data_Tl2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   4.42
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PdAu
_chemical_formula_sum   'Tl2 Pd1 Au1'
_cell_volume   90.11
_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  Tl2  1  0.48  0.21  0.16  1.0
  Tl  Tl3  1  0.08  0.0  0.75  1.0
  Pd  Pd1  1  0.31  0.0  0.43  1.0
  Au  Au0  1  0.26  0.21  0.62  1.0

data_Tl2PdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.42
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PdAu
_chemical_formula_sum   'Tl2 Pd1 Au1'
_cell_volume   90.11
_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  0.08  0.0  0.75  1.0
  Tl  Tl1  1  0.48  0.21  0.16  1.0
  Pd  Pd2  1  0.31  0.0  0.43  1.0
  Au  Au3  1  0.26  0.21  0.62  1.0

Tl Tl Pd Au
Tl Tl Pd Au 0 2 o o o 1 3 o o o 2 3 o o o 