data_Ti3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   48.65
_cell_angle_beta   48.65
_cell_angle_gamma   48.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ru2
_chemical_formula_sum   'Ti6 Ru4'
_cell_volume   162.36
_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  Ti4  1  0.49  0.38  0.46  1.0
  Ti  Ti5  1  0.29  0.01  0.46  1.0
  Ti  Ti6  1  0.22  0.62  0.46  1.0
  Ti  Ti7  1  0.78  0.38  0.47  1.0
  Ti  Ti8  1  0.71  0.99  0.47  1.0
  Ti  Ti9  1  0.51  0.62  0.47  1.0
  Ru  Ru0  1  0.0  0.0  0.69  1.0
  Ru  Ru1  1  0.0  0.0  0.21  1.0
  Ru  Ru2  1  0.0  0.0  0.72  1.0
  Ru  Ru3  1  0.0  0.0  0.25  1.0

data_Ti3Ru2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   6.8
_cell_angle_alpha   65.67
_cell_angle_beta   65.67
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3Ru2
_chemical_formula_sum   'Ti6 Ru4'
_cell_volume   162.36
_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  0.01  0.49  0.71  1.0
  Ti  Ti1  2  0.38  0.49  0.13  1.0
  Ti  Ti2  2  0.38  0.51  0.83  1.0
  Ru  Ru3  2  0.0  0.25  0.25  1.0
  Ru  Ru4  2  0.0  0.28  0.22  1.0

Ti Ti Ti Ti Ti Ti Ru Ru Ru Ru