data_LiHf2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   133.8
_cell_angle_beta   133.8
_cell_angle_gamma   67.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Pb
_chemical_formula_sum   'Li1 Hf2 Pb1'
_cell_volume   83.92
_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  0.0  1.0
  Hf  Hf0  1  0.0  0.15  0.28  1.0
  Hf  Hf1  1  0.15  0.0  0.28  1.0
  Pb  Pb3  1  0.0  0.0  0.55  1.0

data_LiHf2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   123.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHf2Pb
_chemical_formula_sum   'Li2 Hf4 Pb2'
_cell_volume   167.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hf  Hf1  4  0.3  0.43  0.87  1.0
  Pb  Pb2  2  0.45  0.0  0.45  1.0

Li Hf Hf Pb