data_Pt3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   145.04
_cell_angle_beta   129.34
_cell_angle_gamma   63.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Au
_chemical_formula_sum   'Pt3 Au1'
_cell_volume   65.53
_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  0.59  0.0  0.2  1.0
  Pt  Pt2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.27  0.33  1.0
  Au  Au0  1  0.0  0.0  0.52  1.0

data_Pt3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.54
_cell_length_c   5.31
_cell_angle_alpha   115.33
_cell_angle_beta   107.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Au
_chemical_formula_sum   'Pt3 Au1'
_cell_volume   65.53
_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
  Pt  Pt1  1  0.4  0.8  0.4  1.0
  Pt  Pt2  1  0.67  0.94  0.94  1.0
  Au  Au3  1  0.48  0.48  0.48  1.0

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