data_Li5Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   7.38
_cell_angle_alpha   104.91
_cell_angle_beta   104.91
_cell_angle_gamma   27.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Hf
_chemical_formula_sum   'Li5 Hf1'
_cell_volume   118.02
_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  0.11  0.0  0.36  1.0
  Li  Li2  1  0.58  0.0  0.72  1.0
  Li  Li3  1  0.95  0.0  0.99  1.0
  Li  Li4  1  0.44  0.0  0.37  1.0
  Li  Li5  1  0.77  0.0  0.75  1.0
  Hf  Hf0  1  0.11  0.0  0.09  1.0

data_Li5Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   6.04
_cell_length_c   7.38
_cell_angle_alpha   104.91
_cell_angle_beta   90.0
_cell_angle_gamma   103.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Hf
_chemical_formula_sum   'Li5 Hf1'
_cell_volume   118.02
_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  0.05  0.01  1.0
  Li  Li1  1  0.0  0.23  0.25  1.0
  Li  Li2  1  0.0  0.42  0.28  1.0
  Li  Li3  1  0.0  0.56  0.63  1.0
  Li  Li4  1  0.0  0.89  0.64  1.0
  Hf  Hf5  1  0.0  0.89  0.91  1.0

Li Li Li Li Li Hf