data_MgTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.24
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   105.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Se
_chemical_formula_sum   'Mg1 Ti2 Se1'
_cell_volume   73.22
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.14  0.12  0.95  1.0
  Ti  Ti3  1  0.59  0.12  0.42  1.0
  Se  Se1  1  0.87  0.0  0.69  1.0

data_MgTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.24
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   105.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Se
_chemical_formula_sum   'Mg1 Ti2 Se1'
_cell_volume   73.22
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.14  0.12  0.95  1.0
  Ti  Ti2  1  0.59  0.12  0.42  1.0
  Se  Se3  1  0.87  0.0  0.69  1.0

Mg Ti Ti Se
Mg Ti Ti Se 0 1 o o - 0 3 - o - 1 3 - o o 2 3 o o o 
MgTi2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgTi2Se cluster. Mg(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Se(1) atom. The Mg(1)-Ti(1) bond length is 0.78 Å. The Mg(1)-Se(1) bond length is 1.68 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Mg(1) and one Se(1) atom. The Ti(1)-Se(1) bond length is 1.60 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Se(1) atom. The Ti(2)-Se(1) bond length is 1.60 Å. Se(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one Ti(2) atom.