data_TlHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   144.7
_cell_angle_beta   129.38
_cell_angle_gamma   63.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg3
_chemical_formula_sum   'Tl1 Hg3'
_cell_volume   114.03
_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  0.0  0.42  1.0
  Hg  Hg0  1  0.93  0.0  0.71  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.72  0.72  1.0

data_TlHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.44
_cell_length_c   6.37
_cell_angle_alpha   115.31
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg3
_chemical_formula_sum   'Tl1 Hg3'
_cell_volume   114.03
_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  0.0  0.42  0.42  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.71  0.78  1.0
  Hg  Hg3  1  0.28  0.99  0.99  1.0

Tl Hg Hg Hg