data_FeCuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   153.52
_cell_angle_beta   153.52
_cell_angle_gamma   37.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuAu
_chemical_formula_sum   'Fe1 Cu1 Au1'
_cell_volume   42.47
_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  Fe2  1  0.0  0.0  0.65  1.0
  Cu  Cu1  1  0.0  0.0  0.67  1.0
  Au  Au0  1  0.0  0.0  0.31  1.0

data_FeCuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   108.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeCuAu
_chemical_formula_sum   'Fe2 Cu2 Au2'
_cell_volume   84.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.35  1.0
  Cu  Cu1  2  0.0  0.0  0.33  1.0
  Au  Au2  2  0.0  0.0  0.69  1.0

Fe Cu Au
Fe Cu Au 0 1 o o o 0 2 o o o 1 2 o o o 