data_LiCuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57
_cell_length_b   3.79
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuRu2
_chemical_formula_sum   'Li1 Cu1 Ru2'
_cell_volume   50.1
_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
  Cu  Cu0  1  0.0  0.0  0.57  1.0
  Ru  Ru2  1  0.29  0.9  0.29  1.0
  Ru  Ru3  1  0.29  0.9  0.84  1.0

data_LiCuRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   3.79
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuRu2
_chemical_formula_sum   'Li1 Cu1 Ru2'
_cell_volume   50.1
_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
  Cu  Cu1  1  0.0  0.0  0.57  1.0
  Ru  Ru2  1  0.29  0.9  0.29  1.0
  Ru  Ru3  1  0.29  0.9  0.84  1.0

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