data_TlHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgAu2
_chemical_formula_sum   'Tl1 Hg1 Au2'
_cell_volume   91.49
_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  0.72  0.72  0.99  1.0
  Hg  Hg2  1  0.0  0.0  0.55  1.0
  Au  Au0  1  0.0  0.0  0.25  1.0
  Au  Au1  1  0.72  0.72  0.79  1.0

data_TlHgAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlHgAu2
_chemical_formula_sum   'Tl2 Hg2 Au4'
_cell_volume   182.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.22  0.5  0.99  1.0
  Hg  Hg1  2  0.0  0.0  0.55  1.0
  Au  Au2  2  0.0  0.0  0.25  1.0
  Au  Au3  2  0.22  0.5  0.79  1.0

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