data_SiIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIrAu2
_chemical_formula_sum   'Si1 Ir1 Au2'
_cell_volume   66.05
_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  0.37  1.0
  Ir  Ir2  1  0.48  0.0  0.16  1.0
  Au  Au0  1  0.48  0.0  0.22  1.0
  Au  Au1  1  0.0  0.0  0.63  1.0

data_SiIrAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.91
_cell_length_b   5.1
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiIrAu2
_chemical_formula_sum   'Si2 Ir2 Au4'
_cell_volume   132.12
_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
  Si  Si0  2  0.0  0.0  0.37  1.0
  Ir  Ir1  2  0.48  0.0  0.16  1.0
  Au  Au2  2  0.0  0.0  0.63  1.0
  Au  Au3  2  0.48  0.0  0.22  1.0

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