data_LiHf2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   146.16
_cell_angle_beta   132.32
_cell_angle_gamma   59.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Ru
_chemical_formula_sum   'Li1 Hf2 Ru1'
_cell_volume   72.31
_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  0.28  1.0
  Hf  Hf0  1  0.0  0.0  0.58  1.0
  Hf  Hf1  1  0.0  0.27  0.4  1.0
  Ru  Ru3  1  0.63  0.0  0.48  1.0

data_LiHf2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.54
_cell_length_c   5.62
_cell_angle_alpha   113.84
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Ru
_chemical_formula_sum   'Li1 Hf2 Ru1'
_cell_volume   72.31
_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  0.28  0.28  1.0
  Hf  Hf1  1  0.0  0.58  0.58  1.0
  Hf  Hf2  1  0.73  0.13  0.13  1.0
  Ru  Ru3  1  0.0  0.48  0.85  1.0

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