data_TlBi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.84
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBi2Au
_chemical_formula_sum   'Tl1 Bi2 Au1'
_cell_volume   109.98
_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  0.16  0.0  0.63  1.0
  Bi  Bi1  1  0.0  0.42  0.63  1.0
  Bi  Bi2  1  0.16  0.42  0.0  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlBi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.84
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBi2Au
_chemical_formula_sum   'Tl1 Bi2 Au1'
_cell_volume   109.98
_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  0.16  0.0  0.63  1.0
  Bi  Bi1  1  0.0  0.42  0.63  1.0
  Bi  Bi2  1  0.16  0.42  0.0  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Tl Bi Bi Au
Tl Bi Bi Au 0 3 o o + 0 1 o o o 1 2 o o + 2 3 o o o 