data_WAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WAu
_chemical_formula_sum   'W2 Au2'
_cell_volume   89.76
_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
  W  W2  1  0.21  0.28  0.98  1.0
  W  W3  1  0.0  0.55  0.33  1.0
  Au  Au0  1  0.21  0.28  0.33  1.0
  Au  Au1  1  0.0  0.55  0.98  1.0

data_WAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   WAu
_chemical_formula_sum   'W2 Au2'
_cell_volume   89.76
_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
  W  W0  2  0.1  0.86  0.83  1.0
  Au  Au1  2  0.1  0.86  0.17  1.0

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