data_InIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   17.82
_cell_angle_beta   17.82
_cell_angle_gamma   17.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InIrAu2
_chemical_formula_sum   'In1 Ir1 Au2'
_cell_volume   72.56
_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
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.18  1.0
  Au  Au0  1  0.0  0.0  0.37  1.0
  Au  Au1  1  0.0  0.0  1.0  1.0

data_InIrAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InIrAu2
_chemical_formula_sum   'In2 Ir2 Au4'
_cell_volume   145.12
_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
  In  In0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  -0.0  0.0  0.82  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.63  1.0

In Ir Au Au 0 3 o o - 0 1 o o o 1 3 o o - 1 2 o o o 