data_TlReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   5.29
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReHg2
_chemical_formula_sum   'Tl1 Re1 Hg2'
_cell_volume   83.95
_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  0.45  0.65  0.0  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.45  0.0  0.73  1.0
  Hg  Hg1  1  0.0  0.65  0.73  1.0

data_TlReHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.29
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReHg2
_chemical_formula_sum   'Tl1 Re1 Hg2'
_cell_volume   83.95
_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  0.45  0.65  0.0  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.65  0.73  1.0
  Hg  Hg3  1  0.45  0.0  0.73  1.0

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