data_Tl2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   135.95
_cell_angle_beta   135.95
_cell_angle_gamma   64.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReHg
_chemical_formula_sum   'Tl2 Re1 Hg1'
_cell_volume   84.69
_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  0.11  0.0  0.38  1.0
  Tl  Tl3  1  0.0  0.0  0.77  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.11  0.38  1.0

data_Tl2ReHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.62
_cell_angle_alpha   112.02
_cell_angle_beta   112.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReHg
_chemical_formula_sum   'Tl2 Re1 Hg1'
_cell_volume   84.69
_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  0.23  0.0  0.23  1.0
  Tl  Tl1  1  0.62  0.0  0.73  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.73  0.11  0.73  1.0

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