data_Li3Hf5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24
_cell_length_b   8.24
_cell_length_c   8.24
_cell_angle_alpha   95.37
_cell_angle_beta   95.37
_cell_angle_gamma   144.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Hf5
_chemical_formula_sum   'Li6 Hf10'
_cell_volume   310.6
_cell_formula_units_Z   2
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  Li10  1  0.0  0.0  0.78  1.0
  Li  Li11  1  0.0  0.0  0.26  1.0
  Li  Li12  1  0.41  0.86  0.0  1.0
  Li  Li13  1  0.14  0.69  0.52  1.0
  Li  Li14  1  0.86  0.69  0.0  1.0
  Li  Li15  1  0.69  0.86  0.52  1.0
  Hf  Hf0  1  0.55  0.0  0.26  1.0
  Hf  Hf1  1  0.0  0.55  0.26  1.0
  Hf  Hf2  1  0.92  0.49  0.52  1.0
  Hf  Hf3  1  0.63  0.06  0.0  1.0
  Hf  Hf4  1  0.92  0.61  0.0  1.0
  Hf  Hf5  1  0.63  0.94  0.52  1.0
  Hf  Hf6  1  0.06  0.63  0.52  1.0
  Hf  Hf7  1  0.49  0.92  0.0  1.0
  Hf  Hf8  1  0.49  0.08  0.52  1.0
  Hf  Hf9  1  0.06  0.47  0.0  1.0

data_Li3Hf5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   8.24
_cell_length_c   8.24
_cell_angle_alpha   84.63
_cell_angle_beta   72.19
_cell_angle_gamma   72.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Hf5
_chemical_formula_sum   'Li6 Hf10'
_cell_volume   310.6
_cell_formula_units_Z   2
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  0.17  0.52  0.45  1.0
  Li  Li1  1  0.22  0.78  0.0  1.0
  Li  Li2  1  0.34  0.52  0.83  1.0
  Li  Li3  1  0.69  -0.0  0.17  1.0
  Li  Li4  1  0.74  0.26  0.0  1.0
  Li  Li5  1  0.86  0.0  0.55  1.0
  Hf  Hf6  1  0.06  -0.0  0.57  1.0
  Hf  Hf7  1  0.11  0.52  0.43  1.0
  Hf  Hf8  1  0.29  0.26  0.45  1.0
  Hf  Hf9  1  0.42  0.52  0.69  1.0
  Hf  Hf10  1  0.47  -0.0  0.59  1.0
  Hf  Hf11  1  0.56  0.52  0.41  1.0
  Hf  Hf12  1  0.61  -0.0  0.31  1.0
  Hf  Hf13  1  0.74  0.26  0.55  1.0
  Hf  Hf14  1  0.92  0.0  0.57  1.0
  Hf  Hf15  1  0.97  0.52  0.43  1.0

Li Li Li Li Li Li Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf
Li Li Li Li Li Li Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf 0 5 - - o 0 4 - - + 1 5 - - o 1 4 - - o 2 13 o o o 2 6 o + o 2 15 o o o 3 12 o o o 3 7 o o o 3 14 o + o 4 10 o o o 5 11 o o o 6 14 o o o 6 13 o - o 6 11 o - o 6 9 o o o 7 8 - o o 7 10 - o o 7 12 o o o 7 15 o o o 8 12 + o o 8 14 o o o 9 13 o - o 9 15 + o o 10 15 + o o 11 14 o + o 12 14 o + o 13 15 o o o 