data_TiPtAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.64
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   100.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPtAu2
_chemical_formula_sum   'Ti1 Pt1 Au2'
_cell_volume   67.82
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.91  0.0  0.59  1.0
  Au  Au0  1  0.82  0.32  0.29  1.0
  Au  Au1  1  0.99  0.32  0.89  1.0

data_TiPtAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.64
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   100.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPtAu2
_chemical_formula_sum   'Ti1 Pt1 Au2'
_cell_volume   67.82
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.91  0.0  0.59  1.0
  Au  Au2  1  0.82  0.32  0.29  1.0
  Au  Au3  1  0.99  0.32  0.89  1.0

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