data_TlPtAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPtAu2
_chemical_formula_sum   'Tl1 Pt1 Au2'
_cell_volume   76.88
_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
  Tl  Tl3  1  0.87  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.43  0.03  0.71  1.0
  Au  Au1  1  0.43  0.97  0.71  1.0

data_TlPtAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   107.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPtAu2
_chemical_formula_sum   'Tl1 Pt1 Au2'
_cell_volume   76.88
_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
  Tl  Tl0  1  0.0  0.87  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.71  0.43  0.03  1.0
  Au  Au3  1  0.71  0.43  0.97  1.0

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