data_Li2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   8.99
_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   'Li8 Hf4'
_cell_volume   221.09
_cell_formula_units_Z   4
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  Li4  1  0.0  0.0  0.0  1.0
  Li  Li5  1  0.0  0.0  0.49  1.0
  Li  Li6  1  0.67  0.04  0.25  1.0
  Li  Li7  1  0.0  0.58  0.74  1.0
  Li  Li8  1  0.37  0.79  0.25  1.0
  Li  Li9  1  0.96  0.79  0.25  1.0
  Li  Li10  1  0.7  0.83  0.74  1.0
  Li  Li11  1  0.3  0.83  0.74  1.0
  Hf  Hf0  1  0.0  0.08  0.56  1.0
  Hf  Hf1  1  0.67  0.54  0.06  1.0
  Hf  Hf2  1  0.67  0.54  0.42  1.0
  Hf  Hf3  1  0.0  0.08  0.93  1.0

data_Li2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   8.99
_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   'Li8 Hf4'
_cell_volume   221.09
_cell_formula_units_Z   4
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
  Li  Li1  1  0.0  0.0  0.49  1.0
  Li  Li2  1  0.0  0.58  0.74  1.0
  Li  Li3  1  0.3  0.83  0.74  1.0
  Li  Li4  1  0.37  0.79  0.25  1.0
  Li  Li5  1  0.67  0.04  0.25  1.0
  Li  Li6  1  0.7  0.83  0.74  1.0
  Li  Li7  1  0.96  0.79  0.25  1.0
  Hf  Hf8  1  0.0  0.08  0.56  1.0
  Hf  Hf9  1  0.0  0.08  0.93  1.0
  Hf  Hf10  1  0.67  0.54  0.06  1.0
  Hf  Hf11  1  0.67  0.54  0.42  1.0

Li Li Li Li Li Li Li Li Hf Hf Hf Hf