data_LiReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   3.94
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiReRu2
_chemical_formula_sum   'Li1 Re1 Ru2'
_cell_volume   54.07
_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
  Re  Re1  1  0.67  0.0  0.56  1.0
  Ru  Ru2  1  0.47  0.97  0.91  1.0
  Ru  Ru3  1  0.88  0.97  0.21  1.0

data_LiReRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   3.94
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiReRu2
_chemical_formula_sum   'Li1 Re1 Ru2'
_cell_volume   54.07
_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
  Re  Re1  1  0.67  0.0  0.56  1.0
  Ru  Ru2  1  0.47  0.97  0.91  1.0
  Ru  Ru3  1  0.88  0.97  0.21  1.0

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