data_IrOsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.78
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOsAu2
_chemical_formula_sum   'Ir1 Os1 Au2'
_cell_volume   65.95
_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  Ir2  1  0.4  0.89  0.9  1.0
  Os  Os3  1  0.0  0.0  0.78  1.0
  Au  Au0  1  0.4  0.89  0.04  1.0
  Au  Au1  1  0.0  0.0  0.64  1.0

data_IrOsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.78
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOsAu2
_chemical_formula_sum   'Ir1 Os1 Au2'
_cell_volume   65.95
_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
  Os  Os0  1  0.0  0.0  0.78  1.0
  Ir  Ir1  1  0.4  0.89  0.9  1.0
  Au  Au2  1  0.0  0.0  0.64  1.0
  Au  Au3  1  0.4  0.89  0.04  1.0

Ir Os Au Au
Ir Os Au Au 0 2 o o + 1 3 o o o 