data_TiFePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   141.73
_cell_angle_beta   141.73
_cell_angle_gamma   55.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFePt
_chemical_formula_sum   'Ti1 Fe1 Pt1'
_cell_volume   43.18
_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  0.0  0.0  0.67  1.0
  Fe  Fe0  1  0.0  0.0  0.06  1.0
  Pt  Pt1  1  0.0  0.0  0.85  1.0

data_TiFePt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   117.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFePt
_chemical_formula_sum   'Ti2 Fe2 Pt2'
_cell_volume   86.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.17  0.5  0.67  1.0
  Fe  Fe1  2  0.06  0.0  0.06  1.0
  Pt  Pt2  2  0.35  0.5  0.85  1.0

Ti Fe Pt