data_LiHfHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfHg
_chemical_formula_sum   'Li1 Hf1 Hg1'
_cell_volume   57.52
_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
  Li  Li2  1  0.0  0.0  0.54  1.0
  Hf  Hf0  1  1.0  0.74  0.95  1.0
  Hg  Hg1  1  0.37  0.37  0.43  1.0

data_LiHfHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfHg
_chemical_formula_sum   'Li1 Hf1 Hg1'
_cell_volume   57.52
_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
  Li  Li0  1  0.54  0.0  0.0  1.0
  Hf  Hf1  1  0.95  1.0  0.74  1.0
  Hg  Hg2  1  0.43  0.37  0.37  1.0

Li Hf Hg
Li Hf Hg 0 1 - - o 0 2 o o o 