data_LiTiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   137.83
_cell_angle_beta   137.83
_cell_angle_gamma   61.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiRu2
_chemical_formula_sum   'Li1 Ti1 Ru2'
_cell_volume   55.18
_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
  Ti  Ti3  1  0.0  0.79  0.15  1.0
  Ru  Ru1  1  0.79  0.0  0.15  1.0
  Ru  Ru2  1  0.0  0.0  0.29  1.0

data_LiTiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   4.98
_cell_angle_alpha   111.08
_cell_angle_beta   111.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiRu2
_chemical_formula_sum   'Li1 Ti1 Ru2'
_cell_volume   55.18
_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
  Ti  Ti1  1  0.65  0.79  0.65  1.0
  Ru  Ru2  1  0.71  0.0  0.71  1.0
  Ru  Ru3  1  0.85  0.0  0.65  1.0

Li Ti Ru Ru