# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_baalsbr
_database_code_depnum_ccdc_archive 'CCDC 1912843'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al Ba3 Br S4'
_chemical_formula_weight         647.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Br Br -0.2901 2.4595 '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                   12.3743(15)
_cell_length_b                   9.5728(12)
_cell_length_c                   8.4609(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1002.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3154
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    16.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5943
_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            5857
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.59
_reflns_number_total             1234
_reflns_number_gt                1174
_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)+(0.0366P)²+28.9749P] 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       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1234
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.02503(5) 0.2500 0.41333(7) 0.0135(2) Uani 1 2 d S . .
Ba2 Ba -0.16470(4) -0.02122(5) 0.09107(6) 0.01624(19) Uani 1 1 d . . .
Br3 Br 0.26816(11) 0.2500 0.16763(17) 0.0301(3) Uani 1 2 d S . .
S4 S 0.07193(16) -0.0514(2) 0.3118(2) 0.0168(4) Uani 1 1 d . . .
S3 S 0.2178(2) 0.2500 0.6339(3) 0.0163(5) Uani 1 2 d S . .
S2 S -0.0081(2) 0.2500 0.0337(3) 0.0136(5) Uani 1 2 d S . .
Al9 Al -0.1055(2) 0.2500 0.8107(4) 0.0095(6) 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 S3 3.029(3) . ?
Ba1 S4 3.066(2) 7_565 ?
Ba1 S4 3.066(2) . ?
Ba1 S4 3.234(2) 3_556 ?
Ba1 S4 3.234(2) 5_556 ?
Ba1 S2 3.238(3) . ?
Ba1 Br3 3.2515(16) 6_556 ?
Ba1 Br3 3.6570(16) . ?
Ba1 Al9 3.730(3) . ?
Ba1 Ba2 4.4371(8) 7_565 ?
Ba1 Ba2 4.6351(8) 4 ?
Ba1 Ba2 4.6351(8) 6_656 ?
Ba2 S2 3.238(2) 5 ?
Ba2 S3 3.262(2) 5_556 ?
Ba2 S2 3.2760(17) . ?
Ba2 Br3 3.3505(12) 5 ?
Ba2 S4 3.373(2) 6_556 ?
Ba2 Br3 3.4059(11) 6_556 ?
Ba2 S4 3.485(2) . ?
Ba2 S3 3.533(2) 6_556 ?
Ba2 Al9 3.592(2) 1_554 ?
Ba2 S4 3.663(2) 5 ?
Ba2 Ba2 4.3765(10) 5 ?
Ba2 Ba2 4.3800(11) 7 ?
Br3 Ba1 3.2515(16) 6_656 ?
Br3 Ba2 3.3505(12) 5 ?
Br3 Ba2 3.3505(12) 3 ?
Br3 Ba2 3.4059(11) 4 ?
Br3 Ba2 3.4059(11) 6_656 ?
S4 Al9 2.205(2) 5_556 ?
S4 Ba1 3.234(2) 5_556 ?
S4 Ba2 3.373(2) 6_656 ?
S4 Ba2 3.663(2) 5 ?
S3 Al9 2.236(4) 6_657 ?
S3 Ba2 3.262(2) 3_556 ?
S3 Ba2 3.262(2) 5_556 ?
S3 Ba2 3.533(2) 4 ?
S3 Ba2 3.533(2) 6_656 ?
S2 Al9 2.239(4) 1_554 ?
S2 Ba2 3.238(2) 3 ?
S2 Ba2 3.238(2) 5 ?
S2 Ba2 3.2760(17) 7_565 ?
Al9 S4 2.205(2) 3_556 ?
Al9 S4 2.205(2) 5_556 ?
Al9 S3 2.236(4) 6_557 ?
Al9 S2 2.239(4) 1_556 ?
Al9 Ba2 3.592(2) 7_566 ?
Al9 Ba2 3.592(2) 1_556 ?

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
S3 Ba1 S4 91.35(4) . 7_565 ?
S3 Ba1 S4 91.35(4) . . ?
S4 Ba1 S4 140.48(8) 7_565 . ?
S3 Ba1 S4 81.32(6) . 3_556 ?
S4 Ba1 S4 73.65(6) 7_565 3_556 ?
S4 Ba1 S4 145.57(5) . 3_556 ?
S3 Ba1 S4 81.32(6) . 5_556 ?
S4 Ba1 S4 145.57(5) 7_565 5_556 ?
S4 Ba1 S4 73.65(6) . 5_556 ?
S4 Ba1 S4 72.00(7) 3_556 5_556 ?
S3 Ba1 S2 135.31(7) . . ?
S4 Ba1 S2 75.29(4) 7_565 . ?
S4 Ba1 S2 75.29(4) . . ?
S4 Ba1 S2 131.78(5) 3_556 . ?
S4 Ba1 S2 131.78(5) 5_556 . ?
S3 Ba1 Br3 154.12(6) . 6_556 ?
S4 Ba1 Br3 97.24(4) 7_565 6_556 ?
S4 Ba1 Br3 97.24(4) . 6_556 ?
S4 Ba1 Br3 77.81(4) 3_556 6_556 ?
S4 Ba1 Br3 77.81(4) 5_556 6_556 ?
S2 Ba1 Br3 70.57(5) . 6_556 ?
S3 Ba1 Br3 72.68(6) . . ?
S4 Ba1 Br3 71.64(4) 7_565 . ?
S4 Ba1 Br3 71.64(4) . . ?
S4 Ba1 Br3 135.55(4) 3_556 . ?
S4 Ba1 Br3 135.55(4) 5_556 . ?
S2 Ba1 Br3 62.63(5) . . ?
Br3 Ba1 Br3 133.20(2) 6_556 . ?
S3 Ba1 Al9 77.62(7) . . ?
S4 Ba1 Al9 109.54(4) 7_565 . ?
S4 Ba1 Al9 109.54(4) . . ?
S4 Ba1 Al9 36.03(4) 3_556 . ?
S4 Ba1 Al9 36.03(4) 5_556 . ?
S2 Ba1 Al9 147.07(7) . . ?
Br3 Ba1 Al9 76.50(6) 6_556 . ?
Br3 Ba1 Al9 150.31(6) . . ?
S3 Ba1 Ba2 142.692(18) . 7_565 ?
S4 Ba1 Ba2 51.49(4) 7_565 7_565 ?
S4 Ba1 Ba2 118.60(4) . 7_565 ?
S4 Ba1 Ba2 84.35(4) 3_556 7_565 ?
S4 Ba1 Ba2 126.12(4) 5_556 7_565 ?
S2 Ba1 Ba2 47.43(3) . 7_565 ?
Br3 Ba1 Ba2 49.707(19) 6_556 7_565 ?
Br3 Ba1 Ba2 94.93(2) . 7_565 ?
Al9 Ba1 Ba2 108.95(4) . 7_565 ?
S3 Ba1 Ba2 49.65(4) . 4 ?
S4 Ba1 Ba2 46.67(4) 7_565 4 ?
S4 Ba1 Ba2 111.60(4) . 4 ?
S4 Ba1 Ba2 89.07(4) 3_556 4 ?
S4 Ba1 Ba2 129.96(4) 5_556 4 ?
S2 Ba1 Ba2 95.56(4) . 4 ?
Br3 Ba1 Ba2 143.908(13) 6_556 4 ?
Br3 Ba1 Ba2 46.682(17) . 4 ?
Al9 Ba1 Ba2 111.47(4) . 4 ?
Ba2 Ba1 Ba2 96.060(13) 7_565 4 ?
S3 Ba1 Ba2 49.65(4) . 6_656 ?
S4 Ba1 Ba2 111.60(4) 7_565 6_656 ?
S4 Ba1 Ba2 46.67(4) . 6_656 ?
S4 Ba1 Ba2 129.96(4) 3_556 6_656 ?
S4 Ba1 Ba2 89.07(4) 5_556 6_656 ?
S2 Ba1 Ba2 95.56(4) . 6_656 ?
Br3 Ba1 Ba2 143.907(13) 6_556 6_656 ?
Br3 Ba1 Ba2 46.682(17) . 6_656 ?
Al9 Ba1 Ba2 111.47(4) . 6_656 ?
Ba2 Ba1 Ba2 139.564(17) 7_565 6_656 ?
Ba2 Ba1 Ba2 68.133(18) 4 6_656 ?
S2 Ba2 S3 84.92(5) 5 5_556 ?
S2 Ba2 S2 95.574(17) 5 . ?
S3 Ba2 S2 139.20(6) 5_556 . ?
S2 Ba2 Br3 66.25(5) 5 5 ?
S3 Ba2 Br3 87.14(5) 5_556 5 ?
S2 Ba2 Br3 130.33(5) . 5 ?
S2 Ba2 S4 131.26(5) 5 6_556 ?
S3 Ba2 S4 64.79(6) 5_556 6_556 ?
S2 Ba2 S4 132.49(5) . 6_556 ?
Br3 Ba2 S4 74.57(4) 5 6_556 ?
S2 Ba2 Br3 150.71(5) 5 6_556 ?
S3 Ba2 Br3 92.01(4) 5_556 6_556 ?
S2 Ba2 Br3 68.22(5) . 6_556 ?
Br3 Ba2 Br3 142.813(17) 5 6_556 ?
S4 Ba2 Br3 71.56(4) 6_556 6_556 ?
S2 Ba2 S4 64.13(6) 5 . ?
S3 Ba2 S4 74.42(6) 5_556 . ?
S2 Ba2 S4 69.40(5) . . ?
Br3 Ba2 S4 128.09(4) 5 . ?
S4 Ba2 S4 132.38(2) 6_556 . ?
Br3 Ba2 S4 86.96(4) 6_556 . ?
S2 Ba2 S3 126.39(6) 5 6_556 ?
S3 Ba2 S3 142.64(3) 5_556 6_556 ?
S2 Ba2 S3 65.23(6) . 6_556 ?
Br3 Ba2 S3 88.34(4) 5 6_556 ?
S4 Ba2 S3 78.27(5) 6_556 6_556 ?
Br3 Ba2 S3 70.27(5) 6_556 6_556 ?
S4 Ba2 S3 134.07(5) . 6_556 ?
S2 Ba2 Al9 97.99(5) 5 1_554 ?
S3 Ba2 Al9 175.77(5) 5_556 1_554 ?
S2 Ba2 Al9 37.69(6) . 1_554 ?
Br3 Ba2 Al9 96.83(5) 5 1_554 ?
S4 Ba2 Al9 114.82(6) 6_556 1_554 ?
Br3 Ba2 Al9 83.95(4) 6_556 1_554 ?
S4 Ba2 Al9 104.04(6) . 1_554 ?
S3 Ba2 Al9 36.56(6) 6_556 1_554 ?
S2 Ba2 S4 67.55(5) 5 5 ?
S3 Ba2 S4 148.67(5) 5_556 5 ?
S2 Ba2 S4 61.72(6) . 5 ?
Br3 Ba2 S4 68.65(4) 5 5 ?
S4 Ba2 S4 123.07(5) 6_556 5 ?
Br3 Ba2 S4 119.31(4) 6_556 5 ?
S4 Ba2 S4 104.55(4) . 5 ?
S3 Ba2 S4 59.20(5) 6_556 5 ?
Al9 Ba2 S4 35.36(5) 1_554 5 ?
S2 Ba2 Ba2 48.16(3) 5 5 ?
S3 Ba2 Ba2 120.08(5) 5_556 5 ?
S2 Ba2 Ba2 47.41(4) . 5 ?
Br3 Ba2 Ba2 100.75(3) 5 5 ?
S4 Ba2 Ba2 173.45(4) 6_556 5 ?
Br3 Ba2 Ba2 111.56(3) 6_556 5 ?
S4 Ba2 Ba2 54.12(4) . 5 ?
S3 Ba2 Ba2 97.20(4) 6_556 5 ?
Al9 Ba2 Ba2 60.69(5) 1_554 5 ?
S4 Ba2 Ba2 50.43(3) 5 5 ?
S2 Ba2 Ba2 47.43(3) 5 7 ?
S3 Ba2 Ba2 47.83(4) 5_556 7 ?
S2 Ba2 Ba2 142.42(4) . 7 ?
Br3 Ba2 Ba2 49.184(18) 5 7 ?
S4 Ba2 Ba2 85.08(3) 6_556 7 ?
Br3 Ba2 Ba2 139.67(2) 6_556 7 ?
S4 Ba2 Ba2 85.24(3) . 7 ?
S3 Ba2 Ba2 137.31(4) 6_556 7 ?
Al9 Ba2 Ba2 136.28(4) 1_554 7 ?
S4 Ba2 Ba2 100.94(3) 5 7 ?
Ba2 Ba2 Ba2 95.328(13) 5 7 ?
Ba1 Br3 Ba2 103.65(4) 6_656 5 ?
Ba1 Br3 Ba2 103.65(4) 6_656 3 ?
Ba2 Br3 Ba2 81.63(4) 5 3 ?
Ba1 Br3 Ba2 83.56(3) 6_656 4 ?
Ba2 Br3 Ba2 169.45(4) 5 4 ?
Ba2 Br3 Ba2 89.229(11) 3 4 ?
Ba1 Br3 Ba2 83.56(3) 6_656 6_656 ?
Ba2 Br3 Ba2 89.229(11) 5 6_656 ?
Ba2 Br3 Ba2 169.45(4) 3 6_656 ?
Ba2 Br3 Ba2 99.34(4) 4 6_656 ?
Ba1 Br3 Ba1 157.52(5) 6_656 . ?
Ba2 Br3 Ba1 93.27(3) 5 . ?
Ba2 Br3 Ba1 93.27(3) 3 . ?
Ba2 Br3 Ba1 81.95(3) 4 . ?
Ba2 Br3 Ba1 81.95(3) 6_656 . ?
Al9 S4 Ba1 168.19(12) 5_556 . ?
Al9 S4 Ba1 84.33(9) 5_556 5_556 ?
Ba1 S4 Ba1 106.35(6) . 5_556 ?
Al9 S4 Ba2 90.36(10) 5_556 6_656 ?
Ba1 S4 Ba2 91.95(5) . 6_656 ?
Ba1 S4 Ba2 103.51(6) 5_556 6_656 ?
Al9 S4 Ba2 88.73(10) 5_556 . ?
Ba1 S4 Ba2 85.01(5) . . ?
Ba1 S4 Ba2 97.03(5) 5_556 . ?
Ba2 S4 Ba2 159.25(7) 6_656 . ?
Al9 S4 Ba2 70.56(9) 5_556 5 ?
Ba1 S4 Ba2 98.12(6) . 5 ?
Ba1 S4 Ba2 153.74(6) 5_556 5 ?
Ba2 S4 Ba2 84.70(4) 6_656 5 ?
Ba2 S4 Ba2 75.45(4) . 5 ?
Al9 S3 Ba1 154.06(15) 6_657 . ?
Al9 S3 Ba2 92.73(9) 6_657 3_556 ?
Ba1 S3 Ba2 106.31(6) . 3_556 ?
Al9 S3 Ba2 92.73(9) 6_657 5_556 ?
Ba1 S3 Ba2 106.31(6) . 5_556 ?
Ba2 S3 Ba2 84.34(7) 3_556 5_556 ?
Al9 S3 Ba2 73.17(8) 6_657 4 ?
Ba1 S3 Ba2 89.54(6) . 4 ?
Ba2 S3 Ba2 88.503(15) 3_556 4 ?
Ba2 S3 Ba2 163.89(9) 5_556 4 ?
Al9 S3 Ba2 73.17(8) 6_657 6_656 ?
Ba1 S3 Ba2 89.54(6) . 6_656 ?
Ba2 S3 Ba2 163.89(9) 3_556 6_656 ?
Ba2 S3 Ba2 88.503(15) 5_556 6_656 ?
Ba2 S3 Ba2 94.61(7) 4 6_656 ?
Al9 S2 Ba2 94.64(9) 1_554 3 ?
Al9 S2 Ba2 94.64(9) 1_554 5 ?
Ba2 S2 Ba2 85.13(7) 3 5 ?
Al9 S2 Ba1 154.69(14) 1_554 . ?
Ba2 S2 Ba1 103.87(6) 3 . ?
Ba2 S2 Ba1 103.87(6) 5 . ?
Al9 S2 Ba2 78.84(7) 1_554 . ?
Ba2 S2 Ba2 167.19(8) 3 . ?
Ba2 S2 Ba2 84.426(17) 5 . ?
Ba1 S2 Ba2 85.86(5) . . ?
Al9 S2 Ba2 78.84(7) 1_554 7_565 ?
Ba2 S2 Ba2 84.426(17) 3 7_565 ?
Ba2 S2 Ba2 167.19(8) 5 7_565 ?
Ba1 S2 Ba2 85.86(5) . 7_565 ?
Ba2 S2 Ba2 104.85(8) . 7_565 ?
S4 Al9 S4 119.13(17) 3_556 5_556 ?
S4 Al9 S3 106.43(11) 3_556 6_557 ?
S4 Al9 S3 106.43(11) 5_556 6_557 ?
S4 Al9 S2 107.14(11) 3_556 1_556 ?
S4 Al9 S2 107.14(11) 5_556 1_556 ?
S3 Al9 S2 110.48(16) 6_557 1_556 ?
S4 Al9 Ba2 74.08(6) 3_556 7_566 ?
S4 Al9 Ba2 166.43(12) 5_556 7_566 ?
S3 Al9 Ba2 70.26(8) 6_557 7_566 ?
S2 Al9 Ba2 63.47(7) 1_556 7_566 ?
S4 Al9 Ba2 166.43(12) 3_556 1_556 ?
S4 Al9 Ba2 74.08(6) 5_556 1_556 ?
S3 Al9 Ba2 70.26(8) 6_557 1_556 ?
S2 Al9 Ba2 63.47(7) 1_556 1_556 ?
Ba2 Al9 Ba2 92.56(7) 7_566 1_556 ?
S4 Al9 Ba1 59.64(9) 3_556 . ?
S4 Al9 Ba1 59.64(9) 5_556 . ?
S3 Al9 Ba1 127.76(14) 6_557 . ?
S2 Al9 Ba1 121.76(13) 1_556 . ?
Ba2 Al9 Ba1 133.12(4) 7_566 . ?
Ba2 Al9 Ba1 133.12(4) 1_556 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.482
_refine_diff_density_min         -3.838
_refine_diff_density_rms         0.323
####################################################################### 
# 
# 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_basb
_database_code_depnum_ccdc_archive 'CCDC 1912845'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al Ba3 Br Se4'
_chemical_formula_weight         834.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Br Br -0.2901 2.4595 '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                   12.574(3)
_cell_length_b                   9.858(2)
_cell_length_c                   8.827(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1094.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1647
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.068
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    27.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5219
_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            6426
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         27.64
_reflns_number_total             1347
_reflns_number_gt                1141
_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)+(0.0247P)²+2.5716P] 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       0.00136(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1347
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.47871(5) 0.2500 0.09894(6) 0.02199(16) Uani 1 2 d S . .
Ba2 Ba 0.67377(3) -0.01870(4) 0.41828(5) 0.02402(14) Uani 1 1 d . . .
Br1 Br 0.73218(7) 0.2500 0.17547(10) 0.0229(2) Uani 1 2 d S . .
Se1 Se 0.50528(7) 0.2500 0.47229(10) 0.0166(2) Uani 1 2 d S . .
Se2 Se 0.43518(5) -0.05573(6) 0.18366(7) 0.01946(17) Uani 1 1 d . . .
Se3 Se 0.28317(7) 0.2500 -0.14126(10) 0.0175(2) Uani 1 2 d S . .
Al1 Al 0.39656(18) -0.2500 0.3099(2) 0.0069(5) 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 Se2 3.1531(9) 7_565 ?
Ba1 Se2 3.1531(9) . ?
Ba1 Se3 3.2466(12) . ?
Ba1 Br1 3.2579(13) . ?
Ba1 Se1 3.3125(13) . ?
Ba1 Se2 3.3260(10) 5_655 ?
Ba1 Se2 3.3260(10) 3_655 ?
Ba1 Br1 3.6843(13) 6_556 ?
Ba1 Ba2 4.5801(9) 7_565 ?
Ba1 Ba2 4.5801(9) . ?
Ba1 Ba2 4.6627(11) 6_556 ?
Ba1 Ba2 4.6627(11) 4_455 ?
Ba2 Se1 3.3467(9) 5_656 ?
Ba2 Se3 3.3869(9) 5_655 ?
Ba2 Se1 3.4251(9) . ?
Ba2 Se2 3.4274(11) 6_656 ?
Ba2 Br1 3.4280(9) 2_655 ?
Ba2 Br1 3.4856(9) . ?
Ba2 Se3 3.5752(9) 6_656 ?
Ba2 Se2 3.6637(10) . ?
Ba2 Al1 3.6818(17) 5_656 ?
Ba2 Ba2 4.5602(13) 7 ?
Ba2 Ba2 4.6166(13) 5_656 ?
Br1 Ba2 3.4280(9) 2_654 ?
Br1 Ba2 3.4280(9) 8_765 ?
Br1 Ba2 3.4856(9) 7_565 ?
Br1 Ba1 3.6843(13) 6_656 ?
Se1 Al1 2.285(2) 5_656 ?
Se1 Ba2 3.3467(9) 5_656 ?
Se1 Ba2 3.3467(9) 3_656 ?
Se1 Ba2 3.4251(9) 7_565 ?
Se2 Al1 2.2682(14) . ?
Se2 Ba1 3.3260(10) 5_655 ?
Se2 Ba2 3.4274(11) 6_556 ?
Se3 Al1 2.301(2) 2_554 ?
Se3 Ba2 3.3869(9) 5_655 ?
Se3 Ba2 3.3869(9) 3_655 ?
Se3 Ba2 3.5752(9) 4_455 ?
Se3 Ba2 3.5752(9) 6_556 ?
Al1 Se2 2.2682(14) 7 ?
Al1 Se1 2.285(2) 5_656 ?
Al1 Se3 2.301(2) 2 ?
Al1 Ba2 3.6818(17) 5_656 ?
Al1 Ba2 3.6818(17) 3_646 ?

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
Se2 Ba1 Se2 145.82(3) 7_565 . ?
Se2 Ba1 Se3 91.343(18) 7_565 . ?
Se2 Ba1 Se3 91.343(18) . . ?
Se2 Ba1 Br1 96.928(17) 7_565 . ?
Se2 Ba1 Br1 96.928(17) . . ?
Se3 Ba1 Br1 151.19(3) . . ?
Se2 Ba1 Se1 77.382(16) 7_565 . ?
Se2 Ba1 Se1 77.382(16) . . ?
Se3 Ba1 Se1 136.56(3) . . ?
Br1 Ba1 Se1 72.24(2) . . ?
Se2 Ba1 Se2 141.70(2) 7_565 5_655 ?
Se2 Ba1 Se2 71.58(2) . 5_655 ?
Se3 Ba1 Se2 75.92(2) . 5_655 ?
Br1 Ba1 Se2 80.62(2) . 5_655 ?
Se1 Ba1 Se2 135.51(2) . 5_655 ?
Se2 Ba1 Se2 71.58(2) 7_565 3_655 ?
Se2 Ba1 Se2 141.70(2) . 3_655 ?
Se3 Ba1 Se2 75.92(2) . 3_655 ?
Br1 Ba1 Se2 80.62(2) . 3_655 ?
Se1 Ba1 Se2 135.51(2) . 3_655 ?
Se2 Ba1 Se2 70.31(3) 5_655 3_655 ?
Se2 Ba1 Br1 74.084(17) 7_565 6_556 ?
Se2 Ba1 Br1 74.084(17) . 6_556 ?
Se3 Ba1 Br1 73.49(3) . 6_556 ?
Br1 Ba1 Br1 135.32(2) . 6_556 ?
Se1 Ba1 Br1 63.07(3) . 6_556 ?
Se2 Ba1 Br1 132.79(2) 5_655 6_556 ?
Se2 Ba1 Br1 132.79(2) 3_655 6_556 ?
Se2 Ba1 Ba2 52.714(17) 7_565 7_565 ?
Se2 Ba1 Ba2 119.98(2) . 7_565 ?
Se3 Ba1 Ba2 143.850(11) . 7_565 ?
Br1 Ba1 Ba2 49.346(14) . 7_565 ?
Se1 Ba1 Ba2 48.216(14) . 7_565 ?
Se2 Ba1 Ba2 128.33(2) 5_655 7_565 ?
Se2 Ba1 Ba2 87.38(2) 3_655 7_565 ?
Br1 Ba1 Ba2 96.77(2) 6_556 7_565 ?
Se2 Ba1 Ba2 119.98(2) 7_565 . ?
Se2 Ba1 Ba2 52.714(17) . . ?
Se3 Ba1 Ba2 143.850(11) . . ?
Br1 Ba1 Ba2 49.346(14) . . ?
Se1 Ba1 Ba2 48.216(14) . . ?
Se2 Ba1 Ba2 87.38(2) 5_655 . ?
Se2 Ba1 Ba2 128.33(2) 3_655 . ?
Br1 Ba1 Ba2 96.77(2) 6_556 . ?
Ba2 Ba1 Ba2 70.66(2) 7_565 . ?
Se2 Ba1 Ba2 114.08(2) 7_565 6_556 ?
Se2 Ba1 Ba2 47.313(16) . 6_556 ?
Se3 Ba1 Ba2 49.906(16) . 6_556 ?
Br1 Ba1 Ba2 144.215(12) . 6_556 ?
Se1 Ba1 Ba2 96.625(18) . 6_556 ?
Se2 Ba1 Ba2 85.192(18) 5_655 6_556 ?
Se2 Ba1 Ba2 124.78(2) 3_655 6_556 ?
Br1 Ba1 Ba2 47.604(16) 6_556 6_556 ?
Ba2 Ba1 Ba2 142.088(16) 7_565 6_556 ?
Ba2 Ba1 Ba2 97.580(17) . 6_556 ?
Se2 Ba1 Ba2 47.313(16) 7_565 4_455 ?
Se2 Ba1 Ba2 114.08(2) . 4_455 ?
Se3 Ba1 Ba2 49.906(16) . 4_455 ?
Br1 Ba1 Ba2 144.215(12) . 4_455 ?
Se1 Ba1 Ba2 96.625(18) . 4_455 ?
Se2 Ba1 Ba2 124.78(2) 5_655 4_455 ?
Se2 Ba1 Ba2 85.192(18) 3_655 4_455 ?
Br1 Ba1 Ba2 47.604(16) 6_556 4_455 ?
Ba2 Ba1 Ba2 97.580(17) 7_565 4_455 ?
Ba2 Ba1 Ba2 142.088(16) . 4_455 ?
Ba2 Ba1 Ba2 69.23(2) 6_556 4_455 ?
Se1 Ba2 Se3 81.79(2) 5_656 5_655 ?
Se1 Ba2 Se1 94.05(2) 5_656 . ?
Se3 Ba2 Se1 136.05(2) 5_655 . ?
Se1 Ba2 Se2 130.42(2) 5_656 6_656 ?
Se3 Ba2 Se2 65.509(19) 5_655 6_656 ?
Se1 Ba2 Se2 135.41(2) . 6_656 ?
Se1 Ba2 Br1 65.66(2) 5_656 2_655 ?
Se3 Ba2 Br1 88.58(3) 5_655 2_655 ?
Se1 Ba2 Br1 129.46(3) . 2_655 ?
Se2 Ba2 Br1 76.83(2) 6_656 2_655 ?
Se1 Ba2 Br1 146.82(3) 5_656 . ?
Se3 Ba2 Br1 91.95(3) 5_655 . ?
Se1 Ba2 Br1 68.18(2) . . ?
Se2 Ba2 Br1 73.59(2) 6_656 . ?
Br1 Ba2 Br1 147.139(16) 2_655 . ?
Se1 Ba2 Se3 127.21(3) 5_656 6_656 ?
Se3 Ba2 Se3 146.585(18) 5_655 6_656 ?
Se1 Ba2 Se3 65.70(2) . 6_656 ?
Se2 Ba2 Se3 81.63(2) 6_656 6_656 ?
Br1 Ba2 Se3 89.74(2) 2_655 6_656 ?
Br1 Ba2 Se3 72.21(3) . 6_656 ?
Se1 Ba2 Se2 62.90(2) 5_656 . ?
Se3 Ba2 Se2 69.86(2) 5_655 . ?
Se1 Ba2 Se2 69.47(2) . . ?
Se2 Ba2 Se2 128.776(19) 6_656 . ?
Br1 Ba2 Se2 126.20(2) 2_655 . ?
Br1 Ba2 Se2 84.30(2) . . ?
Se3 Ba2 Se2 134.43(2) 6_656 . ?
Se1 Ba2 Al1 98.08(3) 5_656 5_656 ?
Se3 Ba2 Al1 173.33(4) 5_655 5_656 ?
Se1 Ba2 Al1 37.29(4) . 5_656 ?
Se2 Ba2 Al1 118.56(4) 6_656 5_656 ?
Br1 Ba2 Al1 97.46(4) 2_655 5_656 ?
Br1 Ba2 Al1 84.53(3) . 5_656 ?
Se3 Ba2 Al1 36.93(4) 6_656 5_656 ?
Se2 Ba2 Al1 104.09(4) . 5_656 ?
Se1 Ba2 Ba2 47.054(15) 5_656 7 ?
Se3 Ba2 Ba2 47.685(15) 5_655 7 ?
Se1 Ba2 Ba2 140.653(16) . 7 ?
Se2 Ba2 Ba2 83.886(12) 6_656 7 ?
Br1 Ba2 Ba2 48.307(15) 2_655 7 ?
Br1 Ba2 Ba2 139.457(16) . 7 ?
Se3 Ba2 Ba2 137.805(15) 6_656 7 ?
Se2 Ba2 Ba2 84.282(12) . 7 ?
Al1 Ba2 Ba2 136.01(3) 5_656 7 ?
Se1 Ba2 Ba1 102.20(2) 5_656 . ?
Se3 Ba2 Ba1 91.75(2) 5_655 . ?
Se1 Ba2 Ba1 46.148(19) . . ?
Se2 Ba2 Ba1 114.43(2) 6_656 . ?
Br1 Ba2 Ba1 167.68(2) 2_655 . ?
Br1 Ba2 Ba1 45.16(2) . . ?
Se3 Ba2 Ba1 96.69(2) 6_656 . ?
Se2 Ba2 Ba1 43.215(15) . . ?
Al1 Ba2 Ba1 81.75(4) 5_656 . ?
Ba2 Ba2 Ba1 125.332(10) 7 . ?
Se1 Ba2 Ba2 47.737(16) 5_656 5_656 ?
Se3 Ba2 Ba2 115.51(2) 5_655 5_656 ?
Se1 Ba2 Ba2 46.312(15) . 5_656 ?
Se2 Ba2 Ba2 176.68(2) 6_656 5_656 ?
Br1 Ba2 Ba2 99.95(2) 2_655 5_656 ?
Br1 Ba2 Ba2 109.32(2) . 5_656 ?
Se3 Ba2 Ba2 97.64(2) 6_656 5_656 ?
Se2 Ba2 Ba2 53.81(2) . 5_656 ?
Al1 Ba2 Ba2 60.76(4) 5_656 5_656 ?
Ba2 Ba2 Ba2 94.580(10) 7 5_656 ?
Ba1 Ba2 Ba2 68.854(17) . 5_656 ?
Ba1 Br1 Ba2 101.55(2) . 2_654 ?
Ba1 Br1 Ba2 101.55(2) . 8_765 ?
Ba2 Br1 Ba2 83.39(3) 2_654 8_765 ?
Ba1 Br1 Ba2 85.49(2) . 7_565 ?
Ba2 Br1 Ba2 170.19(3) 2_654 7_565 ?
Ba2 Br1 Ba2 88.537(18) 8_765 7_565 ?
Ba1 Br1 Ba2 85.49(2) . . ?
Ba2 Br1 Ba2 88.537(18) 2_654 . ?
Ba2 Br1 Ba2 170.19(3) 8_765 . ?
Ba2 Br1 Ba2 98.91(3) 7_565 . ?
Ba1 Br1 Ba1 159.25(3) . 6_656 ?
Ba2 Br1 Ba1 93.88(2) 2_654 6_656 ?
Ba2 Br1 Ba1 93.88(2) 8_765 6_656 ?
Ba2 Br1 Ba1 81.08(2) 7_565 6_656 ?
Ba2 Br1 Ba1 81.08(2) . 6_656 ?
Al1 Se1 Ba1 153.09(7) 5_656 . ?
Al1 Se1 Ba2 96.92(5) 5_656 5_656 ?
Ba1 Se1 Ba2 102.67(2) . 5_656 ?
Al1 Se1 Ba2 96.92(5) 5_656 3_656 ?
Ba1 Se1 Ba2 102.67(2) . 3_656 ?
Ba2 Se1 Ba2 85.89(3) 5_656 3_656 ?
Al1 Se1 Ba2 77.47(4) 5_656 7_565 ?
Ba1 Se1 Ba2 85.64(2) . 7_565 ?
Ba2 Se1 Ba2 169.46(3) 5_656 7_565 ?
Ba2 Se1 Ba2 85.95(2) 3_656 7_565 ?
Al1 Se1 Ba2 77.47(4) 5_656 . ?
Ba1 Se1 Ba2 85.64(2) . . ?
Ba2 Se1 Ba2 85.95(2) 5_656 . ?
Ba2 Se1 Ba2 169.46(3) 3_656 . ?
Ba2 Se1 Ba2 101.31(3) 7_565 . ?
Al1 Se2 Ba1 163.88(6) . . ?
Al1 Se2 Ba1 87.25(5) . 5_655 ?
Ba1 Se2 Ba1 108.42(2) . 5_655 ?
Al1 Se2 Ba2 90.78(6) . 6_556 ?
Ba1 Se2 Ba2 90.14(2) . 6_556 ?
Ba1 Se2 Ba2 100.17(2) 5_655 6_556 ?
Al1 Se2 Ba2 88.95(6) . . ?
Ba1 Se2 Ba2 84.07(2) . . ?
Ba1 Se2 Ba2 102.40(2) 5_655 . ?
Ba2 Se2 Ba2 157.38(2) 6_556 . ?
Al1 Se3 Ba1 150.03(7) 2_554 . ?
Al1 Se3 Ba2 91.24(5) 2_554 5_655 ?
Ba1 Se3 Ba2 110.51(3) . 5_655 ?
Al1 Se3 Ba2 91.24(5) 2_554 3_655 ?
Ba1 Se3 Ba2 110.51(3) . 3_655 ?
Ba2 Se3 Ba2 84.63(3) 5_655 3_655 ?
Al1 Se3 Ba2 74.05(4) 2_554 4_455 ?
Ba1 Se3 Ba2 86.09(2) . 4_455 ?
Ba2 Se3 Ba2 163.28(3) 5_655 4_455 ?
Ba2 Se3 Ba2 87.720(18) 3_655 4_455 ?
Al1 Se3 Ba2 74.05(4) 2_554 6_556 ?
Ba1 Se3 Ba2 86.09(2) . 6_556 ?
Ba2 Se3 Ba2 87.720(18) 5_655 6_556 ?
Ba2 Se3 Ba2 163.28(3) 3_655 6_556 ?
Ba2 Se3 Ba2 95.61(3) 4_455 6_556 ?
Se2 Al1 Se2 115.20(10) 7 . ?
Se2 Al1 Se1 107.32(7) 7 5_656 ?
Se2 Al1 Se1 107.32(7) . 5_656 ?
Se2 Al1 Se3 107.60(7) 7 2 ?
Se2 Al1 Se3 107.60(7) . 2 ?
Se1 Al1 Se3 111.89(10) 5_656 2 ?
Se2 Al1 Ba2 168.23(7) 7 5_656 ?
Se2 Al1 Ba2 76.36(3) . 5_656 ?
Se1 Al1 Ba2 65.25(4) 5_656 5_656 ?
Se3 Al1 Ba2 69.02(4) 2 5_656 ?
Se2 Al1 Ba2 76.36(3) 7 3_646 ?
Se2 Al1 Ba2 168.23(7) . 3_646 ?
Se1 Al1 Ba2 65.25(4) 5_656 3_646 ?
Se3 Al1 Ba2 69.02(4) 2 3_646 ?
Ba2 Al1 Ba2 92.01(5) 5_656 3_646 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.259
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1912844'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al Ba3 Cl S4'
_chemical_formula_weight         602.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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                   12.2257(11)
_cell_length_b                   9.5329(9)
_cell_length_c                   8.4343(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     982.99(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3666
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.072
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    13.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5838
_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            5667
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.54
_reflns_number_total             1199
_reflns_number_gt                1155
_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)+(0.0112P)²+0.6694P] 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       0.00392(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1199
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0324
_refine_ls_wR_factor_gt          0.0318
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.002
_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 0.478299(19) 0.2500 0.08904(2) 0.01193(7) Uani 1 2 d S . .
Ba2 Ba 0.667558(14) -0.020983(18) 0.412323(19) 0.01500(7) Uani 1 1 d . . .
Cl1 Cl 0.72989(9) 0.2500 0.16704(11) 0.0202(2) Uani 1 2 d S . .
S1 S 0.50728(8) 0.2500 0.46535(11) 0.01247(19) Uani 1 2 d S . .
S2 S 0.42819(6) -0.05116(7) 0.18782(8) 0.01482(15) Uani 1 1 d . . .
S3 S 0.28360(8) 0.2500 -0.13379(11) 0.0154(2) Uani 1 2 d S . .
Al1 Al 0.39492(9) -0.2500 0.31149(12) 0.0092(2) 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 S3 3.0329(10) . ?
Ba1 S2 3.0515(7) 7_565 ?
Ba1 S2 3.0515(7) . ?
Ba1 Cl1 3.1454(11) . ?
Ba1 S1 3.1936(10) . ?
Ba1 S2 3.2176(7) 5_655 ?
Ba1 S2 3.2176(7) 3_655 ?
Ba1 Al1 3.7168(11) 5_655 ?
Ba1 Ba2 4.4115(3) 7_565 ?
Ba1 Ba2 4.5941(4) 6_556 ?
Ba1 Ba2 4.5941(4) 4_455 ?
Ba2 S1 3.2249(8) 5_656 ?
Ba2 S3 3.2622(8) 5_655 ?
Ba2 S1 3.2730(7) . ?
Ba2 S2 3.3089(8) 6_656 ?
Ba2 Cl1 3.3097(8) 2_655 ?
Ba2 Cl1 3.3961(7) . ?
Ba2 S3 3.4892(7) 6_656 ?
Ba2 S2 3.4975(8) . ?
Ba2 Al1 3.5613(8) 5_656 ?
Ba2 S2 3.6355(8) 5_656 ?
Ba2 Ba2 4.3664(5) 7 ?
Ba2 Ba2 4.3741(5) 5_656 ?
Cl1 Ba2 3.3097(8) 2_654 ?
Cl1 Ba2 3.3097(8) 8_765 ?
Cl1 Ba2 3.3961(7) 7_565 ?
S1 Al1 2.2299(14) 5_656 ?
S1 Ba2 3.2249(7) 5_656 ?
S1 Ba2 3.2249(7) 3_656 ?
S1 Ba2 3.2730(6) 7_565 ?
S2 Al1 2.2015(9) . ?
S2 Ba1 3.2176(7) 5_655 ?
S2 Ba2 3.3089(8) 6_556 ?
S2 Ba2 3.6355(8) 5_656 ?
S3 Al1 2.2308(15) 2_554 ?
S3 Ba2 3.2622(8) 5_655 ?
S3 Ba2 3.2622(8) 3_655 ?
S3 Ba2 3.4892(7) 4_455 ?
S3 Ba2 3.4892(7) 6_556 ?
Al1 S2 2.2015(9) 7 ?
Al1 S1 2.2299(14) 5_656 ?
Al1 S3 2.2308(15) 2 ?
Al1 Ba2 3.5613(8) 5_656 ?
Al1 Ba2 3.5613(8) 3_646 ?
Al1 Ba1 3.7168(11) 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
S3 Ba1 S2 90.664(16) . 7_565 ?
S3 Ba1 S2 90.664(16) . . ?
S2 Ba1 S2 140.38(3) 7_565 . ?
S3 Ba1 Cl1 153.78(3) . . ?
S2 Ba1 Cl1 98.004(15) 7_565 . ?
S2 Ba1 Cl1 98.004(15) . . ?
S3 Ba1 S1 134.66(3) . . ?
S2 Ba1 S1 75.579(14) 7_565 . ?
S2 Ba1 S1 75.579(14) . . ?
Cl1 Ba1 S1 71.56(3) . . ?
S3 Ba1 S2 80.16(2) . 5_655 ?
S2 Ba1 S2 145.460(16) 7_565 5_655 ?
S2 Ba1 S2 73.45(2) . 5_655 ?
Cl1 Ba1 S2 78.72(2) . 5_655 ?
S1 Ba1 S2 132.986(17) . 5_655 ?
S3 Ba1 S2 80.16(2) . 3_655 ?
S2 Ba1 S2 73.45(2) 7_565 3_655 ?
S2 Ba1 S2 145.460(16) . 3_655 ?
Cl1 Ba1 S2 78.72(2) . 3_655 ?
S1 Ba1 S2 132.986(17) . 3_655 ?
S2 Ba1 S2 72.19(2) 5_655 3_655 ?
S3 Ba1 Al1 76.35(3) . 5_655 ?
S2 Ba1 Al1 109.382(14) 7_565 5_655 ?
S2 Ba1 Al1 109.382(14) . 5_655 ?
Cl1 Ba1 Al1 77.43(3) . 5_655 ?
S1 Ba1 Al1 148.98(3) . 5_655 ?
S2 Ba1 Al1 36.119(12) 5_655 5_655 ?
S2 Ba1 Al1 36.119(12) 3_655 5_655 ?
S3 Ba1 Ba2 142.623(7) . 7_565 ?
S2 Ba1 Ba2 52.095(14) 7_565 7_565 ?
S2 Ba1 Ba2 119.176(15) . 7_565 ?
Cl1 Ba1 Ba2 50.047(12) . 7_565 ?
S1 Ba1 Ba2 47.743(11) . 7_565 ?
S2 Ba1 Ba2 127.384(15) 5_655 7_565 ?
S2 Ba1 Ba2 85.251(14) 3_655 7_565 ?
Al1 Ba1 Ba2 110.063(15) 5_655 7_565 ?
S3 Ba1 Ba2 49.415(13) . 6_556 ?
S2 Ba1 Ba2 111.326(16) 7_565 6_556 ?
S2 Ba1 Ba2 46.023(14) . 6_556 ?
Cl1 Ba1 Ba2 144.015(7) . 6_556 ?
S1 Ba1 Ba2 95.408(15) . 6_556 ?
S2 Ba1 Ba2 87.751(14) 5_655 6_556 ?
S2 Ba1 Ba2 128.555(14) 3_655 6_556 ?
Al1 Ba1 Ba2 110.033(15) 5_655 6_556 ?
Ba2 Ba1 Ba2 139.866(6) 7_565 6_556 ?
S3 Ba1 Ba2 49.415(13) . 4_455 ?
S2 Ba1 Ba2 46.023(14) 7_565 4_455 ?
S2 Ba1 Ba2 111.326(16) . 4_455 ?
Cl1 Ba1 Ba2 144.015(7) . 4_455 ?
S1 Ba1 Ba2 95.408(15) . 4_455 ?
S2 Ba1 Ba2 128.555(14) 5_655 4_455 ?
S2 Ba1 Ba2 87.751(14) 3_655 4_455 ?
Al1 Ba1 Ba2 110.033(15) 5_655 4_455 ?
Ba2 Ba1 Ba2 96.085(7) 7_565 4_455 ?
Ba2 Ba1 Ba2 68.429(9) 6_556 4_455 ?
S1 Ba2 S3 84.18(2) 5_656 5_655 ?
S1 Ba2 S1 95.381(9) 5_656 . ?
S3 Ba2 S1 137.41(2) 5_655 . ?
S1 Ba2 S2 131.383(18) 5_656 6_656 ?
S3 Ba2 S2 65.27(2) 5_655 6_656 ?
S1 Ba2 S2 132.843(19) . 6_656 ?
S1 Ba2 Cl1 66.22(2) 5_656 2_655 ?
S3 Ba2 Cl1 87.52(2) 5_655 2_655 ?
S1 Ba2 Cl1 131.20(2) . 2_655 ?
S2 Ba2 Cl1 75.14(2) 6_656 2_655 ?
S1 Ba2 Cl1 149.16(2) 5_656 . ?
S3 Ba2 Cl1 91.679(19) 5_655 . ?
S1 Ba2 Cl1 67.49(2) . . ?
S2 Ba2 Cl1 72.22(2) 6_656 . ?
Cl1 Ba2 Cl1 144.309(7) 2_655 . ?
S1 Ba2 S3 126.83(2) 5_656 6_656 ?
S3 Ba2 S3 143.761(11) 5_655 6_656 ?
S1 Ba2 S3 65.54(2) . 6_656 ?
S2 Ba2 S3 79.02(2) 6_656 6_656 ?
Cl1 Ba2 S3 89.247(18) 2_655 6_656 ?
Cl1 Ba2 S3 70.84(2) . 6_656 ?
S1 Ba2 S2 64.08(2) 5_656 . ?
S3 Ba2 S2 73.04(2) 5_655 . ?
S1 Ba2 S2 68.774(19) . . ?
S2 Ba2 S2 131.330(9) 6_656 . ?
Cl1 Ba2 S2 127.891(18) 2_655 . ?
Cl1 Ba2 S2 85.44(2) . . ?
S3 Ba2 S2 133.702(18) 6_656 . ?
S1 Ba2 Al1 98.03(2) 5_656 5_656 ?
S3 Ba2 Al1 174.72(2) 5_655 5_656 ?
S1 Ba2 Al1 37.79(2) . 5_656 ?
S2 Ba2 Al1 115.88(2) 6_656 5_656 ?
Cl1 Ba2 Al1 97.77(2) 2_655 5_656 ?
Cl1 Ba2 Al1 83.963(19) . 5_656 ?
S3 Ba2 Al1 36.87(2) 6_656 5_656 ?
S2 Ba2 Al1 103.55(2) . 5_656 ?
S1 Ba2 S2 67.533(18) 5_656 5_656 ?
S3 Ba2 S2 148.604(17) 5_655 5_656 ?
S1 Ba2 S2 62.044(19) . 5_656 ?
S2 Ba2 S2 124.282(17) 6_656 5_656 ?
Cl1 Ba2 S2 69.181(19) 2_655 5_656 ?
Cl1 Ba2 S2 119.568(17) . 5_656 ?
S3 Ba2 S2 59.619(19) 6_656 5_656 ?
S2 Ba2 S2 104.382(16) . 5_656 ?
Al1 Ba2 S2 35.605(16) 5_656 5_656 ?
S1 Ba2 Ba2 47.392(12) 5_656 7 ?
S3 Ba2 Ba2 47.992(12) 5_655 7 ?
S1 Ba2 Ba2 142.116(14) . 7 ?
S2 Ba2 Ba2 85.013(12) 6_656 7 ?
Cl1 Ba2 Ba2 48.727(12) 2_655 7 ?
Cl1 Ba2 Ba2 139.521(13) . 7 ?
S3 Ba2 Ba2 137.761(13) 6_656 7 ?
S2 Ba2 Ba2 85.282(11) . 7 ?
Al1 Ba2 Ba2 136.499(13) 5_656 7 ?
S2 Ba2 Ba2 100.904(11) 5_656 7 ?
S1 Ba2 Ba2 48.157(13) 5_656 5_656 ?
S3 Ba2 Ba2 118.435(18) 5_655 5_656 ?
S1 Ba2 Ba2 47.224(14) . 5_656 ?
S2 Ba2 Ba2 175.010(14) 6_656 5_656 ?
Cl1 Ba2 Ba2 101.285(19) 2_655 5_656 ?
Cl1 Ba2 Ba2 110.277(18) . 5_656 ?
S3 Ba2 Ba2 97.591(17) 6_656 5_656 ?
S2 Ba2 Ba2 53.619(13) . 5_656 ?
Al1 Ba2 Ba2 60.764(18) 5_656 5_656 ?
S2 Ba2 Ba2 50.763(12) 5_656 5_656 ?
Ba2 Ba2 Ba2 95.248(5) 7 5_656 ?
Ba1 Cl1 Ba2 103.57(2) . 2_654 ?
Ba1 Cl1 Ba2 103.57(2) . 8_765 ?
Ba2 Cl1 Ba2 82.55(2) 2_654 8_765 ?
Ba1 Cl1 Ba2 84.72(2) . 7_565 ?
Ba2 Cl1 Ba2 169.17(3) 2_654 7_565 ?
Ba2 Cl1 Ba2 88.777(8) 8_765 7_565 ?
Ba1 Cl1 Ba2 84.72(2) . . ?
Ba2 Cl1 Ba2 88.777(8) 2_654 . ?
Ba2 Cl1 Ba2 169.17(3) 8_765 . ?
Ba2 Cl1 Ba2 99.04(3) 7_565 . ?
Al1 S1 Ba1 153.95(5) 5_656 . ?
Al1 S1 Ba2 94.90(3) 5_656 5_656 ?
Ba1 S1 Ba2 104.15(2) . 5_656 ?
Al1 S1 Ba2 94.90(3) 5_656 3_656 ?
Ba1 S1 Ba2 104.15(2) . 3_656 ?
Ba2 S1 Ba2 85.22(2) 5_656 3_656 ?
Al1 S1 Ba2 78.13(3) 5_656 7_565 ?
Ba1 S1 Ba2 86.023(19) . 7_565 ?
Ba2 S1 Ba2 167.12(3) 5_656 7_565 ?
Ba2 S1 Ba2 84.619(9) 3_656 7_565 ?
Al1 S1 Ba2 78.13(3) 5_656 . ?
Ba1 S1 Ba2 86.023(19) . . ?
Ba2 S1 Ba2 84.619(9) 5_656 . ?
Ba2 S1 Ba2 167.12(3) 3_656 . ?
Ba2 S1 Ba2 104.23(3) 7_565 . ?
Al1 S2 Ba1 167.56(4) . . ?
Al1 S2 Ba1 84.39(3) . 5_655 ?
Ba1 S2 Ba1 106.55(2) . 5_655 ?
Al1 S2 Ba2 91.03(4) . 6_556 ?
Ba1 S2 Ba2 92.400(19) . 6_556 ?
Ba1 S2 Ba2 102.01(2) 5_655 6_556 ?
Al1 S2 Ba2 88.22(4) . . ?
Ba1 S2 Ba2 84.401(17) . . ?
Ba1 S2 Ba2 98.28(2) 5_655 . ?
Ba2 S2 Ba2 159.52(2) 6_556 . ?
Al1 S2 Ba2 70.36(3) . 5_656 ?
Ba1 S2 Ba2 98.044(19) . 5_656 ?
Ba1 S2 Ba2 154.04(2) 5_655 5_656 ?
Ba2 S2 Ba2 84.854(16) 6_556 5_656 ?
Ba2 S2 Ba2 75.618(16) . 5_656 ?
Al1 S3 Ba1 153.65(5) 2_554 . ?
Al1 S3 Ba2 91.72(3) 2_554 5_655 ?
Ba1 S3 Ba2 107.61(2) . 5_655 ?
Al1 S3 Ba2 91.72(3) 2_554 3_655 ?
Ba1 S3 Ba2 107.61(2) . 3_655 ?
Ba2 S3 Ba2 84.02(2) 5_655 3_655 ?
Al1 S3 Ba2 73.32(3) 2_554 4_455 ?
Ba1 S3 Ba2 89.28(2) . 4_455 ?
Ba2 S3 Ba2 162.83(3) 5_655 4_455 ?
Ba2 S3 Ba2 87.964(8) 3_655 4_455 ?
Al1 S3 Ba2 73.32(3) 2_554 6_556 ?
Ba1 S3 Ba2 89.28(2) . 6_556 ?
Ba2 S3 Ba2 87.964(8) 5_655 6_556 ?
Ba2 S3 Ba2 162.83(3) 3_655 6_556 ?
Ba2 S3 Ba2 95.52(3) 4_455 6_556 ?
S2 Al1 S2 118.87(6) 7 . ?
S2 Al1 S1 107.51(4) 7 5_656 ?
S2 Al1 S1 107.51(4) . 5_656 ?
S2 Al1 S3 106.19(4) 7 2 ?
S2 Al1 S3 106.19(4) . 2 ?
S1 Al1 S3 110.48(6) 5_656 2 ?
S2 Al1 Ba2 166.93(4) 7 5_656 ?
S2 Al1 Ba2 74.04(2) . 5_656 ?
S1 Al1 Ba2 64.08(2) 5_656 5_656 ?
S3 Al1 Ba2 69.81(3) 2 5_656 ?
S2 Al1 Ba2 74.04(2) 7 3_646 ?
S2 Al1 Ba2 166.93(4) . 3_646 ?
S1 Al1 Ba2 64.08(2) 5_656 3_646 ?
S3 Al1 Ba2 69.81(3) 2 3_646 ?
Ba2 Al1 Ba2 93.00(3) 5_656 3_646 ?
S2 Al1 Ba1 59.49(3) 7 5_655 ?
S2 Al1 Ba1 59.49(3) . 5_655 ?
S1 Al1 Ba1 122.93(5) 5_656 5_655 ?
S3 Al1 Ba1 126.59(5) 2 5_655 ?
Ba2 Al1 Ba1 133.153(14) 5_656 5_655 ?
Ba2 Al1 Ba1 133.153(14) 3_646 5_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_basc
_database_code_depnum_ccdc_archive 'CCDC 1912846'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al Ba3 Cl Se4'
_chemical_formula_weight         790.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   12.6532(18)
_cell_length_b                   9.8696(14)
_cell_length_c                   8.7452(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1092.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3070
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.806
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    24.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4584
_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            6344
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         27.54
_reflns_number_total             1325
_reflns_number_gt                1202
_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)+(0.0181P)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       0.00290(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1325
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.48749(3) 0.2500 0.08629(3) 0.01320(9) Uani 1 2 d S . .
Ba2 Ba 0.66984(2) -0.02026(2) 0.41787(3) 0.01816(8) Uani 1 1 d . . .
Cl1 Cl 0.72883(12) 0.2500 0.16322(17) 0.0254(3) Uani 1 2 d S . .
Se1 Se 0.50650(4) 0.2500 0.46106(6) 0.01450(13) Uani 1 2 d S . .
Se2 Se 0.42654(3) -0.04657(4) 0.18803(4) 0.01654(11) Uani 1 1 d . . .
Se3 Se 0.28979(4) 0.2500 -0.13450(6) 0.01665(13) Uani 1 2 d S . .
Al1 Al 0.39268(13) -0.2500 0.31303(17) 0.0102(3) 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 Cl1 3.1270(16) . ?
Ba1 Se2 3.1550(5) 7_565 ?
Ba1 Se2 3.1550(5) . ?
Ba1 Se3 3.1599(7) . ?
Ba1 Se1 3.2863(8) . ?
Ba1 Se2 3.3120(5) 5_655 ?
Ba1 Se2 3.3120(5) 3_655 ?
Ba1 Al1 3.8071(16) 5_655 ?
Ba1 Ba2 4.5659(5) 7_565 ?
Ba1 Ba2 4.5659(5) . ?
Ba1 Ba2 4.8239(6) 6_556 ?
Ba1 Ba2 4.8239(6) 4_455 ?
Ba2 Se1 3.3527(6) 5_656 ?
Ba2 Cl1 3.3748(11) 2_655 ?
Ba2 Se2 3.3875(7) 6_656 ?
Ba2 Se1 3.3955(5) . ?
Ba2 Se3 3.3975(6) 5_655 ?
Ba2 Cl1 3.5540(10) . ?
Ba2 Se3 3.6066(5) 6_656 ?
Ba2 Al1 3.6440(11) 5_656 ?
Ba2 Se2 3.6858(6) . ?
Ba2 Se2 3.7150(6) 5_656 ?
Ba2 Ba2 4.5349(8) 7 ?
Ba2 Ba2 4.5494(8) 5_656 ?
Cl1 Ba2 3.3748(11) 2_654 ?
Cl1 Ba2 3.3748(11) 8_765 ?
Cl1 Ba2 3.5540(10) 7_565 ?
Se1 Al1 2.3517(16) 5_656 ?
Se1 Ba2 3.3527(6) 5_656 ?
Se1 Ba2 3.3527(6) 3_656 ?
Se1 Ba2 3.3955(5) 7_565 ?
Se2 Al1 2.3258(9) . ?
Se2 Ba1 3.3120(5) 5_655 ?
Se2 Ba2 3.3875(7) 6_556 ?
Se2 Ba2 3.7150(6) 5_656 ?
Se3 Al1 2.3541(17) 2_554 ?
Se3 Ba2 3.3975(6) 5_655 ?
Se3 Ba2 3.3975(6) 3_655 ?
Se3 Ba2 3.6066(5) 4_455 ?
Se3 Ba2 3.6066(5) 6_556 ?
Al1 Se2 2.3258(9) 7 ?
Al1 Se1 2.3517(16) 5_656 ?
Al1 Se3 2.3541(17) 2 ?
Al1 Ba2 3.6440(11) 5_656 ?
Al1 Ba2 3.6440(11) 3_646 ?
Al1 Ba1 3.8071(16) 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
Cl1 Ba1 Se2 100.254(14) . 7_565 ?
Cl1 Ba1 Se2 100.254(14) . . ?
Se2 Ba1 Se2 136.174(19) 7_565 . ?
Cl1 Ba1 Se3 154.76(3) . . ?
Se2 Ba1 Se3 88.787(11) 7_565 . ?
Se2 Ba1 Se3 88.787(11) . . ?
Cl1 Ba1 Se1 73.38(3) . . ?
Se2 Ba1 Se1 74.730(10) 7_565 . ?
Se2 Ba1 Se1 74.730(10) . . ?
Se3 Ba1 Se1 131.861(18) . . ?
Cl1 Ba1 Se2 80.51(2) . 5_655 ?
Se2 Ba1 Se2 147.882(11) 7_565 5_655 ?
Se2 Ba1 Se2 73.868(14) . 5_655 ?
Se3 Ba1 Se2 79.480(15) . 5_655 ?
Se1 Ba1 Se2 134.294(12) . 5_655 ?
Cl1 Ba1 Se2 80.51(2) . 3_655 ?
Se2 Ba1 Se2 73.868(14) 7_565 3_655 ?
Se2 Ba1 Se2 147.882(11) . 3_655 ?
Se3 Ba1 Se2 79.480(15) . 3_655 ?
Se1 Ba1 Se2 134.294(12) . 3_655 ?
Se2 Ba1 Se2 74.631(17) 5_655 3_655 ?
Cl1 Ba1 Al1 78.95(4) . 5_655 ?
Se2 Ba1 Al1 110.857(10) 7_565 5_655 ?
Se2 Ba1 Al1 110.857(10) . 5_655 ?
Se3 Ba1 Al1 75.81(3) . 5_655 ?
Se1 Ba1 Al1 152.33(3) . 5_655 ?
Se2 Ba1 Al1 37.325(9) 5_655 5_655 ?
Se2 Ba1 Al1 37.325(9) 3_655 5_655 ?
Cl1 Ba1 Ba2 50.938(18) . 7_565 ?
Se2 Ba1 Ba2 53.304(11) 7_565 7_565 ?
Se2 Ba1 Ba2 119.104(13) . 7_565 ?
Se3 Ba1 Ba2 142.008(7) . 7_565 ?
Se1 Ba1 Ba2 47.904(9) . 7_565 ?
Se2 Ba1 Ba2 130.403(14) 5_655 7_565 ?
Se2 Ba1 Ba2 86.553(13) 3_655 7_565 ?
Al1 Ba1 Ba2 112.41(2) 5_655 7_565 ?
Cl1 Ba1 Ba2 50.938(18) . . ?
Se2 Ba1 Ba2 119.104(13) 7_565 . ?
Se2 Ba1 Ba2 53.304(11) . . ?
Se3 Ba1 Ba2 142.008(7) . . ?
Se1 Ba1 Ba2 47.904(9) . . ?
Se2 Ba1 Ba2 86.553(13) 5_655 . ?
Se2 Ba1 Ba2 130.403(14) 3_655 . ?
Al1 Ba1 Ba2 112.41(2) 5_655 . ?
Ba2 Ba1 Ba2 71.492(12) 7_565 . ?
Cl1 Ba1 Ba2 144.616(10) . 6_556 ?
Se2 Ba1 Ba2 108.148(14) 7_565 6_556 ?
Se2 Ba1 Ba2 44.396(9) . 6_556 ?
Se3 Ba1 Ba2 48.382(10) . 6_556 ?
Se1 Ba1 Ba2 93.927(10) . 6_556 ?
Se2 Ba1 Ba2 86.159(11) 5_655 6_556 ?
Se2 Ba1 Ba2 127.114(12) 3_655 6_556 ?
Al1 Ba1 Ba2 108.96(2) 5_655 6_556 ?
Ba2 Ba1 Ba2 138.492(9) 7_565 6_556 ?
Ba2 Ba1 Ba2 95.901(10) . 6_556 ?
Cl1 Ba1 Ba2 144.616(10) . 4_455 ?
Se2 Ba1 Ba2 44.396(9) 7_565 4_455 ?
Se2 Ba1 Ba2 108.148(14) . 4_455 ?
Se3 Ba1 Ba2 48.382(10) . 4_455 ?
Se1 Ba1 Ba2 93.927(10) . 4_455 ?
Se2 Ba1 Ba2 127.114(12) 5_655 4_455 ?
Se2 Ba1 Ba2 86.159(11) 3_655 4_455 ?
Al1 Ba1 Ba2 108.96(2) 5_655 4_455 ?
Ba2 Ba1 Ba2 95.901(10) 7_565 4_455 ?
Ba2 Ba1 Ba2 138.492(9) . 4_455 ?
Ba2 Ba1 Ba2 67.138(13) 6_556 4_455 ?
Se1 Ba2 Cl1 66.27(3) 5_656 2_655 ?
Se1 Ba2 Se2 132.267(13) 5_656 6_656 ?
Cl1 Ba2 Se2 76.00(3) 2_655 6_656 ?
Se1 Ba2 Se1 95.224(13) 5_656 . ?
Cl1 Ba2 Se1 133.50(3) 2_655 . ?
Se2 Ba2 Se1 132.400(13) 6_656 . ?
Se1 Ba2 Se3 83.052(14) 5_656 5_655 ?
Cl1 Ba2 Se3 87.61(2) 2_655 5_655 ?
Se2 Ba2 Se3 66.752(12) 6_656 5_655 ?
Se1 Ba2 Se3 134.181(15) . 5_655 ?
Se1 Ba2 Cl1 147.69(3) 5_656 . ?
Cl1 Ba2 Cl1 145.372(10) 2_655 . ?
Se2 Ba2 Cl1 71.63(2) 6_656 . ?
Se1 Ba2 Cl1 66.92(2) . . ?
Se3 Ba2 Cl1 90.70(2) 5_655 . ?
Se1 Ba2 Se3 127.905(15) 5_656 6_656 ?
Cl1 Ba2 Se3 90.18(2) 2_655 6_656 ?
Se2 Ba2 Se3 78.276(13) 6_656 6_656 ?
Se1 Ba2 Se3 67.465(15) . 6_656 ?
Se3 Ba2 Se3 144.435(11) 5_655 6_656 ?
Cl1 Ba2 Se3 71.68(2) . 6_656 ?
Se1 Ba2 Al1 98.43(2) 5_656 5_656 ?
Cl1 Ba2 Al1 99.42(3) 2_655 5_656 ?
Se2 Ba2 Al1 116.16(3) 6_656 5_656 ?
Se1 Ba2 Al1 38.83(2) . 5_656 ?
Se3 Ba2 Al1 172.84(2) 5_655 5_656 ?
Cl1 Ba2 Al1 84.31(3) . 5_656 ?
Se3 Ba2 Al1 37.89(3) 6_656 5_656 ?
Se1 Ba2 Se2 64.450(13) 5_656 . ?
Cl1 Ba2 Se2 128.08(2) 2_655 . ?
Se2 Ba2 Se2 130.270(11) 6_656 . ?
Se1 Ba2 Se2 66.896(13) . . ?
Se3 Ba2 Se2 71.384(13) 5_655 . ?
Cl1 Ba2 Se2 83.49(3) . . ?
Se3 Ba2 Se2 133.636(12) 6_656 . ?
Al1 Ba2 Se2 102.85(3) 5_656 . ?
Se1 Ba2 Se2 66.960(12) 5_656 5_656 ?
Cl1 Ba2 Se2 69.77(3) 2_655 5_656 ?
Se2 Ba2 Se2 125.592(12) 6_656 5_656 ?
Se1 Ba2 Se2 63.735(11) . 5_656 ?
Se3 Ba2 Se2 147.621(12) 5_655 5_656 ?
Cl1 Ba2 Se2 121.13(2) . 5_656 ?
Se3 Ba2 Se2 61.282(12) 6_656 5_656 ?
Al1 Ba2 Se2 36.833(18) 5_656 5_656 ?
Se2 Ba2 Se2 104.137(13) . 5_656 ?
Se1 Ba2 Ba2 47.445(9) 5_656 7 ?
Cl1 Ba2 Ba2 47.787(17) 2_655 7 ?
Se2 Ba2 Ba2 85.603(7) 6_656 7 ?
Se1 Ba2 Ba2 141.772(10) . 7 ?
Se3 Ba2 Ba2 48.134(9) 5_655 7 ?
Cl1 Ba2 Ba2 138.635(18) . 7 ?
Se3 Ba2 Ba2 137.695(9) 6_656 7 ?
Al1 Ba2 Ba2 137.052(18) 5_656 7 ?
Se2 Ba2 Ba2 85.959(6) . 7 ?
Se2 Ba2 Ba2 100.227(7) 5_656 7 ?
Se1 Ba2 Ba2 48.010(10) 5_656 5_656 ?
Cl1 Ba2 Ba2 102.55(3) 2_655 5_656 ?
Se2 Ba2 Ba2 177.361(12) 6_656 5_656 ?
Se1 Ba2 Ba2 47.214(10) . 5_656 ?
Se3 Ba2 Ba2 115.531(13) 5_655 5_656 ?
Cl1 Ba2 Ba2 109.29(2) . 5_656 ?
Se3 Ba2 Ba2 99.596(13) 6_656 5_656 ?
Al1 Ba2 Ba2 61.75(2) 5_656 5_656 ?
Se2 Ba2 Ba2 52.359(12) . 5_656 ?
Se2 Ba2 Ba2 51.778(8) 5_656 5_656 ?
Ba2 Ba2 Ba2 95.043(6) 7 5_656 ?
Ba1 Cl1 Ba2 103.55(4) . 2_654 ?
Ba1 Cl1 Ba2 103.55(4) . 8_765 ?
Ba2 Cl1 Ba2 84.43(3) 2_654 8_765 ?
Ba1 Cl1 Ba2 85.97(3) . 7_565 ?
Ba2 Cl1 Ba2 169.25(4) 2_654 7_565 ?
Ba2 Cl1 Ba2 88.505(11) 8_765 7_565 ?
Ba1 Cl1 Ba2 85.97(3) . . ?
Ba2 Cl1 Ba2 88.505(11) 2_654 . ?
Ba2 Cl1 Ba2 169.25(4) 8_765 . ?
Ba2 Cl1 Ba2 97.27(4) 7_565 . ?
Al1 Se1 Ba1 151.35(5) 5_656 . ?
Al1 Se1 Ba2 95.49(3) 5_656 5_656 ?
Ba1 Se1 Ba2 105.441(14) . 5_656 ?
Al1 Se1 Ba2 95.49(3) 5_656 3_656 ?
Ba1 Se1 Ba2 105.441(14) . 3_656 ?
Ba2 Se1 Ba2 85.111(18) 5_656 3_656 ?
Al1 Se1 Ba2 76.31(3) 5_656 7_565 ?
Ba1 Se1 Ba2 86.192(12) . 7_565 ?
Ba2 Se1 Ba2 166.288(16) 5_656 7_565 ?
Ba2 Se1 Ba2 84.776(12) 3_656 7_565 ?
Al1 Se1 Ba2 76.31(3) 5_656 . ?
Ba1 Se1 Ba2 86.192(12) . . ?
Ba2 Se1 Ba2 84.776(12) 5_656 . ?
Ba2 Se1 Ba2 166.288(16) 3_656 . ?
Ba2 Se1 Ba2 103.54(2) 7_565 . ?
Al1 Se2 Ba1 168.08(4) . . ?
Al1 Se2 Ba1 82.97(4) . 5_655 ?
Ba1 Se2 Ba1 106.132(14) . 5_655 ?
Al1 Se2 Ba2 91.04(4) . 6_556 ?
Ba1 Se2 Ba2 94.941(13) . 6_556 ?
Ba1 Se2 Ba2 99.404(14) 5_655 6_556 ?
Al1 Se2 Ba2 87.61(4) . . ?
Ba1 Se2 Ba2 83.354(12) . . ?
Ba1 Se2 Ba2 99.403(14) 5_655 . ?
Ba2 Se2 Ba2 160.832(13) 6_556 . ?
Al1 Se2 Ba2 69.93(3) . 5_656 ?
Ba1 Se2 Ba2 100.204(13) . 5_656 ?
Ba1 Se2 Ba2 152.553(13) 5_655 5_656 ?
Ba2 Se2 Ba2 85.713(12) 6_556 5_656 ?
Ba2 Se2 Ba2 75.863(13) . 5_656 ?
Al1 Se3 Ba1 153.58(4) 2_554 . ?
Al1 Se3 Ba2 90.30(3) 2_554 5_655 ?
Ba1 Se3 Ba2 109.067(16) . 5_655 ?
Al1 Se3 Ba2 90.30(3) 2_554 3_655 ?
Ba1 Se3 Ba2 109.067(16) . 3_655 ?
Ba2 Se3 Ba2 83.731(18) 5_655 3_655 ?
Al1 Se3 Ba2 71.92(3) 2_554 4_455 ?
Ba1 Se3 Ba2 90.697(14) . 4_455 ?
Ba2 Se3 Ba2 160.048(18) 5_655 4_455 ?
Ba2 Se3 Ba2 87.296(11) 3_655 4_455 ?
Al1 Se3 Ba2 71.92(3) 2_554 6_556 ?
Ba1 Se3 Ba2 90.697(14) . 6_556 ?
Ba2 Se3 Ba2 87.296(11) 5_655 6_556 ?
Ba2 Se3 Ba2 160.048(18) 3_655 6_556 ?
Ba2 Se3 Ba2 95.390(18) 4_455 6_556 ?
Se2 Al1 Se2 119.36(7) 7 . ?
Se2 Al1 Se1 107.15(4) 7 5_656 ?
Se2 Al1 Se1 107.15(4) . 5_656 ?
Se2 Al1 Se3 105.80(5) 7 2 ?
Se2 Al1 Se3 105.80(5) . 2 ?
Se1 Al1 Se3 111.61(6) 5_656 2 ?
Se2 Al1 Ba2 167.26(5) 7 5_656 ?
Se2 Al1 Ba2 73.24(2) . 5_656 ?
Se1 Al1 Ba2 64.86(3) 5_656 5_656 ?
Se3 Al1 Ba2 70.19(3) 2 5_656 ?
Se2 Al1 Ba2 73.24(2) 7 3_646 ?
Se2 Al1 Ba2 167.26(5) . 3_646 ?
Se1 Al1 Ba2 64.86(3) 5_656 3_646 ?
Se3 Al1 Ba2 70.19(3) 2 3_646 ?
Ba2 Al1 Ba2 94.10(4) 5_656 3_646 ?
Se2 Al1 Ba1 59.70(3) 7 5_655 ?
Se2 Al1 Ba1 59.70(3) . 5_655 ?
Se1 Al1 Ba1 123.68(6) 5_656 5_655 ?
Se3 Al1 Ba1 124.71(5) 2 5_655 ?
Ba2 Al1 Ba1 132.754(19) 5_656 5_655 ?
Ba2 Al1 Ba1 132.754(19) 3_646 5_655 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.249
