# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1856544'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.80 Ba0.80 Na0.80 S2.40'
_chemical_formula_weight         226.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   19.595(2)
_cell_length_b                   8.8375(10)
_cell_length_c                   6.8748(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1190.5(2)
_cell_formula_units_Z            10
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1844
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.163
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    7.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7005
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.59
_reflns_number_total             1468
_reflns_number_gt                1213
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0159P)²+0.6432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00115(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1468
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.331825(11) 1.00980(2) 0.27724(3) 0.01436(9) Uani 1 1 d . . .
Al1 Al 0.18659(8) 0.7500 0.2600(2) 0.0123(3) Uani 1 2 d S . .
Al2 Al 0.45875(8) 1.2500 0.6137(2) 0.0143(3) Uani 1 2 d S . .
S1 S 0.38926(5) 1.05808(10) 0.73460(13) 0.0151(2) Uani 1 1 d . . .
S2 S 0.25008(6) 0.7500 0.52334(18) 0.0145(3) Uani 1 2 d S . .
S3 S 0.45506(7) 1.2500 0.29034(19) 0.0175(3) Uani 1 2 d S . .
S4 S 0.25887(6) 0.7500 0.01340(18) 0.0138(3) Uani 1 2 d S . .
S5 S 0.44200(7) 0.7500 0.2346(2) 0.0188(3) Uani 1 2 d S . .
Na2 Na 0.5000 1.0000 0.0000 0.0289(5) Uani 1 2 d S . .
Na1 Na 0.39011(15) 0.7500 0.7318(5) 0.0546(9) Uani 1 2 d S . .


_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 S5 3.1652(10) . ?
Ba1 S2 3.1826(10) 2_574 ?
Ba1 S4 3.2095(10) 2_575 ?
Ba1 S3 3.2165(11) . ?
Ba1 S4 3.2565(9) . ?
Ba1 S2 3.2710(9) . ?
Ba1 S1 3.3668(10) . ?
Ba1 Ba1 4.2455(6) 7_585 ?
Ba1 Ba1 4.5920(7) 7_575 ?
Ba1 Ba1 4.7041(5) 2_574 ?
Ba1 Ba1 4.7041(5) 2_575 ?
Al1 S2 2.1966(19) . ?
Al1 S4 2.2093(19) . ?
Al1 S1 2.2618(14) 8_655 ?
Al1 S1 2.2618(14) 2_574 ?
Al1 Ba1 3.6585(12) 7_575 ?
Al2 S5 2.207(2) 5_676 ?
Al2 S3 2.224(2) . ?
Al2 S1 2.3285(14) . ?
Al2 S1 2.3285(14) 7_585 ?
Al2 Na2 3.5482(12) 3_656 ?
Al2 Na2 3.5482(12) 1_556 ?
S1 Al1 2.2618(14) 2_575 ?
S1 Na1 2.7228(9) . ?
S1 Na2 2.8812(9) 1_556 ?
S2 Na1 3.096(3) . ?
S2 Ba1 3.1826(10) 2_575 ?
S2 Ba1 3.1826(10) 8_656 ?
S2 Ba1 3.2710(9) 7_575 ?
S3 Na1 3.038(3) 5_676 ?
S3 Na2 3.1050(10) . ?
S3 Na2 3.1050(10) 3_655 ?
S3 Ba1 3.2165(11) 7_585 ?
S4 Ba1 3.2095(10) 8_655 ?
S4 Ba1 3.2095(10) 2_574 ?
S4 Na1 3.219(4) 1_554 ?
S4 Ba1 3.2565(9) 7_575 ?
S5 Al2 2.207(2) 5_676 ?
S5 Na2 2.9621(10) 3_645 ?
S5 Na2 2.9621(10) . ?
S5 Ba1 3.1652(10) 7_575 ?
Na2 S1 2.8812(9) 5_676 ?
Na2 S1 2.8812(9) 1_554 ?
Na2 S5 2.9621(10) 5_675 ?
Na2 S3 3.1050(10) 5_675 ?
Na2 Al2 3.5482(12) 5_676 ?
Na2 Al2 3.5482(12) 1_554 ?
Na2 Na1 3.594(2) 1_554 ?
Na2 Na1 3.594(2) 5_676 ?
Na2 Ba1 3.8078(4) 5_675 ?
Na1 S1 2.7228(9) 7_575 ?
Na1 S3 3.038(3) 5_676 ?
Na1 S4 3.219(4) 1_556 ?
Na1 Na2 3.594(2) 1_556 ?
Na1 Na2 3.594(2) 3_646 ?
Na1 Ba1 4.043(3) 7_575 ?

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
S5 Ba1 S2 140.99(3) . 2_574 ?
S5 Ba1 S4 154.73(3) . 2_575 ?
S2 Ba1 S4 63.71(3) 2_574 2_575 ?
S5 Ba1 S3 88.24(3) . . ?
S2 Ba1 S3 87.35(3) 2_574 . ?
S4 Ba1 S3 88.00(3) 2_575 . ?
S5 Ba1 S4 74.72(3) . . ?
S2 Ba1 S4 86.76(2) 2_574 . ?
S4 Ba1 S4 120.332(10) 2_575 . ?
S3 Ba1 S4 144.14(3) . . ?
S5 Ba1 S2 82.69(3) . . ?
S2 Ba1 S2 120.326(10) 2_574 . ?
S4 Ba1 S2 86.07(2) 2_575 . ?
S3 Ba1 S2 144.72(3) . . ?
S4 Ba1 S2 65.06(3) . . ?
S5 Ba1 S1 87.16(3) . . ?
S2 Ba1 S1 126.60(2) 2_574 . ?
S4 Ba1 S1 68.21(3) 2_575 . ?
S3 Ba1 S1 68.85(3) . . ?
S4 Ba1 S1 139.14(2) . . ?
S2 Ba1 S1 76.68(3) . . ?
S5 Ba1 Ba1 136.501(19) . 7_585 ?
S2 Ba1 Ba1 48.164(16) 2_574 7_585 ?
S4 Ba1 Ba1 48.593(16) 2_575 7_585 ?
S3 Ba1 Ba1 48.702(17) . 7_585 ?
S4 Ba1 Ba1 134.833(16) . 7_585 ?
S2 Ba1 Ba1 134.581(16) . 7_585 ?
S1 Ba1 Ba1 82.719(16) . 7_585 ?
S5 Ba1 Ba1 43.499(19) . 7_575 ?
S2 Ba1 Ba1 131.836(16) 2_574 7_575 ?
S4 Ba1 Ba1 131.407(16) 2_575 7_575 ?
S3 Ba1 Ba1 131.298(17) . 7_575 ?
S4 Ba1 Ba1 45.167(16) . 7_575 ?
S2 Ba1 Ba1 45.419(16) . 7_575 ?
S1 Ba1 Ba1 97.281(16) . 7_575 ?
Ba1 Ba1 Ba1 180.000(16) 7_585 7_575 ?
S5 Ba1 Ba1 111.75(3) . 2_574 ?
S2 Ba1 Ba1 43.948(16) 2_574 2_574 ?
S4 Ba1 Ba1 90.95(2) 2_575 2_574 ?
S3 Ba1 Ba1 123.82(2) . 2_574 ?
S4 Ba1 Ba1 42.930(16) . 2_574 ?
S2 Ba1 Ba1 91.05(2) . 2_574 ?
S1 Ba1 Ba1 156.200(17) . 2_574 ?
Ba1 Ba1 Ba1 92.110(5) 7_585 2_574 ?
Ba1 Ba1 Ba1 87.890(5) 7_575 2_574 ?
S5 Ba1 Ba1 120.39(2) . 2_575 ?
S2 Ba1 Ba1 94.68(2) 2_574 2_575 ?
S4 Ba1 Ba1 43.716(16) 2_575 2_575 ?
S3 Ba1 Ba1 121.04(2) . 2_575 ?
S4 Ba1 Ba1 94.69(2) . 2_575 ?
S2 Ba1 Ba1 42.472(16) . 2_575 ?
S1 Ba1 Ba1 63.262(17) . 2_575 ?
Ba1 Ba1 Ba1 92.110(5) 7_585 2_575 ?
Ba1 Ba1 Ba1 87.890(5) 7_575 2_575 ?
Ba1 Ba1 Ba1 93.894(12) 2_574 2_575 ?
S2 Al1 S4 105.62(8) . . ?
S2 Al1 S1 115.84(5) . 8_655 ?
S4 Al1 S1 111.22(6) . 8_655 ?
S2 Al1 S1 115.84(5) . 2_574 ?
S4 Al1 S1 111.22(6) . 2_574 ?
S1 Al1 S1 97.16(7) 8_655 2_574 ?
S2 Al1 Ba1 62.14(4) . 7_575 ?
S4 Al1 Ba1 61.71(4) . 7_575 ?
S1 Al1 Ba1 92.47(3) 8_655 7_575 ?
S1 Al1 Ba1 169.81(5) 2_574 7_575 ?
S5 Al2 S3 120.07(9) 5_676 . ?
S5 Al2 S1 110.27(6) 5_676 . ?
S3 Al2 S1 109.75(6) . . ?
S5 Al2 S1 110.27(6) 5_676 7_585 ?
S3 Al2 S1 109.75(6) . 7_585 ?
S1 Al2 S1 93.50(7) . 7_585 ?
S5 Al2 Na2 56.32(4) 5_676 3_656 ?
S3 Al2 Na2 139.08(3) . 3_656 ?
S1 Al2 Na2 108.63(6) . 3_656 ?
S1 Al2 Na2 54.01(3) 7_585 3_656 ?
S5 Al2 Na2 56.32(4) 5_676 1_556 ?
S3 Al2 Na2 139.08(3) . 1_556 ?
S1 Al2 Na2 54.01(3) . 1_556 ?
S1 Al2 Na2 108.63(6) 7_585 1_556 ?
Na2 Al2 Na2 77.02(3) 3_656 1_556 ?
Al1 S1 Al2 82.28(5) 2_575 . ?
Al1 S1 Na1 138.98(8) 2_575 . ?
Al2 S1 Na1 136.24(8) . . ?
Al1 S1 Na2 125.42(5) 2_575 1_556 ?
Al2 S1 Na2 85.15(5) . 1_556 ?
Na1 S1 Na2 79.73(7) . 1_556 ?
Al1 S1 Ba1 86.99(5) 2_575 . ?
Al2 S1 Ba1 87.38(5) . . ?
Na1 S1 Ba1 82.46(7) . . ?
Na2 S1 Ba1 145.14(3) 1_556 . ?
Al1 S2 Na1 152.08(9) . . ?
Al1 S2 Ba1 99.58(5) . 2_575 ?
Na1 S2 Ba1 101.13(6) . 2_575 ?
Al1 S2 Ba1 99.58(5) . 8_656 ?
Na1 S2 Ba1 101.13(6) . 8_656 ?
Ba1 S2 Ba1 83.67(3) 2_575 8_656 ?
Al1 S2 Ba1 81.44(4) . 7_575 ?
Na1 S2 Ba1 78.78(5) . 7_575 ?
Ba1 S2 Ba1 177.19(3) 2_575 7_575 ?
Ba1 S2 Ba1 93.580(9) 8_656 7_575 ?
Al1 S2 Ba1 81.44(4) . . ?
Na1 S2 Ba1 78.78(5) . . ?
Ba1 S2 Ba1 93.580(9) 2_575 . ?
Ba1 S2 Ba1 177.19(3) 8_656 . ?
Ba1 S2 Ba1 89.16(3) 7_575 . ?
Al2 S3 Na1 91.01(8) . 5_676 ?
Al2 S3 Na2 129.29(3) . . ?
Na1 S3 Na2 71.61(5) 5_676 . ?
Al2 S3 Na2 129.29(3) . 3_655 ?
Na1 S3 Na2 71.61(5) 5_676 3_655 ?
Na2 S3 Na2 90.72(4) . 3_655 ?
Al2 S3 Ba1 93.00(5) . . ?
Na1 S3 Ba1 138.454(18) 5_676 . ?
Na2 S3 Ba1 74.056(17) . . ?
Na2 S3 Ba1 131.65(4) 3_655 . ?
Al2 S3 Ba1 93.00(5) . 7_585 ?
Na1 S3 Ba1 138.454(19) 5_676 7_585 ?
Na2 S3 Ba1 131.65(4) . 7_585 ?
Na2 S3 Ba1 74.056(17) 3_655 7_585 ?
Ba1 S3 Ba1 82.60(3) . 7_585 ?
Al1 S4 Ba1 91.90(5) . 8_655 ?
Al1 S4 Ba1 91.90(5) . 2_574 ?
Ba1 S4 Ba1 82.81(3) 8_655 2_574 ?
Al1 S4 Na1 166.85(9) . 1_554 ?
Ba1 S4 Na1 97.94(5) 8_655 1_554 ?
Ba1 S4 Na1 97.94(5) 2_574 1_554 ?
Al1 S4 Ba1 81.60(4) . . ?
Ba1 S4 Ba1 172.37(4) 8_655 . ?
Ba1 S4 Ba1 93.354(9) 2_574 . ?
Na1 S4 Ba1 89.10(5) 1_554 . ?
Al1 S4 Ba1 81.60(4) . 7_575 ?
Ba1 S4 Ba1 93.354(9) 8_655 7_575 ?
Ba1 S4 Ba1 172.37(4) 2_574 7_575 ?
Na1 S4 Ba1 89.10(5) 1_554 7_575 ?
Ba1 S4 Ba1 89.67(3) . 7_575 ?
Al2 S5 Na2 85.37(4) 5_676 3_645 ?
Al2 S5 Na2 85.37(4) 5_676 . ?
Na2 S5 Na2 96.47(4) 3_645 . ?
Al2 S5 Ba1 123.87(4) 5_676 7_575 ?
Na2 S5 Ba1 76.766(14) 3_645 7_575 ?
Na2 S5 Ba1 148.56(5) . 7_575 ?
Al2 S5 Ba1 123.87(4) 5_676 . ?
Na2 S5 Ba1 148.56(5) 3_645 . ?
Na2 S5 Ba1 76.766(14) . . ?
Ba1 S5 Ba1 93.00(4) 7_575 . ?
S1 Na2 S1 180.0 5_676 1_554 ?
S1 Na2 S5 100.88(3) 5_676 5_675 ?
S1 Na2 S5 79.12(3) 1_554 5_675 ?
S1 Na2 S5 79.12(3) 5_676 . ?
S1 Na2 S5 100.88(3) 1_554 . ?
S5 Na2 S5 180.0 5_675 . ?
S1 Na2 S3 86.17(3) 5_676 . ?
S1 Na2 S3 93.83(3) 1_554 . ?
S5 Na2 S3 85.88(3) 5_675 . ?
S5 Na2 S3 94.12(3) . . ?
S1 Na2 S3 93.83(3) 5_676 5_675 ?
S1 Na2 S3 86.17(3) 1_554 5_675 ?
S5 Na2 S3 94.12(3) 5_675 5_675 ?
S5 Na2 S3 85.88(3) . 5_675 ?
S3 Na2 S3 180.0 . 5_675 ?
S1 Na2 Al2 40.84(3) 5_676 5_676 ?
S1 Na2 Al2 139.16(3) 1_554 5_676 ?
S5 Na2 Al2 141.69(3) 5_675 5_676 ?
S5 Na2 Al2 38.31(3) . 5_676 ?
S3 Na2 Al2 91.52(3) . 5_676 ?
S3 Na2 Al2 88.48(3) 5_675 5_676 ?
S1 Na2 Al2 139.16(3) 5_676 1_554 ?
S1 Na2 Al2 40.84(3) 1_554 1_554 ?
S5 Na2 Al2 38.31(3) 5_675 1_554 ?
S5 Na2 Al2 141.69(3) . 1_554 ?
S3 Na2 Al2 88.48(3) . 1_554 ?
S3 Na2 Al2 91.52(3) 5_675 1_554 ?
Al2 Na2 Al2 180.0 5_676 1_554 ?
S1 Na2 Na1 131.80(3) 5_676 1_554 ?
S1 Na2 Na1 48.20(3) 1_554 1_554 ?
S5 Na2 Na1 114.15(5) 5_675 1_554 ?
S5 Na2 Na1 65.85(5) . 1_554 ?
S3 Na2 Na1 126.68(5) . 1_554 ?
S3 Na2 Na1 53.32(5) 5_675 1_554 ?
Al2 Na2 Na1 97.92(4) 5_676 1_554 ?
Al2 Na2 Na1 82.08(4) 1_554 1_554 ?
S1 Na2 Na1 48.20(3) 5_676 5_676 ?
S1 Na2 Na1 131.80(3) 1_554 5_676 ?
S5 Na2 Na1 65.85(5) 5_675 5_676 ?
S5 Na2 Na1 114.15(5) . 5_676 ?
S3 Na2 Na1 53.32(5) . 5_676 ?
S3 Na2 Na1 126.68(5) 5_675 5_676 ?
Al2 Na2 Na1 82.08(4) 5_676 5_676 ?
Al2 Na2 Na1 97.92(4) 1_554 5_676 ?
Na1 Na2 Na1 180.0 1_554 5_676 ?
S1 Na2 Ba1 70.19(2) 5_676 5_675 ?
S1 Na2 Ba1 109.81(2) 1_554 5_675 ?
S5 Na2 Ba1 54.01(2) 5_675 5_675 ?
S5 Na2 Ba1 125.99(2) . 5_675 ?
S3 Na2 Ba1 125.69(2) . 5_675 ?
S3 Na2 Ba1 54.31(2) 5_675 5_675 ?
Al2 Na2 Ba1 99.40(3) 5_676 5_675 ?
Al2 Na2 Ba1 80.60(3) 1_554 5_675 ?
Na1 Na2 Ba1 104.34(5) 1_554 5_675 ?
Na1 Na2 Ba1 75.66(5) 5_676 5_675 ?
S1 Na1 S1 178.93(15) 7_575 . ?
S1 Na1 S3 90.37(7) 7_575 5_676 ?
S1 Na1 S3 90.37(7) . 5_676 ?
S1 Na1 S2 89.87(6) 7_575 . ?
S1 Na1 S2 89.87(6) . . ?
S3 Na1 S2 149.55(13) 5_676 . ?
S1 Na1 S4 89.47(7) 7_575 1_556 ?
S1 Na1 S4 89.47(7) . 1_556 ?
S3 Na1 S4 145.90(11) 5_676 1_556 ?
S2 Na1 S4 64.55(7) . 1_556 ?
S1 Na1 Na2 127.94(9) 7_575 1_556 ?
S1 Na1 Na2 52.08(4) . 1_556 ?
S3 Na1 Na2 55.07(4) 5_676 1_556 ?
S2 Na1 Na2 140.22(4) . 1_556 ?
S4 Na1 Na2 99.80(8) 1_556 1_556 ?
S1 Na1 Na2 52.08(4) 7_575 3_646 ?
S1 Na1 Na2 127.94(9) . 3_646 ?
S3 Na1 Na2 55.07(4) 5_676 3_646 ?
S2 Na1 Na2 140.22(4) . 3_646 ?
S4 Na1 Na2 99.80(8) 1_556 3_646 ?
Na2 Na1 Na2 75.87(6) 1_556 3_646 ?
S1 Na1 Ba1 55.65(5) 7_575 7_575 ?
S1 Na1 Ba1 124.86(9) . 7_575 ?
S3 Na1 Ba1 104.09(8) 5_676 7_575 ?
S2 Na1 Ba1 52.53(4) . 7_575 ?
S4 Na1 Ba1 103.84(7) 1_556 7_575 ?
Na2 Na1 Ba1 156.20(10) 1_556 7_575 ?
Na2 Na1 Ba1 102.52(3) 3_646 7_575 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.166
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_nbgs
_database_code_depnum_ccdc_archive 'CCDC 1856546'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba0.80 Ga0.80 Na0.80 S2.40'
_chemical_formula_weight         260.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   19.63(2)
_cell_length_b                   8.851(9)
_cell_length_c                   6.869(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1193(2)
_cell_formula_units_Z            10
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1983
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.632
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    12.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3249
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.59
_reflns_number_total             1355
_reflns_number_gt                1103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0292P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0068(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1355
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.33124(2) 1.00987(4) 0.28234(5) 0.01393(14) Uani 1 1 d . . .
Ga1 Ga 0.18763(5) 0.7500 0.26464(12) 0.0117(2) Uani 1 2 d S . .
Ga3 Ga 0.46019(5) 1.2500 0.60962(13) 0.0142(2) Uani 1 2 d S . .
S4 S 0.38930(9) 1.05655(17) 0.7357(2) 0.0149(3) Uani 1 1 d . . .
S5 S 0.25123(11) 0.7500 0.5317(3) 0.0146(5) Uani 1 2 d S . .
S6 S 0.45481(13) 1.2500 0.2847(3) 0.0174(5) Uani 1 2 d S . .
S7 S 0.26084(11) 0.7500 0.0141(3) 0.0130(4) Uani 1 2 d S . .
S8 S 0.44090(12) 0.7500 0.2338(3) 0.0181(5) Uani 1 2 d S . .
Na11 Na 0.3919(3) 0.7500 -0.2637(8) 0.0540(15) Uani 1 2 d S . .
Na14 Na 0.5000 1.0000 0.0000 0.0269(9) Uani 1 2 d S . .


_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 S8 3.167(3) . ?
Ba1 S5 3.178(3) 2_574 ?
Ba1 S7 3.212(3) 2_575 ?
Ba1 S6 3.225(3) . ?
Ba1 S7 3.255(3) . ?
Ba1 S5 3.269(3) . ?
Ba1 S4 3.342(3) . ?
Ba1 Na11 4.053(5) 1_556 ?
Ba1 Ba1 4.251(4) 7_585 ?
Ba1 Ba1 4.600(5) 7_575 ?
Ba1 Ba1 4.690(3) 2_574 ?
Ba1 Ba1 4.690(3) 2_575 ?
Ga1 S5 2.219(3) . ?
Ga1 S7 2.242(3) . ?
Ga1 S4 2.291(2) 8_655 ?
Ga1 S4 2.291(2) 2_574 ?
Ga1 Ba1 3.640(3) 7_575 ?
Ga3 S8 2.219(3) 5_676 ?
Ga3 S6 2.235(3) . ?
Ga3 S4 2.370(2) . ?
Ga3 S4 2.370(2) 7_585 ?
Ga3 Na14 3.563(3) 3_656 ?
Ga3 Na14 3.563(3) 1_556 ?
S4 Ga1 2.291(2) 2_575 ?
S4 Na11 2.714(3) 1_556 ?
S4 Na14 2.875(3) 1_556 ?
S5 Na11 3.097(6) 1_556 ?
S5 Ba1 3.178(3) 8_656 ?
S5 Ba1 3.178(3) 2_575 ?
S5 Ba1 3.269(3) 7_575 ?
S6 Na11 3.013(6) 5_675 ?
S6 Na14 3.083(3) . ?
S6 Na14 3.083(3) 3_655 ?
S6 Ba1 3.225(3) 7_585 ?
S7 Na11 3.202(6) . ?
S7 Ba1 3.212(3) 8_655 ?
S7 Ba1 3.212(3) 2_574 ?
S7 Ba1 3.255(3) 7_575 ?
S8 Ga3 2.219(3) 5_676 ?
S8 Na14 2.970(3) 3_645 ?
S8 Na14 2.970(3) . ?
S8 Ba1 3.167(3) 7_575 ?
Na11 S4 2.714(3) 7_574 ?
Na11 S4 2.714(3) 1_554 ?
Na11 S6 3.013(6) 5_675 ?
Na11 S5 3.097(6) 1_554 ?
Na11 Na14 3.561(4) 3_645 ?
Na11 Ba1 4.053(5) 7_574 ?
Na11 Ba1 4.053(5) 1_554 ?
Na14 S4 2.875(3) 5_676 ?
Na14 S4 2.875(3) 1_554 ?
Na14 S8 2.970(3) 5_675 ?
Na14 S6 3.083(3) 5_675 ?
Na14 Na11 3.561(4) 5_675 ?
Na14 Ga3 3.563(3) 5_676 ?
Na14 Ga3 3.563(3) 1_554 ?
Na14 Ba1 3.839(3) 5_675 ?

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
S8 Ba1 S5 140.76(7) . 2_574 ?
S8 Ba1 S7 156.19(6) . 2_575 ?
S5 Ba1 S7 62.58(8) 2_574 2_575 ?
S8 Ba1 S6 88.17(10) . . ?
S5 Ba1 S6 86.84(8) 2_574 . ?
S7 Ba1 S6 89.12(8) 2_575 . ?
S8 Ba1 S7 73.48(8) . . ?
S5 Ba1 S7 87.12(8) 2_574 . ?
S7 Ba1 S7 120.62(6) 2_575 . ?
S6 Ba1 S7 141.98(6) . . ?
S8 Ba1 S5 82.57(8) . . ?
S5 Ba1 S5 120.64(6) 2_574 . ?
S7 Ba1 S5 86.31(8) 2_575 . ?
S6 Ba1 S5 145.32(6) . . ?
S7 Ba1 S5 66.14(8) . . ?
S8 Ba1 S4 87.49(6) . . ?
S5 Ba1 S4 126.57(6) 2_574 . ?
S7 Ba1 S4 69.40(7) 2_575 . ?
S6 Ba1 S4 69.97(5) . . ?
S7 Ba1 S4 139.43(5) . . ?
S5 Ba1 S4 76.27(7) . . ?
S8 Ba1 Na11 57.96(9) . 1_556 ?
S5 Ba1 Na11 161.03(8) 2_574 1_556 ?
S7 Ba1 Na11 99.16(10) 2_575 1_556 ?
S6 Ba1 Na11 98.60(8) . 1_556 ?
S7 Ba1 Na11 99.16(9) . 1_556 ?
S5 Ba1 Na11 48.61(9) . 1_556 ?
S4 Ba1 Na11 41.68(7) . 1_556 ?
S8 Ba1 Ba1 136.56(5) . 7_585 ?
S5 Ba1 Ba1 48.03(4) 2_574 7_585 ?
S7 Ba1 Ba1 48.57(4) 2_575 7_585 ?
S6 Ba1 Ba1 48.77(5) . 7_585 ?
S7 Ba1 Ba1 134.96(5) . 7_585 ?
S5 Ba1 Ba1 134.71(5) . 7_585 ?
S4 Ba1 Ba1 82.90(3) . 7_585 ?
Na11 Ba1 Ba1 124.57(6) 1_556 7_585 ?
S8 Ba1 Ba1 43.44(5) . 7_575 ?
S5 Ba1 Ba1 131.97(4) 2_574 7_575 ?
S7 Ba1 Ba1 131.43(4) 2_575 7_575 ?
S6 Ba1 Ba1 131.23(5) . 7_575 ?
S7 Ba1 Ba1 45.04(5) . 7_575 ?
S5 Ba1 Ba1 45.29(5) . 7_575 ?
S4 Ba1 Ba1 97.10(3) . 7_575 ?
Na11 Ba1 Ba1 55.43(6) 1_556 7_575 ?
Ba1 Ba1 Ba1 180.00(2) 7_585 7_575 ?
S8 Ba1 Ba1 110.97(6) . 2_574 ?
S5 Ba1 Ba1 44.10(5) 2_574 2_574 ?
S7 Ba1 Ba1 90.29(7) 2_575 2_574 ?
S6 Ba1 Ba1 122.65(5) . 2_574 ?
S7 Ba1 Ba1 43.16(4) . 2_574 ?
S5 Ba1 Ba1 91.77(7) . 2_574 ?
S4 Ba1 Ba1 156.77(3) . 2_574 ?
Na11 Ba1 Ba1 137.89(6) 1_556 2_574 ?
Ba1 Ba1 Ba1 92.134(9) 7_585 2_574 ?
Ba1 Ba1 Ba1 87.866(9) 7_575 2_574 ?
S8 Ba1 Ba1 120.80(5) . 2_575 ?
S5 Ba1 Ba1 94.33(7) 2_574 2_575 ?
S7 Ba1 Ba1 43.87(5) 2_575 2_575 ?
S6 Ba1 Ba1 122.16(5) . 2_575 ?
S7 Ba1 Ba1 95.72(7) . 2_575 ?
S5 Ba1 Ba1 42.58(4) . 2_575 ?
S4 Ba1 Ba1 63.51(7) . 2_575 ?
Na11 Ba1 Ba1 67.36(10) 1_556 2_575 ?
Ba1 Ba1 Ba1 92.134(9) 7_585 2_575 ?
Ba1 Ba1 Ba1 87.866(9) 7_575 2_575 ?
Ba1 Ba1 Ba1 94.16(8) 2_574 2_575 ?
S5 Ga1 S7 105.90(12) . . ?
S5 Ga1 S4 116.25(6) . 8_655 ?
S7 Ga1 S4 110.84(7) . 8_655 ?
S5 Ga1 S4 116.25(6) . 2_574 ?
S7 Ga1 S4 110.84(7) . 2_574 ?
S4 Ga1 S4 96.70(12) 8_655 2_574 ?
S5 Ga1 Ba1 62.40(6) . 7_575 ?
S7 Ga1 Ba1 61.92(6) . 7_575 ?
S4 Ga1 Ba1 92.35(9) 8_655 7_575 ?
S4 Ga1 Ba1 170.15(5) 2_574 7_575 ?
S8 Ga3 S6 121.70(10) 5_676 . ?
S8 Ga3 S4 109.65(8) 5_676 . ?
S6 Ga3 S4 109.71(7) . . ?
S8 Ga3 S4 109.65(8) 5_676 7_585 ?
S6 Ga3 S4 109.71(7) . 7_585 ?
S4 Ga3 S4 92.50(11) . 7_585 ?
S8 Ga3 Na14 56.19(5) 5_676 3_656 ?
S6 Ga3 Na14 139.65(5) . 3_656 ?
S4 Ga3 Na14 107.59(8) . 3_656 ?
S4 Ga3 Na14 53.49(6) 7_585 3_656 ?
S8 Ga3 Na14 56.19(5) 5_676 1_556 ?
S6 Ga3 Na14 139.65(5) . 1_556 ?
S4 Ga3 Na14 53.49(6) . 1_556 ?
S4 Ga3 Na14 107.59(8) 7_585 1_556 ?
Na14 Ga3 Na14 76.77(8) 3_656 1_556 ?
Ga1 S4 Ga3 83.03(10) 2_575 . ?
Ga1 S4 Na11 139.39(14) 2_575 1_556 ?
Ga3 S4 Na11 135.39(14) . 1_556 ?
Ga1 S4 Na14 124.98(7) 2_575 1_556 ?
Ga3 S4 Na14 85.00(8) . 1_556 ?
Na11 S4 Na14 79.11(11) 1_556 1_556 ?
Ga1 S4 Ba1 87.05(6) 2_575 . ?
Ga3 S4 Ba1 87.07(7) . . ?
Na11 S4 Ba1 83.34(12) 1_556 . ?
Na14 S4 Ba1 145.54(6) 1_556 . ?
Ga1 S5 Na11 151.23(14) . 1_556 ?
Ga1 S5 Ba1 99.29(9) . 8_656 ?
Na11 S5 Ba1 102.00(11) 1_556 8_656 ?
Ga1 S5 Ba1 99.29(9) . 2_575 ?
Na11 S5 Ba1 102.00(11) 1_556 2_575 ?
Ba1 S5 Ba1 83.93(9) 8_656 2_575 ?
Ga1 S5 Ba1 80.63(8) . 7_575 ?
Na11 S5 Ba1 79.04(10) 1_556 7_575 ?
Ba1 S5 Ba1 93.32(7) 8_656 7_575 ?
Ba1 S5 Ba1 177.21(6) 2_575 7_575 ?
Ga1 S5 Ba1 80.63(8) . . ?
Na11 S5 Ba1 79.03(10) 1_556 . ?
Ba1 S5 Ba1 177.21(6) 8_656 . ?
Ba1 S5 Ba1 93.32(7) 2_575 . ?
Ba1 S5 Ba1 89.42(9) 7_575 . ?
Ga3 S6 Na11 90.03(13) . 5_675 ?
Ga3 S6 Na14 128.31(6) . . ?
Na11 S6 Na14 71.48(8) 5_675 . ?
Ga3 S6 Na14 128.31(6) . 3_655 ?
Na11 S6 Na14 71.48(8) 5_675 3_655 ?
Na14 S6 Na14 91.72(10) . 3_655 ?
Ga3 S6 Ba1 92.32(6) . . ?
Na11 S6 Ba1 138.67(5) 5_675 . ?
Na14 S6 Ba1 74.94(6) . . ?
Na14 S6 Ba1 133.33(8) 3_655 . ?
Ga3 S6 Ba1 92.32(6) . 7_585 ?
Na11 S6 Ba1 138.67(5) 5_675 7_585 ?
Na14 S6 Ba1 133.33(8) . 7_585 ?
Na14 S6 Ba1 74.94(6) 3_655 7_585 ?
Ba1 S6 Ba1 82.46(10) . 7_585 ?
Ga1 S7 Na11 166.44(13) . . ?
Ga1 S7 Ba1 91.14(9) . 8_655 ?
Na11 S7 Ba1 99.00(10) . 8_655 ?
Ga1 S7 Ba1 91.14(9) . 2_574 ?
Na11 S7 Ba1 99.00(10) . 2_574 ?
Ba1 S7 Ba1 82.85(9) 8_655 2_574 ?
Ga1 S7 Ba1 80.65(8) . . ?
Na11 S7 Ba1 89.80(10) . . ?
Ba1 S7 Ba1 170.74(7) 8_655 . ?
Ba1 S7 Ba1 92.97(7) 2_574 . ?
Ga1 S7 Ba1 80.65(8) . 7_575 ?
Na11 S7 Ba1 89.80(10) . 7_575 ?
Ba1 S7 Ba1 92.97(7) 8_655 7_575 ?
Ba1 S7 Ba1 170.74(7) 2_574 7_575 ?
Ba1 S7 Ba1 89.93(9) . 7_575 ?
Ga3 S8 Na14 85.44(8) 5_676 3_645 ?
Ga3 S8 Na14 85.44(8) 5_676 . ?
Na14 S8 Na14 96.32(10) 3_645 . ?
Ga3 S8 Ba1 122.91(7) 5_676 7_575 ?
Na14 S8 Ba1 77.37(7) 3_645 7_575 ?
Na14 S8 Ba1 149.69(8) . 7_575 ?
Ga3 S8 Ba1 122.91(7) 5_676 . ?
Na14 S8 Ba1 149.69(8) 3_645 . ?
Na14 S8 Ba1 77.37(7) . . ?
Ba1 S8 Ba1 93.13(11) 7_575 . ?
S4 Na11 S4 177.9(2) 7_574 1_554 ?
S4 Na11 S6 91.05(11) 7_574 5_675 ?
S4 Na11 S6 91.05(11) 1_554 5_675 ?
S4 Na11 S5 89.02(11) 7_574 1_554 ?
S4 Na11 S5 89.02(11) 1_554 1_554 ?
S6 Na11 S5 150.3(2) 5_675 1_554 ?
S4 Na11 S7 89.20(12) 7_574 . ?
S4 Na11 S7 89.20(12) 1_554 . ?
S6 Na11 S7 146.2(2) 5_675 . ?
S5 Na11 S7 63.57(13) 1_554 . ?
S4 Na11 Na14 52.45(7) 7_574 3_645 ?
S4 Na11 Na14 129.27(16) 1_554 3_645 ?
S6 Na11 Na14 55.18(8) 5_675 3_645 ?
S5 Na11 Na14 139.64(8) 1_554 3_645 ?
S7 Na11 Na14 100.11(14) . 3_645 ?
S4 Na11 Ba1 54.98(8) 7_574 7_574 ?
S4 Na11 Ba1 124.11(16) 1_554 7_574 ?
S6 Na11 Ba1 104.85(13) 5_675 7_574 ?
S5 Na11 Ba1 52.36(8) 1_554 7_574 ?
S7 Na11 Ba1 102.87(13) . 7_574 ?
Na14 Na11 Ba1 102.34(8) 3_645 7_574 ?
S4 Na11 Ba1 124.11(16) 7_574 1_554 ?
S4 Na11 Ba1 54.98(8) 1_554 1_554 ?
S6 Na11 Ba1 104.85(13) 5_675 1_554 ?
S5 Na11 Ba1 52.36(8) 1_554 1_554 ?
S7 Na11 Ba1 102.87(13) . 1_554 ?
Na14 Na11 Ba1 156.75(16) 3_645 1_554 ?
Ba1 Na11 Ba1 69.14(11) 7_574 1_554 ?
S4 Na14 S4 180.00(4) 5_676 1_554 ?
S4 Na14 S8 100.14(8) 5_676 5_675 ?
S4 Na14 S8 79.86(8) 1_554 5_675 ?
S4 Na14 S8 79.86(8) 5_676 . ?
S4 Na14 S8 100.14(8) 1_554 . ?
S8 Na14 S8 180.0 5_675 . ?
S4 Na14 S6 93.33(8) 5_676 5_675 ?
S4 Na14 S6 86.67(8) 1_554 5_675 ?
S8 Na14 S6 94.55(9) 5_675 5_675 ?
S8 Na14 S6 85.45(9) . 5_675 ?
S4 Na14 S6 86.67(8) 5_676 . ?
S4 Na14 S6 93.33(8) 1_554 . ?
S8 Na14 S6 85.45(9) 5_675 . ?
S8 Na14 S6 94.55(9) . . ?
S6 Na14 S6 180.00(9) 5_675 . ?
S4 Na14 Na11 48.44(8) 5_676 5_675 ?
S4 Na14 Na11 131.56(8) 1_554 5_675 ?
S8 Na14 Na11 65.12(11) 5_675 5_675 ?
S8 Na14 Na11 114.88(11) . 5_675 ?
S6 Na14 Na11 126.66(11) 5_675 5_675 ?
S6 Na14 Na11 53.34(11) . 5_675 ?
S4 Na14 Ga3 41.50(4) 5_676 5_676 ?
S4 Na14 Ga3 138.50(4) 1_554 5_676 ?
S8 Na14 Ga3 141.62(6) 5_675 5_676 ?
S8 Na14 Ga3 38.38(6) . 5_676 ?
S6 Na14 Ga3 88.20(8) 5_675 5_676 ?
S6 Na14 Ga3 91.80(8) . 5_676 ?
Na11 Na14 Ga3 82.67(9) 5_675 5_676 ?
S4 Na14 Ga3 138.50(4) 5_676 1_554 ?
S4 Na14 Ga3 41.50(4) 1_554 1_554 ?
S8 Na14 Ga3 38.38(6) 5_675 1_554 ?
S8 Na14 Ga3 141.62(6) . 1_554 ?
S6 Na14 Ga3 91.80(8) 5_675 1_554 ?
S6 Na14 Ga3 88.20(8) . 1_554 ?
Na11 Na14 Ga3 97.33(9) 5_675 1_554 ?
Ga3 Na14 Ga3 180.0 5_676 1_554 ?
S4 Na14 Ba1 70.31(8) 5_676 5_675 ?
S4 Na14 Ba1 109.69(8) 1_554 5_675 ?
S8 Na14 Ba1 53.62(5) 5_675 5_675 ?
S8 Na14 Ba1 126.38(5) . 5_675 ?
S6 Na14 Ba1 54.21(5) 5_675 5_675 ?
S6 Na14 Ba1 125.79(5) . 5_675 ?
Na11 Na14 Ba1 75.93(11) 5_675 5_675 ?
Ga3 Na14 Ba1 100.19(5) 5_676 5_675 ?
Ga3 Na14 Ba1 79.81(5) 1_554 5_675 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.257
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_22
_database_code_depnum_ccdc_archive 'CCDC 1856547'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba0.73 Ga0.73 Na0.73 Se2.18'
_chemical_formula_weight         339.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   20.461(13)
_cell_length_b                   9.177(6)
_cell_length_c                   7.177(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1347.6(14)
_cell_formula_units_Z            11
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1274
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.603
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    25.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7885
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.56
_reflns_number_total             1652
_reflns_number_gt                1307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0080P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1652
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.329827(19) 1.01036(4) 0.28085(5) 0.01697(11) Uani 1 1 d . . .
Ga1 Ga 0.18969(5) 0.7500 0.26033(12) 0.0136(2) Uani 1 2 d S . .
Ga2 Ga 0.45818(5) 1.2500 0.60613(12) 0.0168(2) Uani 1 2 d S . .
Se4 Se 0.38838(3) 1.05286(6) 0.73418(8) 0.01748(15) Uani 1 1 d . . .
Se5 Se 0.25268(4) 0.7500 0.53304(11) 0.01578(19) Uani 1 2 d S . .
Se6 Se 0.45220(4) 1.2500 0.27486(11) 0.0185(2) Uani 1 2 d S . .
Se7 Se 0.26410(4) 0.7500 0.00785(11) 0.01569(19) Uani 1 2 d S . .
Se8 Se 0.43964(4) 0.7500 0.24138(12) 0.0188(2) Uani 1 2 d S . .
Na1 Na 0.3993(2) 0.7500 -0.3090(7) 0.0587(14) Uani 1 2 d S . .
Na2 Na 0.5000 1.0000 0.0000 0.0312(9) Uani 1 2 d S . .


_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 Se8 3.2920(16) . ?
Ba1 Se5 3.2938(14) 2_574 ?
Ba1 Se6 3.3327(17) . ?
Ba1 Se7 3.3442(14) 2_575 ?
Ba1 Se7 3.3699(14) . ?
Ba1 Se5 3.3877(14) . ?
Ba1 Se4 3.489(2) . ?
Ba1 Na1 4.049(4) 1_556 ?
Ba1 Ba1 4.398(3) 7_585 ?
Ba1 Ba1 4.779(3) 7_575 ?
Ga1 Se5 2.3436(16) . ?
Ga1 Se7 2.3669(16) . ?
Ga1 Se4 2.4206(14) 8_655 ?
Ga1 Se4 2.4206(14) 2_574 ?
Ga1 Ba1 3.7353(18) 7_575 ?
Ga2 Se8 2.3598(17) 5_676 ?
Ga2 Se6 2.3808(19) . ?
Ga2 Se4 2.4814(13) 7_585 ?
Ga2 Se4 2.4814(13) . ?
Ga2 Na1 3.612(6) 5_675 ?
Se4 Ga1 2.4206(14) 2_575 ?
Se4 Na1 2.8055(19) 1_556 ?
Se4 Na2 3.0152(14) 1_556 ?
Se5 Na1 3.208(5) 1_556 ?
Se5 Ba1 3.2938(14) 2_575 ?
Se5 Ba1 3.2938(14) 8_656 ?
Se5 Ba1 3.3877(14) 7_575 ?
Se6 Na1 3.047(5) 5_675 ?
Se6 Na2 3.1799(14) . ?
Se6 Na2 3.1799(14) 3_655 ?
Se6 Ba1 3.3327(17) 7_585 ?
Se7 Ba1 3.3442(14) 8_655 ?
Se7 Ba1 3.3442(14) 2_574 ?
Se7 Ba1 3.3699(15) 7_575 ?
Se8 Ga2 2.3598(17) 5_676 ?
Se8 Na2 3.1289(14) . ?
Se8 Na2 3.1289(14) 3_645 ?
Se8 Ba1 3.2920(16) 7_575 ?
Se8 Na1 3.331(5) 1_556 ?
Na1 Se4 2.8055(19) 1_554 ?
Na1 Se4 2.8055(19) 7_574 ?
Na1 Se6 3.047(5) 5_675 ?
Na1 Se5 3.208(5) 1_554 ?
Na1 Se8 3.331(5) 1_554 ?
Na1 Ga2 3.612(6) 5_675 ?
Na1 Na2 3.798(4) . ?
Na1 Na2 3.798(4) 3_645 ?
Na1 Ba1 4.049(4) 7_574 ?
Na1 Ba1 4.049(4) 1_554 ?
Na2 Se4 3.0152(14) 1_554 ?
Na2 Se4 3.0152(14) 5_676 ?
Na2 Se8 3.1289(13) 5_675 ?
Na2 Se6 3.1799(14) 5_675 ?
Na2 Na1 3.798(4) 5_675 ?
Na2 Ba1 4.024(2) 5_675 ?

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
Se8 Ba1 Se5 141.99(3) . 2_574 ?
Se8 Ba1 Se6 88.00(5) . . ?
Se5 Ba1 Se6 86.42(5) 2_574 . ?
Se8 Ba1 Se7 155.70(3) . 2_575 ?
Se5 Ba1 Se7 61.93(4) 2_574 2_575 ?
Se6 Ba1 Se7 90.23(5) . 2_575 ?
Se8 Ba1 Se7 73.01(4) . . ?
Se5 Ba1 Se7 87.41(5) 2_574 . ?
Se6 Ba1 Se7 139.48(3) . . ?
Se7 Ba1 Se7 121.34(4) 2_575 . ?
Se8 Ba1 Se5 81.50(4) . . ?
Se5 Ba1 Se5 121.37(4) 2_574 . ?
Se6 Ba1 Se5 145.32(3) . . ?
Se7 Ba1 Se5 86.31(5) 2_575 . ?
Se7 Ba1 Se5 67.96(4) . . ?
Se8 Ba1 Se4 85.81(3) . . ?
Se5 Ba1 Se4 127.22(3) 2_574 . ?
Se6 Ba1 Se4 71.36(2) . . ?
Se7 Ba1 Se4 70.70(3) 2_575 . ?
Se7 Ba1 Se4 139.33(2) . . ?
Se5 Ba1 Se4 74.96(4) . . ?
Se8 Ba1 Na1 52.74(7) . 1_556 ?
Se5 Ba1 Na1 165.13(7) 2_574 1_556 ?
Se6 Ba1 Na1 97.75(7) . 1_556 ?
Se7 Ba1 Na1 103.63(8) 2_575 1_556 ?
Se7 Ba1 Na1 98.31(6) . 1_556 ?
Se5 Ba1 Na1 50.14(7) . 1_556 ?
Se4 Ba1 Na1 42.90(5) . 1_556 ?
Se8 Ba1 Ba1 136.53(3) . 7_585 ?
Se5 Ba1 Ba1 48.11(2) 2_574 7_585 ?
Se6 Ba1 Ba1 48.71(3) . 7_585 ?
Se7 Ba1 Ba1 48.88(2) 2_575 7_585 ?
Se7 Ba1 Ba1 135.15(2) . 7_585 ?
Se5 Ba1 Ba1 134.85(2) . 7_585 ?
Se4 Ba1 Ba1 83.582(11) . 7_585 ?
Na1 Ba1 Ba1 126.16(4) 1_556 7_585 ?
Se8 Ba1 Ba1 43.47(3) . 7_575 ?
Se5 Ba1 Ba1 131.89(2) 2_574 7_575 ?
Se6 Ba1 Ba1 131.29(3) . 7_575 ?
Se7 Ba1 Ba1 131.12(2) 2_575 7_575 ?
Se7 Ba1 Ba1 44.85(2) . 7_575 ?
Se5 Ba1 Ba1 45.15(2) . 7_575 ?
Se4 Ba1 Ba1 96.418(11) . 7_575 ?
Na1 Ba1 Ba1 53.84(4) 1_556 7_575 ?
Ba1 Ba1 Ba1 180.0 7_585 7_575 ?
Se5 Ga1 Se7 106.60(7) . . ?
Se5 Ga1 Se4 115.32(4) . 8_655 ?
Se7 Ga1 Se4 111.41(4) . 8_655 ?
Se5 Ga1 Se4 115.32(4) . 2_574 ?
Se7 Ga1 Se4 111.41(4) . 2_574 ?
Se4 Ga1 Se4 96.73(7) 8_655 2_574 ?
Se5 Ga1 Ba1 62.93(3) . 7_575 ?
Se7 Ga1 Ba1 62.38(3) . 7_575 ?
Se4 Ga1 Ba1 91.81(5) 8_655 7_575 ?
Se4 Ga1 Ba1 170.99(3) 2_574 7_575 ?
Se8 Ga2 Se6 120.58(5) 5_676 . ?
Se8 Ga2 Se4 109.76(4) 5_676 7_585 ?
Se6 Ga2 Se4 109.90(4) . 7_585 ?
Se8 Ga2 Se4 109.76(4) 5_676 . ?
Se6 Ga2 Se4 109.90(4) . . ?
Se4 Ga2 Se4 93.62(6) 7_585 . ?
Se8 Ga2 Na1 63.82(9) 5_676 5_675 ?
Se6 Ga2 Na1 56.76(8) . 5_675 ?
Se4 Ga2 Na1 133.09(3) 7_585 5_675 ?
Se4 Ga2 Na1 133.09(3) . 5_675 ?
Ga1 Se4 Ga2 82.16(5) 2_575 . ?
Ga1 Se4 Na1 143.30(11) 2_575 1_556 ?
Ga2 Se4 Na1 129.44(11) . 1_556 ?
Ga1 Se4 Na2 124.82(4) 2_575 1_556 ?
Ga2 Se4 Na2 85.16(4) . 1_556 ?
Na1 Se4 Na2 81.37(9) 1_556 1_556 ?
Ga1 Se4 Ba1 85.94(3) 2_575 . ?
Ga2 Se4 Ba1 86.20(4) . . ?
Na1 Se4 Ba1 79.27(10) 1_556 . ?
Na2 Se4 Ba1 146.32(2) 1_556 . ?
Ga1 Se5 Na1 144.06(10) . 1_556 ?
Ga1 Se5 Ba1 99.74(5) . 2_575 ?
Na1 Se5 Ba1 106.77(7) 1_556 2_575 ?
Ga1 Se5 Ba1 99.74(5) . 8_656 ?
Na1 Se5 Ba1 106.77(7) 1_556 8_656 ?
Ba1 Se5 Ba1 83.77(5) 2_575 8_656 ?
Ga1 Se5 Ba1 79.05(4) . . ?
Na1 Se5 Ba1 75.70(7) 1_556 . ?
Ba1 Se5 Ba1 93.24(4) 2_575 . ?
Ba1 Se5 Ba1 176.56(3) 8_656 . ?
Ga1 Se5 Ba1 79.05(4) . 7_575 ?
Na1 Se5 Ba1 75.70(7) 1_556 7_575 ?
Ba1 Se5 Ba1 176.56(3) 2_575 7_575 ?
Ba1 Se5 Ba1 93.24(4) 8_656 7_575 ?
Ba1 Se5 Ba1 89.70(5) . 7_575 ?
Ga2 Se6 Na1 82.44(10) . 5_675 ?
Ga2 Se6 Na2 127.14(3) . . ?
Na1 Se6 Na2 75.13(7) 5_675 . ?
Ga2 Se6 Na2 127.14(3) . 3_655 ?
Na1 Se6 Na2 75.13(7) 5_675 3_655 ?
Na2 Se6 Na2 92.35(5) . 3_655 ?
Ga2 Se6 Ba1 91.47(3) . . ?
Na1 Se6 Ba1 138.40(3) 5_675 . ?
Na2 Se6 Ba1 76.29(4) . . ?
Na2 Se6 Ba1 135.66(3) 3_655 . ?
Ga2 Se6 Ba1 91.47(3) . 7_585 ?
Na1 Se6 Ba1 138.40(3) 5_675 7_585 ?
Na2 Se6 Ba1 135.66(3) . 7_585 ?
Na2 Se6 Ba1 76.29(4) 3_655 7_585 ?
Ba1 Se6 Ba1 82.58(6) . 7_585 ?
Ga1 Se7 Ba1 90.19(5) . 8_655 ?
Ga1 Se7 Ba1 90.19(5) . 2_574 ?
Ba1 Se7 Ba1 82.23(5) 8_655 2_574 ?
Ga1 Se7 Ba1 79.14(4) . . ?
Ba1 Se7 Ba1 168.19(3) 8_655 . ?
Ba1 Se7 Ba1 92.66(4) 2_574 . ?
Ga1 Se7 Ba1 79.14(4) . 7_575 ?
Ba1 Se7 Ba1 92.66(4) 8_655 7_575 ?
Ba1 Se7 Ba1 168.19(3) 2_574 7_575 ?
Ba1 Se7 Ba1 90.31(5) . 7_575 ?
Ga2 Se8 Na2 84.67(4) 5_676 . ?
Ga2 Se8 Na2 84.67(4) 5_676 3_645 ?
Na2 Se8 Na2 94.32(5) . 3_645 ?
Ga2 Se8 Ba1 124.39(3) 5_676 7_575 ?
Na2 Se8 Ba1 148.12(3) . 7_575 ?
Na2 Se8 Ba1 77.58(4) 3_645 7_575 ?
Ga2 Se8 Ba1 124.39(3) 5_676 . ?
Na2 Se8 Ba1 77.58(4) . . ?
Na2 Se8 Ba1 148.12(3) 3_645 . ?
Ba1 Se8 Ba1 93.07(6) 7_575 . ?
Ga2 Se8 Na1 76.70(9) 5_676 1_556 ?
Na2 Se8 Na1 129.36(4) . 1_556 ?
Na2 Se8 Na1 129.36(4) 3_645 1_556 ?
Ba1 Se8 Na1 75.39(6) 7_575 1_556 ?
Ba1 Se8 Na1 75.39(6) . 1_556 ?
Se4 Na1 Se4 164.3(2) 1_554 7_574 ?
Se4 Na1 Se6 94.06(10) 1_554 5_675 ?
Se4 Na1 Se6 94.06(10) 7_574 5_675 ?
Se4 Na1 Se5 87.95(10) 1_554 1_554 ?
Se4 Na1 Se5 87.95(10) 7_574 1_554 ?
Se6 Na1 Se5 163.91(18) 5_675 1_554 ?
Se4 Na1 Se8 97.28(10) 1_554 1_554 ?
Se4 Na1 Se8 97.28(10) 7_574 1_554 ?
Se6 Na1 Se8 80.28(12) 5_675 1_554 ?
Se5 Na1 Se8 83.63(11) 1_554 1_554 ?
Se4 Na1 Ga2 97.46(11) 1_554 5_675 ?
Se4 Na1 Ga2 97.46(11) 7_574 5_675 ?
Se6 Na1 Ga2 40.80(7) 5_675 5_675 ?
Se5 Na1 Ga2 123.11(15) 1_554 5_675 ?
Se8 Na1 Ga2 39.48(6) 1_554 5_675 ?
Se4 Na1 Na2 51.72(6) 1_554 . ?
Se4 Na1 Na2 125.26(14) 7_574 . ?
Se6 Na1 Na2 54.02(7) 5_675 . ?
Se5 Na1 Na2 135.53(9) 1_554 . ?
Se8 Na1 Na2 115.57(12) 1_554 . ?
Ga2 Na1 Na2 84.67(10) 5_675 . ?
Se4 Na1 Na2 125.26(14) 1_554 3_645 ?
Se4 Na1 Na2 51.72(6) 7_574 3_645 ?
Se6 Na1 Na2 54.02(7) 5_675 3_645 ?
Se5 Na1 Na2 135.53(9) 1_554 3_645 ?
Se8 Na1 Na2 115.57(12) 1_554 3_645 ?
Ga2 Na1 Na2 84.67(10) 5_675 3_645 ?
Na2 Na1 Na2 74.33(9) . 3_645 ?
Se4 Na1 Ba1 129.55(13) 1_554 7_574 ?
Se4 Na1 Ba1 57.84(6) 7_574 7_574 ?
Se6 Na1 Ba1 114.12(12) 5_675 7_574 ?
Se5 Na1 Ba1 54.16(6) 1_554 7_574 ?
Se8 Na1 Ba1 51.87(7) 1_554 7_574 ?
Ga2 Na1 Ba1 81.62(10) 5_675 7_574 ?
Na2 Na1 Ba1 166.27(15) . 7_574 ?
Na2 Na1 Ba1 104.99(5) 3_645 7_574 ?
Se4 Na1 Ba1 57.84(6) 1_554 1_554 ?
Se4 Na1 Ba1 129.55(13) 7_574 1_554 ?
Se6 Na1 Ba1 114.12(12) 5_675 1_554 ?
Se5 Na1 Ba1 54.16(6) 1_554 1_554 ?
Se8 Na1 Ba1 51.87(7) 1_554 1_554 ?
Ga2 Na1 Ba1 81.62(10) 5_675 1_554 ?
Na2 Na1 Ba1 104.99(5) . 1_554 ?
Na2 Na1 Ba1 166.27(15) 3_645 1_554 ?
Ba1 Na1 Ba1 72.32(9) 7_574 1_554 ?
Se4 Na2 Se4 180.00(2) 1_554 5_676 ?
Se4 Na2 Se8 99.75(4) 1_554 . ?
Se4 Na2 Se8 80.25(4) 5_676 . ?
Se4 Na2 Se8 80.25(4) 1_554 5_675 ?
Se4 Na2 Se8 99.75(4) 5_676 5_675 ?
Se8 Na2 Se8 180.000(1) . 5_675 ?
Se4 Na2 Se6 92.49(4) 1_554 . ?
Se4 Na2 Se6 87.51(4) 5_676 . ?
Se8 Na2 Se6 93.68(5) . . ?
Se8 Na2 Se6 86.32(5) 5_675 . ?
Se4 Na2 Se6 87.51(4) 1_554 5_675 ?
Se4 Na2 Se6 92.49(4) 5_676 5_675 ?
Se8 Na2 Se6 86.32(5) . 5_675 ?
Se8 Na2 Se6 93.68(5) 5_675 5_675 ?
Se6 Na2 Se6 180.0 . 5_675 ?
Se4 Na2 Na1 46.92(5) 1_554 . ?
Se4 Na2 Na1 133.08(5) 5_676 . ?
Se8 Na2 Na1 70.51(8) . . ?
Se8 Na2 Na1 109.49(8) 5_675 . ?
Se6 Na2 Na1 129.15(8) . . ?
Se6 Na2 Na1 50.85(8) 5_675 . ?
Se4 Na2 Na1 133.08(5) 1_554 5_675 ?
Se4 Na2 Na1 46.92(5) 5_676 5_675 ?
Se8 Na2 Na1 109.49(8) . 5_675 ?
Se8 Na2 Na1 70.51(8) 5_675 5_675 ?
Se6 Na2 Na1 50.85(8) . 5_675 ?
Se6 Na2 Na1 129.15(8) 5_675 5_675 ?
Na1 Na2 Na1 180.0 . 5_675 ?
Se4 Na2 Ba1 110.01(5) 1_554 5_675 ?
Se4 Na2 Ba1 69.99(5) 5_676 5_675 ?
Se8 Na2 Ba1 126.98(2) . 5_675 ?
Se8 Na2 Ba1 53.02(2) 5_675 5_675 ?
Se6 Na2 Ba1 126.43(2) . 5_675 ?
Se6 Na2 Ba1 53.57(2) 5_675 5_675 ?
Na1 Na2 Ba1 99.35(9) . 5_675 ?
Na1 Na2 Ba1 80.65(9) 5_675 5_675 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.245
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_33
_database_code_depnum_ccdc_archive 'CCDC 1856545'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.73 Ba0.73 Na0.73 Se2.18'
_chemical_formula_weight         308.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   20.384(6)
_cell_length_b                   9.171(3)
_cell_length_c                   7.162(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1338.8(6)
_cell_formula_units_Z            11
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1753
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    22.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7837
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.46
_reflns_number_total             1627
_reflns_number_gt                1356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0148P)²+0.4137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00137(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1627
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0480
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.330367(13) 0.01039(3) 0.27492(4) 0.01523(9) Uani 1 1 d . . .
Se1 Se 0.45286(3) 0.2500 0.28001(9) 0.01763(16) Uani 1 2 d S . .
Se2 Se 0.38833(2) 0.05364(5) 0.73297(6) 0.01610(13) Uani 1 1 d . . .
Se3 Se 0.44085(3) -0.2500 0.24210(9) 0.01781(16) Uani 1 2 d S . .
Se4 Se 0.24797(3) 0.2500 0.02479(8) 0.01449(15) Uani 1 2 d S . .
Se5 Se 0.23811(3) 0.2500 0.50623(8) 0.01367(15) Uani 1 2 d S . .
Al1 Al 0.45694(9) 0.2500 0.6091(3) 0.0145(4) Uani 1 2 d S . .
Al2 Al 0.18822(9) -0.2500 0.2560(2) 0.0127(4) Uani 1 2 d S . .
Na1 Na 0.39755(17) -0.2500 0.6917(6) 0.0551(11) Uani 1 2 d S . .
Na2 Na 0.5000 0.0000 0.0000 0.0296(7) Uani 1 2 d S . .


_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 Se3 3.2909(8) . ?
Ba1 Se4 3.2952(8) . ?
Ba1 Se1 3.3264(9) . ?
Ba1 Se5 3.3332(8) . ?
Ba1 Se5 3.3696(8) 2_554 ?
Ba1 Se4 3.3846(8) 2 ?
Ba1 Se2 3.5092(10) . ?
Ba1 Al2 3.7572(16) . ?
Ba1 Na1 4.060(3) . ?
Ba1 Ba1 4.3951(13) 7_565 ?
Ba1 Ba1 4.7763(14) 7 ?
Se1 Al1 2.358(2) . ?
Se1 Na1 3.056(4) 5_656 ?
Se1 Na2 3.1940(7) . ?
Se1 Na2 3.1940(7) 3_655 ?
Se1 Ba1 3.3264(9) 7_565 ?
Se2 Al2 2.3887(14) 2 ?
Se2 Al1 2.4464(14) . ?
Se2 Na1 2.8068(10) . ?
Se2 Na2 3.0133(7) 1_556 ?
Se3 Al1 2.340(2) 5_656 ?
Se3 Na2 3.1172(7) 3_645 ?
Se3 Na2 3.1172(7) . ?
Se3 Ba1 3.2909(8) 7 ?
Se3 Na1 3.339(4) . ?
Se4 Al2 2.323(2) 2_554 ?
Se4 Na1 3.198(4) 2_554 ?
Se4 Ba1 3.2952(8) 7_565 ?
Se4 Ba1 3.3846(8) 2_554 ?
Se4 Ba1 3.3846(8) 8_665 ?
Se5 Al2 2.336(2) 2 ?
Se5 Ba1 3.3332(8) 7_565 ?
Se5 Ba1 3.3696(8) 8_666 ?
Se5 Ba1 3.3696(8) 2 ?
Al1 Se3 2.340(2) 5_656 ?
Al1 Se2 2.4464(14) 7_565 ?
Al2 Se4 2.323(2) 2 ?
Al2 Se5 2.336(2) 2_554 ?
Al2 Se2 2.3887(14) 8_655 ?
Al2 Se2 2.3887(14) 2_554 ?
Al2 Ba1 3.7572(16) 7 ?
Na1 Se2 2.8068(10) 7 ?
Na1 Se1 3.056(4) 5_656 ?
Na1 Se4 3.198(4) 2 ?
Na1 Na2 3.807(3) 1_556 ?
Na1 Na2 3.807(3) 3_646 ?
Na1 Ba1 4.060(3) 7 ?
Na2 Se2 3.0133(7) 5_656 ?
Na2 Se2 3.0133(7) 1_554 ?
Na2 Se3 3.1172(7) 5_655 ?
Na2 Se1 3.1940(7) 5_655 ?
Na2 Na1 3.807(3) 5_656 ?
Na2 Na1 3.807(3) 1_554 ?
Na2 Ba1 3.9801(9) 5_655 ?

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
Se3 Ba1 Se4 142.55(2) . . ?
Se3 Ba1 Se1 88.08(3) . . ?
Se4 Ba1 Se1 87.02(2) . . ?
Se3 Ba1 Se5 154.16(2) . . ?
Se4 Ba1 Se5 62.80(2) . . ?
Se1 Ba1 Se5 89.00(2) . . ?
Se3 Ba1 Se5 74.24(2) . 2_554 ?
Se4 Ba1 Se5 87.20(2) . 2_554 ?
Se1 Ba1 Se5 141.760(19) . 2_554 ?
Se5 Ba1 Se5 121.156(18) . 2_554 ?
Se3 Ba1 Se4 81.29(2) . 2 ?
Se4 Ba1 Se4 121.164(18) . 2 ?
Se1 Ba1 Se4 144.535(19) . 2 ?
Se5 Ba1 Se4 86.34(2) . 2 ?
Se5 Ba1 Se4 66.82(2) 2_554 2 ?
Se3 Ba1 Se2 85.318(17) . . ?
Se4 Ba1 Se2 127.185(17) . . ?
Se1 Ba1 Se2 70.264(16) . . ?
Se5 Ba1 Se2 69.565(19) . . ?
Se5 Ba1 Se2 138.886(16) 2_554 . ?
Se4 Ba1 Se2 75.189(19) 2 . ?
Se3 Ba1 Al2 93.66(3) . . ?
Se4 Ba1 Al2 90.65(3) . . ?
Se1 Ba1 Al2 177.66(3) . . ?
Se5 Ba1 Al2 90.11(3) . . ?
Se5 Ba1 Al2 37.77(3) 2_554 . ?
Se4 Ba1 Al2 37.50(3) 2 . ?
Se2 Ba1 Al2 111.42(3) . . ?
Se3 Ba1 Na1 52.76(5) . . ?
Se4 Ba1 Na1 164.51(6) . . ?
Se1 Ba1 Na1 97.32(4) . . ?
Se5 Ba1 Na1 102.28(5) . . ?
Se5 Ba1 Na1 98.20(4) 2_554 . ?
Se4 Ba1 Na1 49.87(5) 2 . ?
Se2 Ba1 Na1 42.76(4) . . ?
Al2 Ba1 Na1 84.99(5) . . ?
Se3 Ba1 Ba1 136.526(14) . 7_565 ?
Se4 Ba1 Ba1 48.173(13) . 7_565 ?
Se1 Ba1 Ba1 48.652(14) . 7_565 ?
Se5 Ba1 Ba1 48.754(13) . 7_565 ?
Se5 Ba1 Ba1 135.132(13) 2_554 7_565 ?
Se4 Ba1 Ba1 134.878(13) 2 7_565 ?
Se2 Ba1 Ba1 83.510(9) . 7_565 ?
Al2 Ba1 Ba1 129.47(2) . 7_565 ?
Na1 Ba1 Ba1 126.03(3) . 7_565 ?
Se3 Ba1 Ba1 43.474(14) . 7 ?
Se4 Ba1 Ba1 131.827(13) . 7 ?
Se1 Ba1 Ba1 131.348(14) . 7 ?
Se5 Ba1 Ba1 131.246(13) . 7 ?
Se5 Ba1 Ba1 44.867(13) 2_554 7 ?
Se4 Ba1 Ba1 45.122(13) 2 7 ?
Se2 Ba1 Ba1 96.490(9) . 7 ?
Al2 Ba1 Ba1 50.53(2) . 7 ?
Na1 Ba1 Ba1 53.97(3) . 7 ?
Ba1 Ba1 Ba1 180.000(14) 7_565 7 ?
Al1 Se1 Na1 84.18(9) . 5_656 ?
Al1 Se1 Na2 128.09(3) . . ?
Na1 Se1 Na2 75.02(6) 5_656 . ?
Al1 Se1 Na2 128.09(3) . 3_655 ?
Na1 Se1 Na2 75.02(6) 5_656 3_655 ?
Na2 Se1 Na2 91.76(3) . 3_655 ?
Al1 Se1 Ba1 92.14(4) . . ?
Na1 Se1 Ba1 138.565(15) 5_656 . ?
Na2 Se1 Ba1 75.207(17) . . ?
Na2 Se1 Ba1 133.88(2) 3_655 . ?
Al1 Se1 Ba1 92.14(4) . 7_565 ?
Na1 Se1 Ba1 138.565(15) 5_656 7_565 ?
Na2 Se1 Ba1 133.88(2) . 7_565 ?
Na2 Se1 Ba1 75.207(17) 3_655 7_565 ?
Ba1 Se1 Ba1 82.70(3) . 7_565 ?
Al2 Se2 Al1 81.00(5) 2 . ?
Al2 Se2 Na1 143.04(8) 2 . ?
Al1 Se2 Na1 130.84(9) . . ?
Al2 Se2 Na2 124.94(5) 2 1_556 ?
Al1 Se2 Na2 85.33(5) . 1_556 ?
Na1 Se2 Na2 81.62(7) . 1_556 ?
Al2 Se2 Ba1 85.98(5) 2 . ?
Al1 Se2 Ba1 86.38(5) . . ?
Na1 Se2 Ba1 79.16(8) . . ?
Na2 Se2 Ba1 146.011(17) 1_556 . ?
Al1 Se3 Na2 84.77(4) 5_656 3_645 ?
Al1 Se3 Na2 84.77(4) 5_656 . ?
Na2 Se3 Na2 94.71(3) 3_645 . ?
Al1 Se3 Ba1 125.22(3) 5_656 . ?
Na2 Se3 Ba1 146.95(2) 3_645 . ?
Na2 Se3 Ba1 76.741(19) . . ?
Al1 Se3 Ba1 125.22(3) 5_656 7 ?
Na2 Se3 Ba1 76.741(19) 3_645 7 ?
Na2 Se3 Ba1 146.95(2) . 7 ?
Ba1 Se3 Ba1 93.05(3) . 7 ?
Al1 Se3 Na1 78.25(8) 5_656 . ?
Na2 Se3 Na1 129.69(2) 3_645 . ?
Na2 Se3 Na1 129.69(2) . . ?
Ba1 Se3 Na1 75.54(4) . . ?
Ba1 Se3 Na1 75.54(4) 7 . ?
Al2 Se4 Na1 146.00(9) 2_554 2_554 ?
Al2 Se4 Ba1 99.50(4) 2_554 7_565 ?
Na1 Se4 Ba1 105.64(6) 2_554 7_565 ?
Al2 Se4 Ba1 99.50(4) 2_554 . ?
Na1 Se4 Ba1 105.64(6) 2_554 . ?
Ba1 Se4 Ba1 83.65(3) 7_565 . ?
Al2 Se4 Ba1 79.98(4) 2_554 2_554 ?
Na1 Se4 Ba1 76.11(6) 2_554 2_554 ?
Ba1 Se4 Ba1 176.781(17) 7_565 2_554 ?
Ba1 Se4 Ba1 93.29(2) . 2_554 ?
Al2 Se4 Ba1 79.98(4) 2_554 8_665 ?
Na1 Se4 Ba1 76.11(6) 2_554 8_665 ?
Ba1 Se4 Ba1 93.29(2) 7_565 8_665 ?
Ba1 Se4 Ba1 176.781(17) . 8_665 ?
Ba1 Se4 Ba1 89.76(3) 2_554 8_665 ?
Al2 Se5 Ba1 91.03(4) 2 7_565 ?
Al2 Se5 Ba1 91.03(4) 2 . ?
Ba1 Se5 Ba1 82.49(3) 7_565 . ?
Al2 Se5 Ba1 80.15(4) 2 8_666 ?
Ba1 Se5 Ba1 92.88(2) 7_565 8_666 ?
Ba1 Se5 Ba1 169.99(2) . 8_666 ?
Al2 Se5 Ba1 80.15(4) 2 2 ?
Ba1 Se5 Ba1 169.99(2) 7_565 2 ?
Ba1 Se5 Ba1 92.881(19) . 2 ?
Ba1 Se5 Ba1 90.27(3) 8_666 2 ?
Se3 Al1 Se1 119.10(8) 5_656 . ?
Se3 Al1 Se2 110.11(6) 5_656 . ?
Se1 Al1 Se2 110.01(6) . . ?
Se3 Al1 Se2 110.11(6) 5_656 7_565 ?
Se1 Al1 Se2 110.01(6) . 7_565 ?
Se2 Al1 Se2 94.80(7) . 7_565 ?
Se4 Al2 Se5 105.94(8) 2 2_554 ?
Se4 Al2 Se2 115.03(5) 2 8_655 ?
Se5 Al2 Se2 111.53(6) 2_554 8_655 ?
Se4 Al2 Se2 115.03(5) 2 2_554 ?
Se5 Al2 Se2 111.53(6) 2_554 2_554 ?
Se2 Al2 Se2 97.86(7) 8_655 2_554 ?
Se4 Al2 Ba1 62.51(4) 2 . ?
Se5 Al2 Ba1 62.08(4) 2_554 . ?
Se2 Al2 Ba1 170.23(5) 8_655 . ?
Se2 Al2 Ba1 91.55(3) 2_554 . ?
Se4 Al2 Ba1 62.51(4) 2 7 ?
Se5 Al2 Ba1 62.08(4) 2_554 7 ?
Se2 Al2 Ba1 91.55(3) 8_655 7 ?
Se2 Al2 Ba1 170.23(5) 2_554 7 ?
Ba1 Al2 Ba1 78.93(4) . 7 ?
Se2 Na1 Se2 165.66(17) . 7 ?
Se2 Na1 Se1 93.43(7) . 5_656 ?
Se2 Na1 Se1 93.43(7) 7 5_656 ?
Se2 Na1 Se4 88.70(7) . 2 ?
Se2 Na1 Se4 88.70(7) 7 2 ?
Se1 Na1 Se4 161.86(16) 5_656 2 ?
Se2 Na1 Se3 96.85(9) . . ?
Se2 Na1 Se3 96.85(9) 7 . ?
Se1 Na1 Se3 78.47(9) 5_656 . ?
Se4 Na1 Se3 83.38(9) 2 . ?
Se2 Na1 Na2 51.54(4) . 1_556 ?
Se2 Na1 Na2 124.97(11) 7 1_556 ?
Se1 Na1 Na2 54.14(5) 5_656 1_556 ?
Se4 Na1 Na2 136.52(7) 2 1_556 ?
Se3 Na1 Na2 114.48(9) . 1_556 ?
Se2 Na1 Na2 124.97(11) . 3_646 ?
Se2 Na1 Na2 51.54(4) 7 3_646 ?
Se1 Na1 Na2 54.14(5) 5_656 3_646 ?
Se4 Na1 Na2 136.52(7) 2 3_646 ?
Se3 Na1 Na2 114.48(9) . 3_646 ?
Na2 Na1 Na2 74.06(7) 1_556 3_646 ?
Se2 Na1 Ba1 129.67(11) . 7 ?
Se2 Na1 Ba1 58.08(5) 7 7 ?
Se1 Na1 Ba1 112.66(10) 5_656 7 ?
Se4 Na1 Ba1 54.02(5) 2 7 ?
Se3 Na1 Ba1 51.70(5) . 7 ?
Na2 Na1 Ba1 164.92(12) 1_556 7 ?
Na2 Na1 Ba1 104.90(3) 3_646 7 ?
Se2 Na1 Ba1 58.08(5) . . ?
Se2 Na1 Ba1 129.67(11) 7 . ?
Se1 Na1 Ba1 112.66(10) 5_656 . ?
Se4 Na1 Ba1 54.02(5) 2 . ?
Se3 Na1 Ba1 51.70(5) . . ?
Na2 Na1 Ba1 104.90(3) 1_556 . ?
Na2 Na1 Ba1 164.92(12) 3_646 . ?
Ba1 Na1 Ba1 72.05(7) 7 . ?
Se2 Na2 Se2 180.00(2) 5_656 1_554 ?
Se2 Na2 Se3 100.42(2) 5_656 5_655 ?
Se2 Na2 Se3 79.58(2) 1_554 5_655 ?
Se2 Na2 Se3 79.58(2) 5_656 . ?
Se2 Na2 Se3 100.42(2) 1_554 . ?
Se3 Na2 Se3 180.00(2) 5_655 . ?
Se2 Na2 Se1 93.10(2) 5_656 5_655 ?
Se2 Na2 Se1 86.90(2) 1_554 5_655 ?
Se3 Na2 Se1 93.58(2) 5_655 5_655 ?
Se3 Na2 Se1 86.42(2) . 5_655 ?
Se2 Na2 Se1 86.90(2) 5_656 . ?
Se2 Na2 Se1 93.10(2) 1_554 . ?
Se3 Na2 Se1 86.42(2) 5_655 . ?
Se3 Na2 Se1 93.58(2) . . ?
Se1 Na2 Se1 180.00(3) 5_655 . ?
Se2 Na2 Na1 46.83(4) 5_656 5_656 ?
Se2 Na2 Na1 133.17(4) 1_554 5_656 ?
Se3 Na2 Na1 70.57(6) 5_655 5_656 ?
Se3 Na2 Na1 109.43(6) . 5_656 ?
Se1 Na2 Na1 129.16(5) 5_655 5_656 ?
Se1 Na2 Na1 50.84(5) . 5_656 ?
Se2 Na2 Na1 133.17(4) 5_656 1_554 ?
Se2 Na2 Na1 46.83(4) 1_554 1_554 ?
Se3 Na2 Na1 109.43(6) 5_655 1_554 ?
Se3 Na2 Na1 70.57(6) . 1_554 ?
Se1 Na2 Na1 50.84(5) 5_655 1_554 ?
Se1 Na2 Na1 129.16(6) . 1_554 ?
Na1 Na2 Na1 180.00(10) 5_656 1_554 ?
Se2 Na2 Ba1 69.75(2) 5_656 5_655 ?
Se2 Na2 Ba1 110.25(2) 1_554 5_655 ?
Se3 Na2 Ba1 53.590(14) 5_655 5_655 ?
Se3 Na2 Ba1 126.410(14) . 5_655 ?
Se1 Na2 Ba1 53.907(13) 5_655 5_655 ?
Se1 Na2 Ba1 126.094(13) . 5_655 ?
Na1 Na2 Ba1 79.91(6) 5_656 5_655 ?
Na1 Na2 Ba1 100.09(6) 1_554 5_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.217
