data_TlReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   7.45
_cell_angle_alpha   157.81
_cell_angle_beta   141.72
_cell_angle_gamma   44.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReHg2
_chemical_formula_sum   'Tl1 Re1 Hg2'
_cell_volume   96.42
_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  0.0  0.44  0.52  1.0
  Re  Re2  1  0.0  0.0  0.88  1.0
  Hg  Hg0  1  0.0  0.0  0.74  1.0
  Hg  Hg1  1  0.43  0.0  0.41  1.0

data_TlReHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.88
_cell_length_c   7.45
_cell_angle_alpha   109.14
_cell_angle_beta   101.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReHg2
_chemical_formula_sum   'Tl1 Re1 Hg2'
_cell_volume   96.42
_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  Tl0  1  0.56  0.08  0.08  1.0
  Re  Re1  1  0.0  0.88  0.88  1.0
  Hg  Hg2  1  0.0  0.41  0.98  1.0
  Hg  Hg3  1  0.0  0.74  0.74  1.0

Tl Re Hg Hg