data_LiHfRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   4.16
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfRu2
_chemical_formula_sum   'Li1 Hf1 Ru2'
_cell_volume   60.94
_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  0.0  1.0
  Hf  Hf0  1  0.62  0.0  0.26  1.0
  Ru  Ru2  1  0.0  0.08  0.26  1.0
  Ru  Ru3  1  0.62  0.08  0.0  1.0

data_LiHfRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.16
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfRu2
_chemical_formula_sum   'Li1 Hf1 Ru2'
_cell_volume   60.94
_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  0.62  0.0  0.26  1.0
  Ru  Ru2  1  0.0  0.08  0.26  1.0
  Ru  Ru3  1  0.62  0.08  -0.0  1.0

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