data_BaSbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   141.62
_cell_angle_beta   141.62
_cell_angle_gamma   55.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSbSe2
_chemical_formula_sum   'Ba1 Sb1 Se2'
_cell_volume   118.07
_cell_formula_units_Z   1
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  0.22  0.0  0.99  1.0
  Sb  Sb1  1  0.0  0.0  0.98  1.0
  Se  Se2  1  0.0  0.22  0.99  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaSbSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   117.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSbSe2
_chemical_formula_sum   'Ba2 Sb2 Se4'
_cell_volume   236.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.23  1.0
  Sb  Sb1  2  0.0  0.0  0.02  1.0
  Se  Se2  2  0.22  0.0  0.23  1.0
  Se  Se3  2  0.5  0.5  0.0  1.0

Ba Sb Se Se
BaSbSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaSbSe2 cluster. Ba(1) is bonded in a 2-coordinate geometry to one Sb(1) and one Se(1) atom. The Ba(1)-Sb(1) bond length is 1.45 Å. The Ba(1)-Se(1) bond length is 1.39 Å. Sb(1) is bonded in a 3-coordinate geometry to one Ba(1), one Se(1), and one Se(2) atom. The Sb(1)-Se(1) bond length is 1.45 Å. The Sb(1)-Se(2) bond length is 0.11 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Sb(1) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one Sb(1) atom.