data_TlPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPb2Au
_chemical_formula_sum   'Tl1 Pb2 Au1'
_cell_volume   109.81
_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  0.41  0.0  0.0  1.0
  Pb  Pb1  1  0.71  0.24  0.8  1.0
  Pb  Pb2  1  0.71  0.76  0.8  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlPb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   105.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPb2Au
_chemical_formula_sum   'Tl1 Pb2 Au1'
_cell_volume   109.81
_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  0.0  0.41  0.0  1.0
  Pb  Pb1  1  0.8  0.71  0.24  1.0
  Pb  Pb2  1  0.8  0.71  0.76  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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