data_Ti2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   4.4
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Ru
_chemical_formula_sum   'Ti8 Ru4'
_cell_volume   187.34
_cell_formula_units_Z   4
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  Ti4  1  0.09  0.1  0.77  1.0
  Ti  Ti5  1  0.94  0.1  0.6  1.0
  Ti  Ti6  1  0.76  0.3  0.65  1.0
  Ti  Ti7  1  0.61  0.3  0.71  1.0
  Ti  Ti8  1  0.79  0.1  0.18  1.0
  Ti  Ti9  1  0.64  0.1  0.24  1.0
  Ti  Ti10  1  0.46  0.3  0.29  1.0
  Ti  Ti11  1  0.3  0.3  0.12  1.0
  Ru  Ru0  1  0.94  0.1  0.3  1.0
  Ru  Ru1  1  0.76  0.3  0.36  1.0
  Ru  Ru2  1  0.64  0.1  0.53  1.0
  Ru  Ru3  1  0.46  0.3  0.59  1.0

data_Ti2Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.4
_cell_length_b   5.4
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Ru
_chemical_formula_sum   'Ti8 Ru4'
_cell_volume   187.34
_cell_formula_units_Z   4
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  0.4  0.09  0.23  1.0
  Ti  Ti1  2  0.4  0.24  0.65  1.0
  Ti  Ti2  2  0.4  0.39  0.82  1.0
  Ti  Ti3  2  0.4  0.94  0.29  1.0
  Ru  Ru4  2  0.4  0.24  0.36  1.0
  Ru  Ru5  2  0.4  0.94  0.59  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ru Ru Ru Ru
Ti Ti Ti Ti Ti Ti Ti Ti Ru Ru Ru Ru 0 1 - o o 1 10 o o o 1 2 o o o 2 3 o o o 2 10 o o o 3 10 o o o 3 11 o o o 4 5 o o o 4 8 o o o 4 9 o o o 5 6 o o o 5 9 o o o 6 7 o o o 6 9 o o o 8 9 o o o 10 11 o o o 