data_LiHf2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.43
_cell_angle_alpha   101.29
_cell_angle_beta   101.29
_cell_angle_gamma   33.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Ti
_chemical_formula_sum   'Li1 Hf2 Ti1'
_cell_volume   80.59
_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  0.0  1.0
  Hf  Hf0  1  0.17  0.0  0.4  1.0
  Hf  Hf1  1  0.69  0.0  0.92  1.0
  Ti  Ti3  1  0.43  0.0  0.66  1.0

data_LiHf2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.21
_cell_length_c   5.43
_cell_angle_alpha   101.29
_cell_angle_beta   90.0
_cell_angle_gamma   106.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Ti
_chemical_formula_sum   'Li1 Hf2 Ti1'
_cell_volume   80.59
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.31  0.08  1.0
  Hf  Hf2  1  0.0  0.83  0.6  1.0
  Ti  Ti3  1  0.0  0.57  0.34  1.0

Li Hf Hf Ti