data_IrPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPd2Au
_chemical_formula_sum   'Ir1 Pd2 Au1'
_cell_volume   63.23
_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
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.41  0.41  0.87  1.0
  Pd  Pd3  1  0.41  0.41  0.06  1.0
  Au  Au0  1  0.0  0.0  0.97  1.0

data_IrPd2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrPd2Au
_chemical_formula_sum   'Ir2 Pd4 Au2'
_cell_volume   126.46
_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
  Ir  Ir0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.41  0.0  0.06  1.0
  Pd  Pd2  2  0.41  0.0  0.87  1.0
  Au  Au3  2  0.0  0.0  0.97  1.0

Ir Pd Pd Au
Ir Pd Pd Au 0 3 o o - 0 2 o o o 1 2 o o + 2 3 o o - 