data_TiNb
_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   143.77
_cell_angle_beta   127.1
_cell_angle_gamma   65.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb
_chemical_formula_sum   'Ti2 Nb2'
_cell_volume   70.08
_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  0.65  0.19  0.94  1.0
  Ti  Ti3  1  0.0  0.19  0.52  1.0
  Nb  Nb0  1  0.65  0.19  0.28  1.0
  Nb  Nb1  1  0.0  0.19  0.19  1.0

data_TiNb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.31
_cell_length_b   4.74
_cell_length_c   5.32
_cell_angle_alpha   116.45
_cell_angle_beta   108.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiNb
_chemical_formula_sum   'Ti2 Nb2'
_cell_volume   70.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.29  0.12  1.0
  Nb  Nb1  2  0.5  0.95  0.78  1.0

Ti Ti Nb Nb