data_Ti2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   9.27
_cell_angle_alpha   158.56
_cell_angle_beta   158.56
_cell_angle_gamma   30.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Nb
_chemical_formula_sum   'Ti4 Nb2'
_cell_volume   106.48
_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  0.72  0.0  0.16  1.0
  Ti  Ti3  1  0.72  0.0  0.79  1.0
  Ti  Ti4  1  0.0  0.0  0.63  1.0
  Ti  Ti5  1  0.0  0.0  0.26  1.0
  Nb  Nb0  1  0.0  0.72  0.47  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0

data_Ti2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   9.27
_cell_angle_alpha   100.72
_cell_angle_beta   100.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Nb
_chemical_formula_sum   'Ti4 Nb2'
_cell_volume   106.48
_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  0.21  0.0  0.94  1.0
  Ti  Ti1  1  0.37  0.0  0.37  1.0
  Ti  Ti2  1  0.74  0.0  0.74  1.0
  Ti  Ti3  1  0.84  0.0  0.57  1.0
  Nb  Nb4  1  0.0  0.0  0.0  1.0
  Nb  Nb5  1  0.25  0.72  0.25  1.0

Ti Ti Ti Ti Nb Nb
Ti Ti Ti Ti Nb Nb 0 3 + o o 1 5 + o + 2 4 o - o 