data_FePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePt
_chemical_formula_sum   'Fe6 Pt6'
_cell_volume   164.39
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.0  0.0  0.07  1.0
  Fe  Fe1  1  0.0  0.0  0.17  1.0
  Fe  Fe2  1  0.0  0.49  0.39  1.0
  Fe  Fe3  1  0.0  0.49  0.98  1.0
  Fe  Fe4  1  0.15  0.24  0.26  1.0
  Fe  Fe5  1  0.15  0.24  0.85  1.0
  Pt  Pt6  1  0.0  0.0  0.78  1.0
  Pt  Pt7  1  0.0  0.0  0.46  1.0
  Pt  Pt8  1  0.0  0.49  1.0  1.0
  Pt  Pt9  1  0.0  0.49  0.63  1.0
  Pt  Pt10  1  0.15  0.24  0.61  1.0
  Pt  Pt11  1  0.15  0.24  0.24  1.0

data_FePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePt
_chemical_formula_sum   'Fe6 Pt6'
_cell_volume   164.39
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.0  0.0  0.07  1.0
  Fe  Fe1  1  0.0  0.0  0.17  1.0
  Fe  Fe2  1  0.0  0.49  0.39  1.0
  Fe  Fe3  1  0.0  0.49  0.98  1.0
  Fe  Fe4  1  0.15  0.24  0.26  1.0
  Fe  Fe5  1  0.15  0.24  0.85  1.0
  Pt  Pt6  1  0.0  0.0  0.46  1.0
  Pt  Pt7  1  0.0  0.0  0.78  1.0
  Pt  Pt8  1  0.0  0.49  0.63  1.0
  Pt  Pt9  1  0.0  0.49  1.0  1.0
  Pt  Pt10  1  0.15  0.24  0.24  1.0
  Pt  Pt11  1  0.15  0.24  0.61  1.0

Fe Fe Fe Fe Fe Fe Pt Pt Pt Pt Pt Pt
Fe Fe Fe Fe Fe Fe Pt Pt Pt Pt Pt Pt 0 1 o o o 1 11 o o o 2 7 o + o 2 7 o o o 2 11 o o o 2 4 o o o 2 9 o o o 3 8 o o o 4 11 o o o 4 7 o o o 5 6 o o o 7 11 o o o 7 10 o o o 9 10 o o o 