data_LiFePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   6.84
_cell_length_c   2.66
_cell_angle_alpha   83.73
_cell_angle_beta   74.28
_cell_angle_gamma   21.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePt
_chemical_formula_sum   'Li1 Fe1 Pt1'
_cell_volume   42.61
_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  0.41  0.26  0.95  1.0
  Fe  Fe0  1  0.41  0.26  0.37  1.0
  Pt  Pt2  1  0.41  0.26  0.45  1.0

data_LiFePt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.82
_cell_length_b   13.39
_cell_length_c   2.66
_cell_angle_alpha   90.0
_cell_angle_beta   121.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFePt
_chemical_formula_sum   'Li2 Fe2 Pt2'
_cell_volume   85.22
_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
  Li  Li0  2  0.26  0.0  0.64  1.0
  Fe  Fe1  2  0.26  0.0  0.22  1.0
  Pt  Pt2  2  0.26  0.0  0.14  1.0

Li Fe Pt
Li Fe Pt 0 2 o o o 0 2 o o + 0 1 o o + 1 2 o o o 