data_Ta2TiFe
_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   145.16
_cell_angle_beta   130.13
_cell_angle_gamma   62.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiFe
_chemical_formula_sum   'Ta2 Ti1 Fe1'
_cell_volume   63.02
_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
  Ta  Ta1  1  0.58  0.0  0.37  1.0
  Ta  Ta2  1  0.0  0.22  0.14  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.51  1.0

data_Ta2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.44
_cell_length_c   5.26
_cell_angle_alpha   114.93
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiFe
_chemical_formula_sum   'Ta2 Ti1 Fe1'
_cell_volume   63.02
_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
  Ta  Ta0  1  0.0  0.37  0.79  1.0
  Ta  Ta1  1  0.78  0.92  0.92  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.51  0.51  1.0

Ta Ta Ti Fe