data_TlPdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   5.25
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   91.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPdAu2
_chemical_formula_sum   'Tl1 Pd1 Au2'
_cell_volume   77.81
_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  0.48  0.0  0.43  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.27  0.63  0.19  1.0
  Au  Au1  1  0.69  0.63  0.67  1.0

data_TlPdAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.86
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPdAu2
_chemical_formula_sum   'Tl1 Pd1 Au2'
_cell_volume   77.81
_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  0.52  0.57  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.31  0.33  0.37  1.0
  Au  Au3  1  0.73  0.81  0.37  1.0

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