data_PtW2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   136.3
_cell_angle_beta   134.33
_cell_angle_gamma   65.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtW2Au
_chemical_formula_sum   'Pt1 W2 Au1'
_cell_volume   64.45
_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
  Pt  Pt1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.98  0.18  1.0
  W  W3  1  0.9  0.0  0.12  1.0
  Au  Au0  1  0.0  0.0  0.3  1.0

data_PtW2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.95
_cell_length_c   5.1
_cell_angle_alpha   112.83
_cell_angle_beta   111.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtW2Au
_chemical_formula_sum   'Pt1 W2 Au1'
_cell_volume   64.45
_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
  Pt  Pt0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.12  0.22  1.0
  W  W2  1  0.02  0.2  0.2  1.0
  Au  Au3  1  0.0  0.3  0.3  1.0

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