data_Tl2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.74
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgAu
_chemical_formula_sum   'Tl2 Hg1 Au1'
_cell_volume   107.92
_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  0.75  0.87  0.43  1.0
  Tl  Tl3  1  0.75  0.87  0.83  1.0
  Hg  Hg1  1  0.0  0.0  0.13  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Tl2HgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.74
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgAu
_chemical_formula_sum   'Tl2 Hg1 Au1'
_cell_volume   107.92
_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  0.75  0.87  0.43  1.0
  Tl  Tl1  1  0.75  0.87  0.83  1.0
  Hg  Hg2  1  0.0  0.0  0.13  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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