data_LiHf2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.21
_cell_angle_alpha   110.39
_cell_angle_beta   110.39
_cell_angle_gamma   34.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Hg
_chemical_formula_sum   'Li1 Hf2 Hg1'
_cell_volume   81.27
_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  Li3  1  0.41  0.0  0.49  1.0
  Hf  Hf0  1  0.64  0.0  0.65  1.0
  Hf  Hf1  1  0.05  0.0  0.87  1.0
  Hg  Hg2  1  0.3  0.0  0.13  1.0

data_LiHf2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.21
_cell_length_c   5.47
_cell_angle_alpha   110.39
_cell_angle_beta   107.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Hg
_chemical_formula_sum   'Li1 Hf2 Hg1'
_cell_volume   81.27
_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  0.0  0.49  0.41  1.0
  Hf  Hf1  1  0.0  0.65  0.64  1.0
  Hf  Hf2  1  0.0  0.87  0.05  1.0
  Hg  Hg3  1  0.0  0.13  0.3  1.0

Li Hf Hf Hg
Li Hf Hf Hg 0 1 o o o 0 3 o o o 2 3 o o + 