data_TlReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   149.89
_cell_angle_beta   133.48
_cell_angle_gamma   56.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReHg
_chemical_formula_sum   'Tl1 Re1 Hg1'
_cell_volume   61.4
_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  0.0  0.0  0.17  1.0
  Re  Re1  1  0.0  0.0  0.42  1.0
  Hg  Hg0  1  0.0  0.0  0.17  1.0

data_TlReHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.37
_cell_length_c   5.54
_cell_angle_alpha   113.26
_cell_angle_beta   105.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReHg
_chemical_formula_sum   'Tl1 Re1 Hg1'
_cell_volume   61.4
_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  0.83  0.83  0.83  1.0
  Re  Re1  1  0.58  0.58  0.58  1.0
  Hg  Hg2  1  0.83  0.83  0.83  1.0

Tl Re Hg 0 2 o o o 0 1 o o o 1 2 o o o 