data_LiHf2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   4.99
_cell_angle_alpha   109.42
_cell_angle_beta   109.42
_cell_angle_gamma   31.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Sn
_chemical_formula_sum   'Li1 Hf2 Sn1'
_cell_volume   85.02
_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  0.44  0.0  0.48  1.0
  Hf  Hf1  1  0.11  0.0  0.2  1.0
  Sn  Sn3  1  0.77  0.0  0.34  1.0

data_LiHf2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.99
_cell_length_c   5.86
_cell_angle_alpha   109.42
_cell_angle_beta   105.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Sn
_chemical_formula_sum   'Li1 Hf2 Sn1'
_cell_volume   85.02
_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  0.2  0.11  1.0
  Hf  Hf2  1  0.0  0.48  0.44  1.0
  Sn  Sn3  1  0.0  0.34  0.77  1.0

Li Hf Hf Sn
Li Hf Hf Sn 0 2 o o o 0 3 - o o 1 2 o o o 1 3 o o o 2 3 - o o 