data_TiAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.22
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   101.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Se
_chemical_formula_sum   'Ti1 Al2 Se1'
_cell_volume   72.2
_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
  Ti  Ti3  1  0.4  0.0  0.83  1.0
  Al  Al0  1  0.05  0.61  0.08  1.0
  Al  Al1  1  0.02  0.0  0.4  1.0
  Se  Se2  1  0.78  0.61  0.12  1.0

data_TiAl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.23
_cell_length_c   7.1
_cell_angle_alpha   101.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Se
_chemical_formula_sum   'Ti1 Al2 Se1'
_cell_volume   72.2
_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
  Ti  Ti0  1  0.0  0.6  0.17  1.0
  Al  Al1  1  0.0  0.98  0.6  1.0
  Al  Al2  1  0.39  0.95  0.92  1.0
  Se  Se3  1  0.39  0.22  0.88  1.0

Ti Al Al Se
TiAl2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiAl2Se cluster. Ti(1) is bonded in a 1-coordinate geometry to one Se(1) atom. The Ti(1)-Se(1) bond length is 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Se(1) atom. The Al(1)-Se(1) bond length is 0.97 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Se(1) atom. The Al(2)-Se(1) bond length is 2.33 Å. Se(1) is bonded in a single-bond geometry to one Ti(1), one Al(1), and one Al(2) atom.