data_FeCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.98
_cell_angle_alpha   99.95
_cell_angle_beta   99.95
_cell_angle_gamma   35.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuAu2
_chemical_formula_sum   'Fe1 Cu1 Au2'
_cell_volume   61.93
_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  Cu2  1  0.0  0.0  0.45  1.0
  Au  Au0  1  0.55  0.0  0.68  1.0
  Au  Au1  1  0.45  0.0  0.22  1.0

data_FeCuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.67
_cell_length_c   4.98
_cell_angle_alpha   99.95
_cell_angle_beta   90.0
_cell_angle_gamma   107.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuAu2
_chemical_formula_sum   'Fe1 Cu1 Au2'
_cell_volume   61.93
_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  0.0  1.0  0.55  1.0
  Au  Au2  1  0.0  0.45  0.32  1.0
  Au  Au3  1  0.0  0.55  0.78  1.0

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