data_IrRh2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRh2Au
_chemical_formula_sum   'Ir1 Rh2 Au1'
_cell_volume   62.32
_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
  Rh  Rh2  1  0.37  0.0  0.28  1.0
  Rh  Rh3  1  0.37  0.0  0.29  1.0
  Au  Au0  1  0.0  0.0  0.79  1.0

data_IrRh2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.74
_cell_length_b   4.75
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrRh2Au
_chemical_formula_sum   'Ir2 Rh4 Au2'
_cell_volume   124.63
_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
  Rh  Rh1  2  0.13  0.5  0.71  1.0
  Rh  Rh2  2  0.13  0.5  0.72  1.0
  Au  Au3  2  0.0  0.0  0.21  1.0

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