data_TiNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   7.98
_cell_angle_alpha   111.04
_cell_angle_beta   111.04
_cell_angle_gamma   31.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2
_chemical_formula_sum   'Ti2 Nb4'
_cell_volume   108.45
_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  Ti4  1  0.64  0.0  0.49  1.0
  Ti  Ti5  1  0.58  0.0  0.97  1.0
  Nb  Nb0  1  0.14  0.0  0.4  1.0
  Nb  Nb1  1  0.1  0.0  0.03  1.0
  Nb  Nb2  1  0.76  0.0  0.49  1.0
  Nb  Nb3  1  0.36  0.0  0.98  1.0

data_TiNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.28
_cell_length_c   7.83
_cell_angle_alpha   72.04
_cell_angle_beta   79.37
_cell_angle_gamma   74.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2
_chemical_formula_sum   'Ti2 Nb4'
_cell_volume   108.45
_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  0.15  0.49  1.0
  Ti  Ti1  1  0.0  0.61  0.97  1.0
  Nb  Nb2  1  0.0  0.07  0.03  1.0
  Nb  Nb3  1  0.0  0.26  0.49  1.0
  Nb  Nb4  1  0.0  0.38  0.98  1.0
  Nb  Nb5  1  0.0  0.74  0.4  1.0

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