data_LiHfSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfSe
_chemical_formula_sum   'Li1 Hf1 Se1'
_cell_volume   64.06
_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  0.0  0.0  0.35  1.0
  Hf  Hf0  1  0.74  0.0  0.82  1.0
  Se  Se2  1  0.0  0.01  0.06  1.0

data_LiHfSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.48
_cell_length_b   6.02
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHfSe
_chemical_formula_sum   'Li2 Hf2 Se2'
_cell_volume   128.11
_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  0.35  1.0
  Hf  Hf1  2  0.24  0.5  0.82  1.0
  Se  Se2  2  0.5  0.5  0.06  1.0

Li Hf Se
Li Hf Se 0 2 o o o 1 2 + o + 