data_LiHf2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   3.05
_cell_angle_alpha   101.81
_cell_angle_beta   101.81
_cell_angle_gamma   122.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2In
_chemical_formula_sum   'Li1 Hf2 In1'
_cell_volume   84.3
_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  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.79  0.65  0.38  1.0
  Hf  Hf1  1  0.79  0.35  0.38  1.0
  In  In2  1  0.89  0.0  0.0  1.0

data_LiHf2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.25
_cell_length_c   6.03
_cell_angle_alpha   114.03
_cell_angle_beta   101.81
_cell_angle_gamma   96.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2In
_chemical_formula_sum   'Li1 Hf2 In1'
_cell_volume   84.3
_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  0.03  0.65  0.44  1.0
  Hf  Hf2  1  0.73  0.35  0.14  1.0
  In  In3  1  0.0  0.0  0.89  1.0

Li Hf Hf In
Li Hf Hf In 0 3 - o o 0 1 - - - 1 3 o + + 1 2 o o o 