data_Hf2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   5.17
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlHg
_chemical_formula_sum   'Hf2 Tl1 Hg1'
_cell_volume   91.59
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.65  0.0  0.68  1.0
  Tl  Tl3  1  0.0  0.58  0.68  1.0
  Hg  Hg2  1  0.65  0.58  0.0  1.0

data_Hf2TlHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.17
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlHg
_chemical_formula_sum   'Hf2 Tl1 Hg1'
_cell_volume   91.59
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.65  0.0  0.68  1.0
  Tl  Tl2  1  0.0  0.58  0.68  1.0
  Hg  Hg3  1  0.65  0.58  0.0  1.0

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