data_PWAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.66
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWAu2
_chemical_formula_sum   'P1 W1 Au2'
_cell_volume   66.59
_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
  P  P2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.42  0.0  0.49  1.0
  Au  Au0  1  0.02  0.33  0.78  1.0
  Au  Au1  1  0.69  0.33  0.2  1.0

data_PWAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.66
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWAu2
_chemical_formula_sum   'P1 W1 Au2'
_cell_volume   66.59
_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
  P  P0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.42  0.0  0.49  1.0
  Au  Au2  1  0.02  0.33  0.78  1.0
  Au  Au3  1  0.69  0.33  0.2  1.0

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