data_Ti2FePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FePd
_chemical_formula_sum   'Ti2 Fe1 Pd1'
_cell_volume   58.37
_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  Ti2  1  0.51  0.42  0.53  1.0
  Ti  Ti3  1  0.51  0.58  0.53  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.02  0.0  0.0  1.0

data_Ti2FePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   92.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FePd
_chemical_formula_sum   'Ti2 Fe1 Pd1'
_cell_volume   58.37
_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  0.53  0.51  0.42  1.0
  Ti  Ti1  1  0.53  0.51  0.58  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.02  0.0  1.0

Ti Ti Fe Pd