The structure described by BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded to four equivalent Se(2) and eight equivalent Se(1) atoms to form a mixture of distorted corner and face-sharing BaSe12 cuboctahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Se(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Se(1) atoms. is represented by the CIF card [CIF]
data_BaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.297
_cell_length_b   7.386
_cell_length_c   7.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.399
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.484  0.810  0.310  1.0
  Se  Se3  1  0.516  0.310  0.190  1.0
  Se  Se4  1  0.179  0.000  0.500  1.0
  Se  Se5  1  0.821  0.500  0.000  1.0
  Se  Se6  1  0.484  0.190  0.690  1.0
  Se  Se7  1  0.516  0.690  0.810  1.0
[/CIF]
.
The structure described by BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded to four equivalent Se(2) and eight equivalent Se(1) atoms to form a mixture of distorted corner and face-sharing BaSe12 cuboctahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Se(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Se(1) atoms. is represented by the CIF card [CIF]
data_BaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.297
_cell_length_b   7.386
_cell_length_c   7.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.399
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.484  0.810  0.310  1.0
  Se  Se3  1  0.516  0.310  0.190  1.0
  Se  Se4  1  0.179  0.000  0.500  1.0
  Se  Se5  1  0.821  0.500  0.000  1.0
  Se  Se6  1  0.484  0.190  0.690  1.0
  Se  Se7  1  0.516  0.690  0.810  1.0
[/CIF]
.