data_LiHfPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfPb2
_chemical_formula_sum   'Li1 Hf1 Pb2'
_cell_volume   97.75
_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  Li1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.87  1.0
  Pb  Pb2  1  0.85  0.0  0.38  1.0
  Pb  Pb3  1  0.85  0.0  0.35  1.0

data_LiHfPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfPb2
_chemical_formula_sum   'Li1 Hf1 Pb2'
_cell_volume   97.75
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.87  1.0
  Pb  Pb2  1  0.85  0.0  0.35  1.0
  Pb  Pb3  1  0.85  0.0  0.38  1.0

Li Hf Pb Pb
Li Hf Pb Pb 0 1 o o - 2 3 o o o 