data_FeCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   2.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Au
_chemical_formula_sum   'Fe1 Cu2 Au1'
_cell_volume   54.96
_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
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.36  0.13  0.35  1.0
  Cu  Cu2  1  0.36  0.87  0.35  1.0
  Au  Au0  1  0.72  0.0  0.0  1.0

data_FeCu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   107.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Au
_chemical_formula_sum   'Fe1 Cu2 Au1'
_cell_volume   54.96
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.35  0.36  0.13  1.0
  Cu  Cu2  1  0.35  0.36  0.87  1.0
  Au  Au3  1  -0.0  0.72  0.0  1.0

Fe Cu Cu Au
Fe Cu Cu Au 0 3 - o o 1 2 o - o 