data_SiIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   142.67
_cell_angle_beta   129.71
_cell_angle_gamma   64.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIrAu2
_chemical_formula_sum   'Si1 Ir1 Au2'
_cell_volume   65.33
_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
  Si  Si3  1  0.0  0.0  0.47  1.0
  Ir  Ir2  1  0.0  0.22  0.43  1.0
  Au  Au0  1  0.0  0.22  0.08  1.0
  Au  Au1  1  0.0  0.0  0.26  1.0

data_SiIrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.43
_cell_length_c   5.22
_cell_angle_alpha   115.14
_cell_angle_beta   108.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIrAu2
_chemical_formula_sum   'Si1 Ir1 Au2'
_cell_volume   65.33
_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
  Si  Si0  1  0.0  0.47  0.47  1.0
  Ir  Ir1  1  0.78  0.21  0.21  1.0
  Au  Au2  1  0.0  0.26  0.26  1.0
  Au  Au3  1  0.78  0.86  0.86  1.0

Si Ir Au Au
Si Ir Au Au 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 