data_Ti2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   6.4
_cell_angle_alpha   110.73
_cell_angle_beta   110.73
_cell_angle_gamma   34.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Ru
_chemical_formula_sum   'Ti4 Ru2'
_cell_volume   92.62
_cell_formula_units_Z   2
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
  Ti  Ti2  1  0.4  0.0  0.61  1.0
  Ti  Ti3  1  0.53  0.0  0.57  1.0
  Ti  Ti4  1  0.11  0.0  0.37  1.0
  Ti  Ti5  1  0.23  0.0  0.34  1.0
  Ru  Ru0  1  0.25  0.0  0.54  1.0
  Ru  Ru1  1  0.38  0.0  0.41  1.0

data_Ti2Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.11
_cell_length_b   5.24
_cell_length_c   6.4
_cell_angle_alpha   110.73
_cell_angle_beta   90.0
_cell_angle_gamma   107.29
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Ru
_chemical_formula_sum   'Ti4 Ru2'
_cell_volume   92.62
_cell_formula_units_Z   2
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
  Ti  Ti0  2  0.0  0.29  0.4  1.0
  Ti  Ti1  2  0.0  0.41  0.36  1.0
  Ru  Ru2  2  0.0  0.44  0.56  1.0

Ti Ti Ti Ti Ru Ru