data_TiGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.91
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Se
_chemical_formula_sum   'Ti1 Ga2 Se1'
_cell_volume   74.45
_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  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.95  0.8  1.0
  Ga  Ga1  1  0.7  0.0  0.8  1.0
  Se  Se2  1  0.7  0.95  0.0  1.0

data_TiGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.91
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Se
_chemical_formula_sum   'Ti1 Ga2 Se1'
_cell_volume   74.45
_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  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.95  0.8  1.0
  Ga  Ga2  1  0.7  0.0  0.8  1.0
  Se  Se3  1  0.7  0.95  0.0  1.0

Ti Ga Ga Se
TiGa2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiGa2Se cluster. Ti(1) is bonded in a distorted L-shaped geometry to one Ga(1) and one Se(1) atom. The Ti(1)-Ga(1) bond length is 1.13 Å. The Ti(1)-Se(1) bond length is 1.03 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to one Se(1) atom. The Ga(2)-Se(1) bond length is 1.13 Å. Se(1) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ga(2) atom.