data_Tl2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   133.57
_cell_angle_beta   133.57
_cell_angle_gamma   67.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReHg
_chemical_formula_sum   'Tl2 Re1 Hg1'
_cell_volume   85.07
_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  0.16  0.0  0.28  1.0
  Tl  Tl3  1  0.0  0.16  0.28  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.55  1.0

data_Tl2ReHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   123.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2ReHg
_chemical_formula_sum   'Tl4 Re2 Hg2'
_cell_volume   170.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.3  0.42  0.89  1.0
  Re  Re1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.45  0.0  0.45  1.0

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