data_Ta2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.3
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   102.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiFe
_chemical_formula_sum   'Ta2 Ti1 Fe1'
_cell_volume   63.53
_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  0.96  0.15  0.81  1.0
  Ta  Ta2  1  0.81  0.15  0.32  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.88  0.0  0.57  1.0

data_Ta2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.3
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   102.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiFe
_chemical_formula_sum   'Ta2 Ti1 Fe1'
_cell_volume   63.53
_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  0.81  0.15  0.32  1.0
  Ta  Ta1  1  0.96  0.15  0.81  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.88  0.0  0.57  1.0

Ta Ta Ti Fe