data_SiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   5.23
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiAu
_chemical_formula_sum   'Si2 Au2'
_cell_volume   71.62
_cell_formula_units_Z   2
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  Si2  1  0.0  0.0  0.85  1.0
  Si  Si3  1  0.72  0.62  0.13  1.0
  Au  Au0  1  0.72  0.0  0.87  1.0
  Au  Au1  1  0.0  0.62  0.11  1.0

data_SiAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.44
_cell_length_b   3.98
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SiAu
_chemical_formula_sum   'Si2 Au2'
_cell_volume   71.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.86  0.19  1.0
  Au  Au1  2  0.14  0.12  0.81  1.0

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