data_Li2HfSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   147.9
_cell_angle_beta   135.1
_cell_angle_gamma   56.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfSe
_chemical_formula_sum   'Li2 Hf1 Se1'
_cell_volume   74.47
_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  0.62  0.0  0.24  1.0
  Li  Li2  1  0.0  0.23  0.92  1.0
  Hf  Hf0  1  0.0  0.0  0.16  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Li2HfSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.47
_cell_length_c   5.85
_cell_angle_alpha   112.45
_cell_angle_beta   106.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfSe
_chemical_formula_sum   'Li2 Hf1 Se1'
_cell_volume   74.47
_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  0.08  0.32  0.32  1.0
  Li  Li1  1  0.38  0.76  0.38  1.0
  Hf  Hf2  1  0.84  0.84  0.84  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Li Li Hf Se