data_TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   5.46
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   99.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg
_chemical_formula_sum   'Tl2 Hg2'
_cell_volume   115.91
_cell_formula_units_Z   2
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  0.05  0.09  0.85  1.0
  Tl  Tl3  1  0.4  0.36  0.28  1.0
  Hg  Hg0  1  0.47  0.09  0.83  1.0
  Hg  Hg1  1  0.98  0.36  0.3  1.0

data_TlHg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.47
_cell_length_b   5.46
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   99.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlHg
_chemical_formula_sum   'Tl2 Hg2'
_cell_volume   115.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.17  0.14  0.22  1.0
  Hg  Hg1  2  0.24  0.86  0.77  1.0

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