data_Li2Hf2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   142.89
_cell_angle_beta   142.89
_cell_angle_gamma   53.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Hf2Pb
_chemical_formula_sum   'Li2 Hf2 Pb1'
_cell_volume   103.38
_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  0.9  1.0
  Li  Li3  1  0.0  0.0  0.86  1.0
  Hf  Hf0  1  0.0  0.1  0.94  1.0
  Hf  Hf1  1  0.1  0.0  0.94  1.0
  Pb  Pb4  1  0.0  0.0  0.0  1.0

data_Li2Hf2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   116.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2Hf2Pb
_chemical_formula_sum   'Li4 Hf4 Pb2'
_cell_volume   206.77
_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  0.1  1.0
  Li  Li1  2  0.0  0.0  0.14  1.0
  Hf  Hf2  4  0.05  0.05  0.15  1.0
  Pb  Pb3  2  0.0  0.0  0.0  1.0

Li Li Hf Hf Pb
Li Li Hf Hf Pb 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o + 1 2 o o o 1 3 o o o 