data_PWAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   152.31
_cell_angle_beta   143.94
_cell_angle_gamma   46.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWAu2
_chemical_formula_sum   'P1 W1 Au2'
_cell_volume   68.72
_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  0.0  0.0  0.81  1.0
  Au  Au0  1  0.51  0.0  0.21  1.0
  Au  Au1  1  0.0  0.96  0.6  1.0

data_PWAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.91
_cell_length_c   6.32
_cell_angle_alpha   108.03
_cell_angle_beta   103.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWAu2
_chemical_formula_sum   'P1 W1 Au2'
_cell_volume   68.72
_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  0.19  0.19  0.19  1.0
  Au  Au2  1  0.3  0.79  0.3  1.0
  Au  Au3  1  0.4  0.35  0.35  1.0

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