data_PtPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   120.69
_cell_angle_beta   120.69
_cell_angle_gamma   88.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtPb2Au
_chemical_formula_sum   'Pt1 Pb2 Au1'
_cell_volume   91.43
_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  Pt3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.51  0.81  1.0
  Pb  Pb2  1  0.51  0.0  0.81  1.0
  Au  Au0  1  0.0  0.0  0.63  1.0

data_PtPb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   134.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PtPb2Au
_chemical_formula_sum   'Pt2 Pb4 Au2'
_cell_volume   182.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Pb  Pb1  4  0.24  0.24  0.3  1.0
  Au  Au2  2  0.0  0.0  0.63  1.0

Pt Pb Pb Au
Pt Pb Pb Au 0 2 - o - 0 1 o - - 0 3 o o - 1 3 o o o 2 3 o o o 