data_AlPdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   20.43
_cell_angle_beta   20.43
_cell_angle_gamma   20.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPdAu2
_chemical_formula_sum   'Al1 Pd1 Au2'
_cell_volume   67.9
_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  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.63  1.0
  Au  Au1  1  0.0  0.0  0.46  1.0
  Au  Au2  1  0.0  0.0  0.8  1.0

data_AlPdAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlPdAu2
_chemical_formula_sum   'Al2 Pd2 Au4'
_cell_volume   135.79
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.0  0.0  0.37  1.0
  Au  Au2  2  0.0  0.0  0.2  1.0
  Au  Au3  2  0.0  0.0  0.54  1.0

Al Pd Au Au
Al Pd Au Au 0 3 o o - 1 2 o o o 1 3 o o o 