data_Al2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.57
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAu
_chemical_formula_sum   'Al2 Fe1 Au1'
_cell_volume   59.62
_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
  Al  Al0  1  0.0  0.0  0.44  1.0
  Al  Al1  1  0.45  0.29  0.53  1.0
  Fe  Fe3  1  0.0  0.29  0.14  1.0
  Au  Au2  1  0.45  0.0  0.16  1.0

data_Al2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.51
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAu
_chemical_formula_sum   'Al2 Fe1 Au1'
_cell_volume   59.62
_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
  Al  Al0  1  0.0  0.56  0.0  1.0
  Al  Al1  1  0.55  0.47  0.71  1.0
  Fe  Fe2  1  -0.0  0.86  0.71  1.0
  Au  Au3  1  0.55  0.84  0.0  1.0

Al Al Fe Au
Al Al Fe Au 0 3 - o o 0 3 o o o 0 1 - o o 0 1 o o o 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 