4 Ba1 84.137(12) 2_556 4_566 ?
Ga Ba4 Ba1 122.786(12) . 4_566 ?
Zn1 Ba4 Ba1 89.624(13) 3_666 4_566 ?
S1 Ba4 Ba1 96.82(3) 4_566 1_556 ?
S7 Ba4 Ba1 51.19(2) . 1_556 ?
S8 Ba4 Ba1 44.37(2) . 1_556 ?
S8 Ba4 Ba1 107.51(2) 2_656 1_556 ?
S6 Ba4 Ba1 111.44(2) 4_666 1_556 ?
S4 Ba4 Ba1 161.30(2) 4_576 1_556 ?
S5 Ba4 Ba1 93.520(9) 2_556 1_556 ?
Zn2 Ba4 Ba1 125.496(12) 2_556 1_556 ?
Ga Ba4 Ba1 88.778(12) . 1_556 ?
Zn1 Ba4 Ba1 71.735(14) 3_666 1_556 ?
Ba1 Ba4 Ba1 144.846(8) 4_566 1_556 ?
S1 Zn1 S2 120.59(5) 2_655 1_565 ?
S1 Zn1 S2 120.76(6) 2_655 3_665 ?
S2 Zn1 S2 107.26(5) 1_565 3_665 ?
S1 Zn1 Zn1 149.33(7) 2_655 3_675 ?
S2 Zn1 Zn1 54.89(4) 1_565 3_675 ?
S2 Zn1 Zn1 52.37(4) 3_665 3_675 ?
S1 Zn1 S3 126.11(5) 2_655 1_554 ?
S2 Zn1 S3 83.30(5) 1_565 1_554 ?
S2 Zn1 S3 90.09(5) 3_665 1_554 ?
Zn1 Zn1 S3 84.52(4) 3_675 1_554 ?
S1 Zn1 Zn2 123.20(4) 2_655 2 ?
S2 Zn1 Zn2 114.40(4) 1_565 2 ?
S2 Zn1 Zn2 48.05(3) 3_665 2 ?
Zn1 Zn1 Zn2 76.71(3) 3_675 2 ?
S3 Zn1 Zn2 47.53(3) 1_554 2 ?
S1 Zn1 Ba3 60.51(4) 2_655 2_655 ?
S2 Zn1 Ba3 125.58(5) 1_565 2_655 ?
S2 Zn1 Ba3 116.37(4) 3_665 2_655 ?
Zn1 Zn1 Ba3 149.66(4) 3_675 2_655 ?
S3 Zn1 Ba3 66.41(3) 1_554 2_655 ?
Zn2 Zn1 Ba3 77.20(2) 2 2_655 ?
S1 Zn1 Ba3 54.84(4) 2_655 1_565 ?
S2 Zn1 Ba3 67.30(4) 1_565 1_565 ?
S2 Zn1 Ba3 157.92(4) 3_665 1_565 ?
Zn1 Zn1 Ba3 118.28(3) 3_675 1_565 ?
S3 Zn1 Ba3 109.83(4) 1_554 1_565 ?
Zn2 Zn1 Ba3 154.03(3) 2 1_565 ?
Ba3 Zn1 Ba3 81.479(16) 2_655 1_565 ?
S1 Zn1 Ba4 51.58(4) 2_655 3_666 ?
S2 Zn1 Ba4 156.63(4) 1_565 3_666 ?
S2 Zn1 Ba4 70.45(4) 3_665 3_666 ?
Zn1 Zn1 Ba4 118.34(4) 3_675 3_666 ?
S3 Zn1 Ba4 119.55(3) 1_554 3_666 ?
Zn2 Zn1 Ba4 82.005(19) 2 3_666 ?
Ba3 Zn1 Ba4 72.619(14) 2_655 3_666 ?
Ba3 Zn1 Ba4 105.647(18) 1_565 3_666 ?
S4 Zn2 S2 113.74(5) 3_666 4_566 ?
S4 Zn2 S5 112.56(4) 3_666 . ?
S2 Zn2 S5 100.90(4) 4_566 . ?
S4 Zn2 S3 117.85(5) 3_666 2_546 ?
S2 Zn2 S3 103.71(5) 4_566 2_546 ?
S5 Zn2 S3 106.33(4) . 2_546 ?
S4 Zn2 Zn1 156.60(4) 3_666 2_545 ?
S2 Zn2 Zn1 50.48(4) 4_566 2_545 ?
S5 Zn2 Zn1 89.14(2) . 2_545 ?
S3 Zn2 Zn1 60.25(3) 2_546 2_545 ?
S4 Zn2 Ba4 66.61(3) 3_666 2_546 ?
S2 Zn2 Ba4 166.87(4) 4_566 2_546 ?
S5 Zn2 Ba4 68.097(14) . 2_546 ?
S3 Zn2 Ba4 86.74(3) 2_546 2_546 ?
Zn1 Zn2 Ba4 133.22(2) 2_545 2_546 ?
S4 Zn2 Ba3 63.60(3) 3_666 3_656 ?
S2 Zn2 Ba3 90.88(4) 4_566 3_656 ?
S5 Zn2 Ba3 59.814(13) . 3_656 ?
S3 Zn2 Ba3 162.01(4) 2_546 3_656 ?
Zn1 Zn2 Ba3 126.35(2) 2_545 3_656 ?
Ba4 Zn2 Ba3 77.485(13) 2_546 3_656 ?
S4 Zn2 Ba2 58.57(3) 3_666 2_546 ?
S2 Zn2 Ba2 106.26(4) 4_566 2_546 ?
S5 Zn2 Ba2 152.67(2) . 2_546 ?
S3 Zn2 Ba2 64.45(3) 2_546 2_546 ?
Zn1 Zn2 Ba2 105.76(2) 2_545 2_546 ?
Ba4 Zn2 Ba2 85.288(13) 2_546 2_546 ?
Ba3 Zn2 Ba2 121.846(15) 3_656 2_546 ?
S6 Ga S7 107.43(5) 3_666 . ?
S6 Ga S8 107.86(5) 3_666 2_656 ?
S7 Ga S8 109.18(5) . 2_656 ?
S6 Ga S3 113.30(5) 3_666 . ?
S7 Ga S3 110.71(5) . . ?
S8 Ga S3 108.27(5) 2_656 . ?
S6 Ga Ba4 159.16(4) 3_666 . ?
S7 Ga Ba4 61.76(3) . . ?
S8 Ga Ba4 63.62(3) 2_656 . ?
S3 Ga Ba4 87.53(3) . . ?
S6 Ga Ba2 79.83(4) 3_666 2_646 ?
S7 Ga Ba2 60.91(3) . 2_646 ?
S8 Ga Ba2 67.85(3) 2_656 2_646 ?
S3 Ga Ba2 166.66(4) . 2_646 ?
Ba4 Ga Ba2 79.323(13) . 2_646 ?
S6 Ga Ba1 55.06(3) 3_666 1_566 ?
S7 Ga Ba1 127.36(3) . 1_566 ?
S8 Ga Ba1 123.32(3) 2_656 1_566 ?
S3 Ga Ba1 58.25(3) . 1_566 ?
Ba4 Ga Ba1 145.782(17) . 1_566 ?
Ba2 Ga Ba1 134.877(17) 2_646 1_566 ?
Zn1 S1 Ba4 94.60(5) 2_645 4_665 ?
Zn1 S1 Ba3 90.37(4) 2_645 2_655 ?
Ba4 S1 Ba3 167.42(5) 4_665 2_655 ?
Zn1 S1 Ba3 82.55(4) 2_645 . ?
Ba4 S1 Ba3 91.20(3) 4_665 . ?
Ba3 S1 Ba3 100.91(4) 2_655 . ?
Zn1 S1 Ba2 97.55(5) 2_645 4_675 ?
Ba4 S1 Ba2 89.53(3) 4_665 4_675 ?
Ba3 S1 Ba2 78.35(3) 2_655 4_675 ?
Ba3 S1 Ba2 179.25(4) . 4_675 ?
Zn1 S1 Ba1 161.67(5) 2_645 . ?
Ba4 S1 Ba1 77.22(3) 4_665 . ?
Ba3 S1 Ba1 101.09(3) 2_655 . ?
Ba3 S1 Ba1 81.27(3) . . ?
Ba2 S1 Ba1 98.74(3) 4_675 . ?
Zn2 S2 Zn1 103.99(6) 4_665 1_545 ?
Zn2 S2 Zn1 81.48(5) 4_665 3_665 ?
Zn1 S2 Zn1 72.74(5) 1_545 3_665 ?
Zn2 S2 Ba1 145.07(5) 4_665 . ?
Zn1 S2 Ba1 104.18(5) 1_545 . ?
Zn1 S2 Ba1 126.76(5) 3_665 . ?
Zn2 S2 Ba3 84.49(4) 4_665 . ?
Zn1 S2 Ba3 77.29(4) 1_545 . ?
Zn1 S2 Ba3 142.51(5) 3_665 . ?
Ba1 S2 Ba3 81.98(3) . . ?
Ga S3 Zn2 117.48(5) . 2_556 ?
Ga S3 Zn1 149.29(6) . 1_556 ?
Zn2 S3 Zn1 72.22(4) 2_556 1_556 ?
Ga S3 Ba1 85.46(4) . 1_566 ?
Zn2 S3 Ba1 156.83(5) 2_556 1_566 ?
Zn1 S3 Ba1 89.70(3) 1_556 1_566 ?
Ga S3 Ba2 89.81(4) . . ?
Zn2 S3 Ba2 77.88(3) 2_556 . ?
Zn1 S3 Ba2 120.88(4) 1_556 . ?
Ba1 S3 Ba2 100.36(3) 1_566 . ?
Ga S3 Ba3 82.48(4) . 2_656 ?
Zn2 S3 Ba3 87.24(4) 2_556 2_656 ?
Zn1 S3 Ba3 68.47(3) 1_556 2_656 ?
Ba1 S3 Ba3 99.74(3) 1_566 2_656 ?
Ba2 S3 Ba3 157.80(4) . 2_656 ?
Zn2 S4 Ba1 154.25(5) 3_666 1_565 ?
Zn2 S4 Ba2 85.02(4) 3_666 4_675 ?
Ba1 S4 Ba2 109.49(3) 1_565 4_675 ?
Zn2 S4 Ba3 93.48(4) 3_666 2_655 ?
Ba1 S4 Ba3 109.68(3) 1_565 2_655 ?
Ba2 S4 Ba3 79.68(3) 4_675 2_655 ?
Zn2 S4 Ba3 79.26(3) 3_666 1_565 ?
Ba1 S4 Ba3 87.46(3) 1_565 1_565 ?
Ba2 S4 Ba3 163.05(4) 4_675 1_565 ?
Ba3 S4 Ba3 94.88(3) 2_655 1_565 ?
Zn2 S4 Ba4 75.46(4) 3_666 4_675 ?
Ba1 S4 Ba4 81.45(3) 1_565 4_675 ?
Ba2 S4 Ba4 97.58(3) 4_675 4_675 ?
Ba3 S4 Ba4 168.84(4) 2_655 4_675 ?
Ba3 S4 Ba4 84.65(3) 1_565 4_675 ?
Zn2 S5 Zn2 180.0 . 3_556 ?
Zn2 S5 Ba3 98.304(15) . 1_455 ?
Zn2 S5 Ba3 81.696(15) 3_556 1_455 ?
Zn2 S5 Ba3 81.696(15) . 3_656 ?
Zn2 S5 Ba3 98.304(15) 3_556 3_656 ?
Ba3 S5 Ba3 180.0 1_455 3_656 ?
Zn2 S5 Ba4 73.388(14) . 2_546 ?
Zn2 S5 Ba4 106.613(14) 3_556 2_546 ?
Ba3 S5 Ba4 94.344(10) 1_455 2_546 ?
Ba3 S5 Ba4 85.656(10) 3_656 2_546 ?
Zn2 S5 Ba4 106.612(14) . 4_565 ?
Zn2 S5 Ba4 73.387(14) 3_556 4_565 ?
Ba3 S5 Ba4 85.656(10) 1_455 4_565 ?
Ba3 S5 Ba4 94.344(10) 3_656 4_565 ?
Ba4 S5 Ba4 180.0 2_546 4_565 ?
Ga S6 Ba1 167.65(6) 3_666 1_455 ?
Ga S6 Ba1 89.77(4) 3_666 3_655 ?
Ba1 S6 Ba1 102.29(3) 1_455 3_655 ?
Ga S6 Ba4 90.41(4) 3_666 4_565 ?
Ba1 S6 Ba4 84.61(3) 1_455 4_565 ?
Ba1 S6 Ba4 101.67(3) 3_655 4_565 ?
Ga S6 Ba2 91.26(4) 3_666 2_545 ?
Ba1 S6 Ba2 88.19(3) 1_455 2_545 ?
Ba1 S6 Ba2 105.03(3) 3_655 2_545 ?
Ba4 S6 Ba2 153.25(4) 4_565 2_545 ?
Ga S7 Ba3 93.61(4) . 2_656 ?
Ga S7 Ba4 79.58(3) . . ?
Ba3 S7 Ba4 100.08(4) 2_656 . ?
Ga S7 Ba2 80.94(3) . 2_646 ?
Ba3 S7 Ba2 166.05(4) 2_656 2_646 ?
Ba4 S7 Ba2 91.60(3) . 2_646 ?
Ga S7 Ba2 91.62(4) . 4_676 ?
Ba3 S7 Ba2 80.72(3) 2_656 4_676 ?
Ba4 S7 Ba2 171.19(4) . 4_676 ?
Ba2 S7 Ba2 86.57(3) 2_646 4_676 ?
Ga S7 Ba1 156.46(5) . 1_556 ?
Ba3 S7 Ba1 105.00(3) 2_656 1_556 ?
Ba4 S7 Ba1 83.01(3) . 1_556 ?
Ba2 S7 Ba1 83.84(3) 2_646 1_556 ?
Ba2 S7 Ba1 105.33(3) 4_676 1_556 ?
Ga S8 Ba1 178.64(6) 2_646 1_556 ?
Ga S8 Ba4 90.25(4) 2_646 . ?
Ba1 S8 Ba4 88.41(3) 1_556 . ?
Ga S8 Ba4 77.90(3) 2_646 2_646 ?
Ba1 S8 Ba4 103.46(3) 1_556 2_646 ?
Ba4 S8 Ba4 167.64(4) . 2_646 ?
Ga S8 Ba2 92.90(4) 2_646 2_646 ?
Ba1 S8 Ba2 86.80(3) 1_556 2_646 ?
Ba4 S8 Ba2 87.31(3) . 2_646 ?
Ba4 S8 Ba2 96.68(3) 2_646 2_646 ?
Ga S8 Ba2 74.91(3) 2_646 1_545 ?
Ba1 S8 Ba2 105.27(3) 1_556 1_545 ?
Ba4 S8 Ba2 87.84(3) . 1_545 ?
Ba4 S8 Ba2 85.71(3) 2_646 1_545 ?
Ba2 S8 Ba2 166.86(4) 2_646 1_545 ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.187

