data_Ti2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   134.09
_cell_angle_beta   134.09
_cell_angle_gamma   66.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2N
_chemical_formula_sum   'Ti4 N2'
_cell_volume   76.52
_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
  Ti  Ti0  1  0.0  0.08  0.27  1.0
  Ti  Ti1  1  0.0  0.0  0.05  1.0
  Ti  Ti2  1  0.0  0.08  0.17  1.0
  Ti  Ti3  1  0.0  0.0  0.83  1.0
  N  N4  1  0.0  0.08  0.22  1.0
  N  N5  1  0.0  0.0  0.0  1.0

data_Ti2N
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.32
_cell_angle_alpha   112.95
_cell_angle_beta   112.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2N
_chemical_formula_sum   'Ti4 N2'
_cell_volume   76.52
_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
  Ti  Ti0  1  0.17  0.0  0.17  1.0
  Ti  Ti1  1  0.8  0.08  0.8  1.0
  Ti  Ti2  1  0.91  0.08  0.91  1.0
  Ti  Ti3  1  0.95  0.0  0.95  1.0
  N  N4  1  0.0  0.0  0.0  1.0
  N  N5  1  0.86  0.08  0.86  1.0

Ti Ti Ti Ti N N
Ti Ti Ti Ti N N 0 4 o o o 1 5 o o o 2 4 o o o 3 5 o o + 
Ti2N is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2N cluster. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one N(1) atom. The Ti(1)-N(1) bond length is 0.28 Å. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one N(2) atom. The Ti(2)-Ti(3) bond length is 0.43 Å. The Ti(2)-N(2) bond length is 0.28 Å. In the third Ti site, Ti(3) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one N(1) atom. The Ti(3)-N(1) bond length is 0.28 Å. In the fourth Ti site, Ti(4) is bonded in a single-bond geometry to one N(2) atom. The Ti(4)-N(2) bond length is 0.92 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Ti(1) and one Ti(3) atom. In the second N site, N(2) is bonded in a distorted linear geometry to one Ti(2) and one Ti(4) atom.