data_LaFePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.37
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFePt2
_chemical_formula_sum   'La1 Fe1 Pt2'
_cell_volume   78.32
_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
  La  La1  1  0.36  0.19  0.06  1.0
  Fe  Fe0  1  0.4  0.0  0.95  1.0
  Pt  Pt2  1  0.12  0.0  0.05  1.0
  Pt  Pt3  1  0.57  0.19  0.64  1.0

data_LaFePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.37
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFePt2
_chemical_formula_sum   'La1 Fe1 Pt2'
_cell_volume   78.32
_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
  La  La0  1  0.36  0.19  0.06  1.0
  Fe  Fe1  1  0.4  0.0  0.95  1.0
  Pt  Pt2  1  0.12  0.0  0.05  1.0
  Pt  Pt3  1  0.57  0.19  0.64  1.0

La Fe Pt Pt
La Fe Pt Pt 0 2 o o o 0 1 o o - 0 3 o o - 1 2 o o + 1 3 o o o 