data_PtPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   136.31
_cell_angle_beta   136.31
_cell_angle_gamma   63.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtPb2Au
_chemical_formula_sum   'Pt1 Pb2 Au1'
_cell_volume   91.09
_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  0.0  0.92  1.0
  Pb  Pb2  1  0.0  0.15  0.46  1.0
  Au  Au0  1  0.15  0.0  0.46  1.0

data_PtPb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.78
_cell_angle_alpha   111.84
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtPb2Au
_chemical_formula_sum   'Pt1 Pb2 Au1'
_cell_volume   91.09
_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
  Pb  Pb1  1  0.08  0.0  0.08  1.0
  Pb  Pb2  1  0.69  0.15  0.69  1.0
  Au  Au3  1  0.54  0.0  0.69  1.0

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