data_Li2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   2.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Hf
_chemical_formula_sum   'Li6 Hf3'
_cell_volume   170.76
_cell_formula_units_Z   3
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  0.74  0.0  0.36  1.0
  Li  Li4  1  0.63  0.37  0.36  1.0
  Li  Li5  1  0.89  0.0  0.36  1.0
  Li  Li6  1  0.59  0.0  0.0  1.0
  Li  Li7  1  0.21  0.84  0.0  1.0
  Li  Li8  1  0.46  0.54  0.0  1.0
  Hf  Hf0  1  0.0  0.92  0.36  1.0
  Hf  Hf1  1  0.26  0.46  0.36  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0

data_Li2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Hf
_chemical_formula_sum   'Li6 Hf3'
_cell_volume   170.76
_cell_formula_units_Z   3
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  0.59  0.0  1.0
  Li  Li1  1  0.0  0.46  0.54  1.0
  Li  Li2  1  0.0  0.21  0.84  1.0
  Li  Li3  1  0.36  0.63  0.37  1.0
  Li  Li4  1  0.36  0.74  0.0  1.0
  Li  Li5  1  0.36  0.89  0.0  1.0
  Hf  Hf6  1  0.0  0.0  0.0  1.0
  Hf  Hf7  1  0.36  0.0  0.92  1.0
  Hf  Hf8  1  0.36  0.26  0.46  1.0

Li Li Li Li Li Li Hf Hf Hf