data_TlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   156.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2
_chemical_formula_sum   'Tl2 Hg4'
_cell_volume   172.81
_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  Tl4  1  0.74  0.73  0.38  1.0
  Tl  Tl5  1  0.74  0.27  0.46  1.0
  Hg  Hg0  1  0.74  0.17  0.38  1.0
  Hg  Hg1  1  0.74  0.36  0.38  1.0
  Hg  Hg2  1  0.74  0.64  0.46  1.0
  Hg  Hg3  1  0.74  0.83  0.46  1.0

data_TlHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.48
_cell_length_b   5.84
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlHg2
_chemical_formula_sum   'Tl2 Hg4'
_cell_volume   172.81
_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  0.27  0.46  0.27  1.0
  Hg  Hg1  2  0.17  0.54  0.17  1.0
  Hg  Hg2  2  0.36  0.54  0.36  1.0

Tl Tl Hg Hg Hg Hg