data_Li2FePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   120.92
_cell_angle_beta   120.92
_cell_angle_gamma   88.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FePt
_chemical_formula_sum   'Li2 Fe1 Pt1'
_cell_volume   53.17
_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
  Li  Li1  1  0.0  0.09  0.52  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.04  1.0
  Pt  Pt3  1  0.09  0.0  0.52  1.0

data_Li2FePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   4.24
_cell_angle_alpha   119.54
_cell_angle_beta   119.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FePt
_chemical_formula_sum   'Li2 Fe1 Pt1'
_cell_volume   53.17
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.43  0.52  0.43  1.0
  Fe  Fe2  1  0.04  0.04  0.04  1.0
  Pt  Pt3  1  0.52  0.43  0.43  1.0

Li Li Fe Pt
Li Li Fe Pt 0 3 o o o 1 2 o o o 