data_TiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb
_chemical_formula_sum   'Ti2 Nb2'
_cell_volume   70.35
_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  0.64  0.0  0.39  1.0
  Ti  Ti3  1  0.0  0.64  0.11  1.0
  Nb  Nb0  1  0.64  0.0  0.71  1.0
  Nb  Nb1  1  0.0  0.64  0.79  1.0

data_TiNb
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   TiNb
_chemical_formula_sum   'Ti4 Nb4'
_cell_volume   140.7
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.18  0.0  0.86  1.0
  Nb  Nb1  4  0.18  0.0  0.54  1.0

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