data_LiNi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   3.74
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Ru
_chemical_formula_sum   'Li1 Ni2 Ru1'
_cell_volume   47.57
_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
  Ni  Ni1  1  0.27  0.87  0.27  1.0
  Ni  Ni2  1  0.27  0.87  0.74  1.0
  Ru  Ru3  1  0.0  0.0  0.51  1.0

data_LiNi2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.53
_cell_length_b   5.02
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiNi2Ru
_chemical_formula_sum   'Li1 Ni2 Ru1'
_cell_volume   47.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ni  Ni1  2  0.27  0.27  0.87  1.0
  Ru  Ru2  1  0.0  0.5  0.0  1.0

Li Ni Ni Ru