data_Tl2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgCl
_chemical_formula_sum   'Tl2 Hg1 Cl1'
_cell_volume   118.11
_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  0.87  0.87  0.48  1.0
  Tl  Tl3  1  0.87  0.87  0.01  1.0
  Hg  Hg1  1  0.0  0.0  0.24  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Tl2HgCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2HgCl
_chemical_formula_sum   'Tl4 Hg2 Cl2'
_cell_volume   236.21
_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  0.37  0.5  0.01  1.0
  Tl  Tl1  2  0.37  0.5  0.48  1.0
  Hg  Hg2  2  0.0  0.0  0.24  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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