data_LiHf2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41
_cell_length_b   8.41
_cell_length_c   8.41
_cell_angle_alpha   23.18
_cell_angle_beta   23.18
_cell_angle_gamma   23.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Se
_chemical_formula_sum   'Li1 Hf2 Se1'
_cell_volume   81.03
_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  0.0  0.0  0.02  1.0
  Hf  Hf1  1  0.0  0.0  0.54  1.0
  Se  Se3  1  0.0  0.0  0.28  1.0

data_LiHf2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   3.38
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHf2Se
_chemical_formula_sum   'Li2 Hf4 Se2'
_cell_volume   162.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.46  1.0
  Hf  Hf2  2  0.0  0.0  0.98  1.0
  Se  Se3  2  0.0  0.0  0.72  1.0

Li Hf Hf Se
Li Hf Hf Se 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 