data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   5.63
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti6 Nb2'
_cell_volume   139.42
_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  Ti2  1  0.0  0.0  0.37  1.0
  Ti  Ti3  1  0.37  0.41  0.5  1.0
  Ti  Ti4  1  0.0  0.4  0.73  1.0
  Ti  Ti5  1  0.37  0.81  0.85  1.0
  Ti  Ti6  1  0.37  0.22  0.5  1.0
  Ti  Ti7  1  0.0  0.23  0.73  1.0
  Nb  Nb0  1  0.37  0.0  0.95  1.0
  Nb  Nb1  1  0.0  0.81  0.28  1.0

data_Ti3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   5.23
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti6 Nb2'
_cell_volume   139.42
_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  0.27  0.77  1.0
  Ti  Ti1  1  -0.0  0.27  0.6  1.0
  Ti  Ti2  1  0.0  0.63  0.0  1.0
  Ti  Ti3  1  0.63  0.15  0.19  1.0
  Ti  Ti4  1  0.63  0.5  0.59  1.0
  Ti  Ti5  1  0.63  0.5  0.78  1.0
  Nb  Nb6  1  -0.0  0.72  0.19  1.0
  Nb  Nb7  1  0.63  0.05  0.0  1.0

Ti Ti Ti Ti Ti Ti Nb Nb
Ti Ti Ti Ti Ti Ti Nb Nb 0 7 o - o 1 4 o o o 2 5 o o o 3 6 o + o 
Ti3Nb is beta Np structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two niobium;titanium molecules and two Ti clusters. In each Ti cluster, there are two inequivalent Ti sites. In the first Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(5) atom. The Ti(2)-Ti(5) bond length is 1.12 Å. In the second Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Ti(2) atom.