data_Tl2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   7.75
_cell_angle_alpha   32.41
_cell_angle_beta   32.41
_cell_angle_gamma   32.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgAu
_chemical_formula_sum   'Tl2 Hg1 Au1'
_cell_volume   118.73
_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  0.0  0.0  0.28  1.0
  Tl  Tl3  1  0.0  0.0  0.72  1.0
  Hg  Hg1  1  0.0  0.0  1.0  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Tl2HgAu
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.49
_cell_length_b   4.32
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   108.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Tl2HgAu
_chemical_formula_sum   'Tl4 Hg2 Au2'
_cell_volume   237.46
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.0  0.0  0.28  1.0
  Hg  Hg1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

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