data_TiNb2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   145.48
_cell_angle_beta   129.82
_cell_angle_gamma   62.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Fe
_chemical_formula_sum   'Ti1 Nb2 Fe1'
_cell_volume   62.59
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.63  1.0
  Nb  Nb1  1  0.0  0.0  0.88  1.0
  Nb  Nb2  1  0.56  0.0  0.23  1.0
  Fe  Fe0  1  0.0  0.23  0.26  1.0

data_TiNb2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.46
_cell_length_c   5.26
_cell_angle_alpha   115.09
_cell_angle_beta   107.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Fe
_chemical_formula_sum   'Ti1 Nb2 Fe1'
_cell_volume   62.59
_cell_formula_units_Z   1
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  0.37  0.37  0.37  1.0
  Nb  Nb1  1  0.12  0.12  0.12  1.0
  Nb  Nb2  1  0.33  0.77  0.33  1.0
  Fe  Fe3  1  0.74  0.97  0.97  1.0

Ti Nb Nb Fe