data_SnIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.17
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIrAu2
_chemical_formula_sum   'Sn1 Ir1 Au2'
_cell_volume   73.8
_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
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.77  1.0
  Au  Au0  1  0.6  0.09  0.43  1.0
  Au  Au1  1  0.6  0.09  0.11  1.0

data_SnIrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.17
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIrAu2
_chemical_formula_sum   'Sn1 Ir1 Au2'
_cell_volume   73.8
_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
  Sn  Sn0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.77  1.0
  Au  Au2  1  0.6  0.09  0.11  1.0
  Au  Au3  1  0.6  0.09  0.43  1.0

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