# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_uuu
_database_code_depnum_ccdc_archive 'CCDC 2077821'
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Se5 Si'
_chemical_formula_weight         834.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, 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                   12.436(3)
_cell_length_b                   9.889(2)
_cell_length_c                   8.9564(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1101.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1568
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.035
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    27.169
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6463
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.803
_diffrn_reflns_theta_max         27.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1315
_reflns_number_gt                1154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+32.3818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00087(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1315
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.47783(7) 0.750000 0.88666(9) 0.0139(2) Uani 1 2 d S T P . .
Ba2 Ba 0.68125(5) 0.48220(7) 0.57512(8) 0.0209(2) Uani 1 1 d . . . . .
Si1 Si 0.4011(3) 0.250000 0.6941(4) 0.0074(7) Uani 1 2 d S T P . .
Se1 Se 0.22116(11) 0.250000 0.65164(15) 0.0132(3) Uani 1 2 d S T P . .
Se2 Se 0.49693(11) 0.250000 0.48185(15) 0.0141(3) Uani 1 2 d S T P . .
Se3 Se 0.44537(8) 0.43756(10) 0.81988(11) 0.0162(3) Uani 1 1 d . . . . .
Se4 Se 0.73439(12) 0.750000 0.81496(17) 0.0206(4) Uani 1 2 d S T P . .


_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 3.1727(12) . ?
Ba1 Se3 3.1727(12) 7_575 ?
Ba1 Se4 3.2545(19) . ?
Ba1 Se2 3.3154(17) 5_666 ?
Ba1 Se3 3.3556(14) 3_657 ?
Ba1 Se3 3.3556(14) 5_667 ?
Ba1 Se1 3.4287(17) 2_565 ?
Ba1 Se4 3.5249(18) 6_557 ?
Ba1 Ba2 4.5534(12) 6_557 ?
Ba1 Ba2 4.5534(12) 4_466 ?
Ba1 Ba2 4.6041(11) 7_575 ?
Ba1 Ba2 4.6041(11) . ?
Ba2 Se2 3.3502(13) . ?
Ba2 Se1 3.3923(13) 6_657 ?
Ba2 Se4 3.4354(14) 2_664 ?
Ba2 Se3 3.4449(14) 6_657 ?
Ba2 Se4 3.4733(13) . ?
Ba2 Se2 3.4905(12) 5_666 ?
Ba2 Se1 3.5511(12) 5_666 ?
Ba2 Se3 3.6885(13) . ?
Ba2 Si1 3.725(3) 5_666 ?
Ba2 Ba2 4.5922(17) 7_565 ?
Si1 Se3 2.239(2) . ?
Si1 Se3 2.239(2) 7_565 ?
Si1 Se2 2.244(4) . ?
Si1 Se1 2.269(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se3 Ba1 Se3 153.71(5) . 7_575 ?
Se3 Ba1 Se4 95.02(3) . . ?
Se3 Ba1 Se4 95.02(3) 7_575 . ?
Se3 Ba1 Se2 79.89(2) . 5_666 ?
Se3 Ba1 Se2 79.89(2) 7_575 5_666 ?
Se4 Ba1 Se2 73.19(4) . 5_666 ?
Se3 Ba1 Se3 136.23(3) . 3_657 ?
Se3 Ba1 Se3 69.24(3) 7_575 3_657 ?
Se4 Ba1 Se3 82.85(3) . 3_657 ?
Se2 Ba1 Se3 138.83(3) 5_666 3_657 ?
Se3 Ba1 Se3 69.24(3) . 5_667 ?
Se3 Ba1 Se3 136.23(3) 7_575 5_667 ?
Se4 Ba1 Se3 82.85(3) . 5_667 ?
Se2 Ba1 Se3 138.83(3) 5_666 5_667 ?
Se3 Ba1 Se3 67.11(4) 3_657 5_667 ?
Se3 Ba1 Se1 92.22(3) . 2_565 ?
Se3 Ba1 Se1 92.22(3) 7_575 2_565 ?
Se4 Ba1 Se1 147.58(4) . 2_565 ?
Se2 Ba1 Se1 139.23(4) 5_666 2_565 ?
Se3 Ba1 Se1 70.32(3) 3_657 2_565 ?
Se3 Ba1 Se1 70.32(3) 5_667 2_565 ?
Se3 Ba1 Se4 78.12(2) . 6_557 ?
Se3 Ba1 Se4 78.12(2) 7_575 6_557 ?
Se4 Ba1 Se4 137.80(3) . 6_557 ?
Se2 Ba1 Se4 64.62(4) 5_666 6_557 ?
Se3 Ba1 Se4 130.22(3) 3_657 6_557 ?
Se3 Ba1 Se4 130.22(3) 5_667 6_557 ?
Se1 Ba1 Se4 74.62(4) 2_565 6_557 ?
Se3 Ba1 Ba2 49.06(2) . 6_557 ?
Se3 Ba1 Ba2 118.52(3) 7_575 6_557 ?
Se4 Ba1 Ba2 143.989(14) . 6_557 ?
Se2 Ba1 Ba2 98.71(3) 5_666 6_557 ?
Se3 Ba1 Ba2 119.54(3) 3_657 6_557 ?
Se3 Ba1 Ba2 81.38(2) 5_667 6_557 ?
Se1 Ba1 Ba2 50.46(2) 2_565 6_557 ?
Se4 Ba1 Ba2 48.92(2) 6_557 6_557 ?
Se3 Ba1 Ba2 118.52(3) . 4_466 ?
Se3 Ba1 Ba2 49.06(2) 7_575 4_466 ?
Se4 Ba1 Ba2 143.989(14) . 4_466 ?
Se2 Ba1 Ba2 98.71(3) 5_666 4_466 ?
Se3 Ba1 Ba2 81.38(2) 3_657 4_466 ?
Se3 Ba1 Ba2 119.54(3) 5_667 4_466 ?
Se1 Ba1 Ba2 50.46(2) 2_565 4_466 ?
Se4 Ba1 Ba2 48.92(2) 6_557 4_466 ?
Ba2 Ba1 Ba2 71.13(3) 6_557 4_466 ?
Se3 Ba1 Ba2 121.05(3) . 7_575 ?
Se3 Ba1 Ba2 52.81(2) 7_575 7_575 ?
Se4 Ba1 Ba2 48.84(2) . 7_575 ?
Se2 Ba1 Ba2 49.06(2) 5_666 7_575 ?
Se3 Ba1 Ba2 90.02(3) 3_657 7_575 ?
Se3 Ba1 Ba2 129.51(3) 5_667 7_575 ?
Se1 Ba1 Ba2 144.689(13) 2_565 7_575 ?
Se4 Ba1 Ba2 99.29(3) 6_557 7_575 ?
Ba2 Ba1 Ba2 145.60(2) 6_557 7_575 ?
Ba2 Ba1 Ba2 98.978(19) 4_466 7_575 ?
Se3 Ba1 Ba2 52.81(2) . . ?
Se3 Ba1 Ba2 121.05(3) 7_575 . ?
Se4 Ba1 Ba2 48.84(2) . . ?
Se2 Ba1 Ba2 49.06(2) 5_666 . ?
Se3 Ba1 Ba2 129.51(3) 3_657 . ?
Se3 Ba1 Ba2 90.02(3) 5_667 . ?
Se1 Ba1 Ba2 144.689(13) 2_565 . ?
Se4 Ba1 Ba2 99.29(3) 6_557 . ?
Ba2 Ba1 Ba2 98.979(19) 6_557 . ?
Ba2 Ba1 Ba2 145.60(2) 4_466 . ?
Ba2 Ba1 Ba2 70.23(2) 7_575 . ?
Se2 Ba2 Se1 79.40(3) . 6_657 ?
Se2 Ba2 Se4 65.27(4) . 2_664 ?
Se1 Ba2 Se4 89.56(3) 6_657 2_664 ?
Se2 Ba2 Se3 129.24(3) . 6_657 ?
Se1 Ba2 Se3 64.97(3) 6_657 6_657 ?
Se4 Ba2 Se3 78.95(4) 2_664 6_657 ?
Se2 Ba2 Se4 143.80(4) . . ?
Se1 Ba2 Se4 92.41(3) 6_657 . ?
Se4 Ba2 Se4 150.57(2) 2_664 . ?
Se3 Ba2 Se4 75.37(3) 6_657 . ?
Se2 Ba2 Se2 92.82(2) . 5_666 ?
Se1 Ba2 Se2 135.39(4) 6_657 5_666 ?
Se4 Ba2 Se2 127.00(4) 2_664 5_666 ?
Se3 Ba2 Se2 137.93(3) 6_657 5_666 ?
Se4 Ba2 Se2 68.45(3) . 5_666 ?
Se2 Ba2 Se1 127.04(4) . 5_666 ?
Se1 Ba2 Se1 150.15(2) 6_657 5_666 ?
Se4 Ba2 Se1 90.35(3) 2_664 5_666 ?
Se3 Ba2 Se1 85.75(3) 6_657 5_666 ?
Se4 Ba2 Se1 73.74(3) . 5_666 ?
Se2 Ba2 Se1 64.38(3) 5_666 5_666 ?
Se2 Ba2 Se3 61.45(3) . . ?
Se1 Ba2 Se3 66.83(3) 6_657 . ?
Se4 Ba2 Se3 124.47(3) 2_664 . ?
Se3 Ba2 Se3 125.50(2) 6_657 . ?
Se4 Ba2 Se3 82.82(3) . . ?
Se2 Ba2 Se3 70.90(3) 5_666 . ?
Se1 Ba2 Se3 134.50(3) 5_666 . ?
Se2 Ba2 Si1 97.92(5) . 5_666 ?
Se1 Ba2 Si1 171.27(6) 6_657 5_666 ?
Se4 Ba2 Si1 96.89(5) 2_664 5_666 ?
Se3 Ba2 Si1 121.99(6) 6_657 5_666 ?
Se4 Ba2 Si1 84.87(5) . 5_666 ?
Se2 Ba2 Si1 36.05(6) 5_666 5_666 ?
Se1 Ba2 Si1 36.25(6) 5_666 5_666 ?
Se3 Ba2 Si1 104.55(6) . 5_666 ?
Se2 Ba2 Ba1 166.30(3) . 6_657 ?
Se1 Ba2 Ba1 102.76(3) 6_657 6_657 ?
Se4 Ba2 Ba1 101.09(3) 2_664 6_657 ?
Se3 Ba2 Ba1 44.09(2) 6_657 6_657 ?
Se4 Ba2 Ba1 49.91(3) . 6_657 ?
Se2 Ba2 Ba1 94.81(3) 5_666 6_657 ?
Se1 Ba2 Ba1 48.12(3) 5_666 6_657 ?
Se3 Ba2 Ba1 131.99(3) . 6_657 ?
Si1 Ba2 Ba1 81.82(5) 5_666 6_657 ?
Se2 Ba2 Ba2 46.73(2) . 7_565 ?
Se1 Ba2 Ba2 47.40(2) 6_657 7_565 ?
Se4 Ba2 Ba2 48.06(2) 2_664 7_565 ?
Se3 Ba2 Ba2 82.64(2) 6_657 7_565 ?
Se4 Ba2 Ba2 139.68(2) . 7_565 ?
Se2 Ba2 Ba2 139.35(2) 5_666 7_565 ?
Se1 Ba2 Ba2 138.22(2) 5_666 7_565 ?
Se3 Ba2 Ba2 83.127(19) . 7_565 ?
Si1 Ba2 Ba2 135.31(4) 5_666 7_565 ?
Ba1 Ba2 Ba2 125.563(13) 6_657 7_565 ?
Se2 Ba2 Ba1 99.75(3) . . ?
Se1 Ba2 Ba1 91.86(3) 6_657 . ?
Se4 Ba2 Ba1 164.42(3) 2_664 . ?
Se3 Ba2 Ba1 115.60(3) 6_657 . ?
Se4 Ba2 Ba1 44.86(3) . . ?
Se2 Ba2 Ba1 45.85(3) 5_666 . ?
Se1 Ba2 Ba1 96.05(3) 5_666 . ?
Se3 Ba2 Ba1 43.26(2) . . ?
Si1 Ba2 Ba1 80.35(5) 5_666 . ?
Ba1 Ba2 Ba1 93.723(19) 6_657 . ?
Ba2 Ba2 Ba1 125.112(12) 7_565 . ?
Se3 Si1 Se3 111.88(16) . 7_565 ?
Se3 Si1 Se2 107.18(11) . . ?
Se3 Si1 Se2 107.18(11) 7_565 . ?
Se3 Si1 Se1 109.09(11) . . ?
Se3 Si1 Se1 109.09(11) 7_565 . ?
Se2 Si1 Se1 112.44(15) . . ?
Se3 Si1 Ba2 169.20(12) . 3_646 ?
Se3 Si1 Ba2 78.72(5) 7_565 3_646 ?
Se2 Si1 Ba2 66.27(7) . 3_646 ?
Se1 Si1 Ba2 67.70(7) . 3_646 ?
Se3 Si1 Ba2 78.72(5) . 5_666 ?
Se3 Si1 Ba2 169.20(12) 7_565 5_666 ?
Se2 Si1 Ba2 66.27(7) . 5_666 ?
Se1 Si1 Ba2 67.70(7) . 5_666 ?
Ba2 Si1 Ba2 90.62(8) 3_646 5_666 ?
Si1 Se1 Ba2 91.33(7) . 6_557 ?
Si1 Se1 Ba2 91.33(7) . 4_456 ?
Ba2 Se1 Ba2 85.20(4) 6_557 4_456 ?
Si1 Se1 Ba1 145.85(10) . 2_564 ?
Ba2 Se1 Ba1 113.19(3) 6_557 2_564 ?
Ba2 Se1 Ba1 113.19(3) 4_456 2_564 ?
Si1 Se1 Ba2 76.06(6) . 3_646 ?
Ba2 Se1 Ba2 165.32(4) 6_557 3_646 ?
Ba2 Se1 Ba2 87.583(18) 4_456 3_646 ?
Ba1 Se1 Ba2 81.42(3) 2_564 3_646 ?
Si1 Se1 Ba2 76.06(6) . 5_666 ?
Ba2 Se1 Ba2 87.583(18) 6_557 5_666 ?
Ba2 Se1 Ba2 165.32(4) 4_456 5_666 ?
Ba1 Se1 Ba2 81.42(3) 2_564 5_666 ?
Ba2 Se1 Ba2 96.45(4) 3_646 5_666 ?
Si1 Se2 Ba1 153.34(11) . 5_666 ?
Si1 Se2 Ba2 98.76(8) . 7_565 ?
Ba1 Se2 Ba2 100.57(3) 5_666 7_565 ?
Si1 Se2 Ba2 98.76(8) . . ?
Ba1 Se2 Ba2 100.57(3) 5_666 . ?
Ba2 Se2 Ba2 86.53(4) 7_565 . ?
Si1 Se2 Ba2 77.68(7) . 3_646 ?
Ba1 Se2 Ba2 85.10(3) 5_666 3_646 ?
Ba2 Se2 Ba2 87.18(2) 7_565 3_646 ?
Ba2 Se2 Ba2 172.21(4) . 3_646 ?
Si1 Se2 Ba2 77.68(7) . 5_666 ?
Ba1 Se2 Ba2 85.10(3) 5_666 5_666 ?
Ba2 Se2 Ba2 172.21(4) 7_565 5_666 ?
Ba2 Se2 Ba2 87.18(2) . 5_666 ?
Ba2 Se2 Ba2 98.70(4) 3_646 5_666 ?
Si1 Se3 Ba1 158.89(9) . . ?
Si1 Se3 Ba1 90.35(8) . 5_667 ?
Ba1 Se3 Ba1 110.76(3) . 5_667 ?
Si1 Se3 Ba2 90.50(10) . 6_557 ?
Ba1 Se3 Ba2 86.85(3) . 6_557 ?
Ba1 Se3 Ba2 97.37(3) 5_667 6_557 ?
Si1 Se3 Ba2 89.76(10) . . ?
Ba1 Se3 Ba2 83.93(3) . . ?
Ba1 Se3 Ba2 107.78(3) 5_667 . ?
Ba2 Se3 Ba2 154.84(4) 6_557 . ?
Ba1 Se4 Ba2 99.53(4) . 8_766 ?
Ba1 Se4 Ba2 99.53(4) . 2_665 ?
Ba2 Se4 Ba2 83.88(4) 8_766 2_665 ?
Ba1 Se4 Ba2 86.30(3) . . ?
Ba2 Se4 Ba2 170.81(4) 8_766 . ?
Ba2 Se4 Ba2 88.165(17) 2_665 . ?
Ba1 Se4 Ba2 86.30(3) . 7_575 ?
Ba2 Se4 Ba2 88.165(18) 8_766 7_575 ?
Ba2 Se4 Ba2 170.81(4) 2_665 7_575 ?
Ba2 Se4 Ba2 99.36(5) . 7_575 ?
Ba1 Se4 Ba1 160.57(5) . 6_657 ?
Ba2 Se4 Ba1 94.89(4) 8_766 6_657 ?
Ba2 Se4 Ba1 94.89(4) 2_665 6_657 ?
Ba2 Se4 Ba1 81.18(3) . 6_657 ?
Ba2 Se4 Ba1 81.18(3) 7_575 6_657 ?

_refine_diff_density_max         4.357
_refine_diff_density_min         -2.365
_refine_diff_density_rms         0.364

