data_TiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   4.16
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2
_chemical_formula_sum   'Ti4 Ru8'
_cell_volume   173.98
_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  Ti8  1  0.94  0.04  0.03  1.0
  Ti  Ti9  1  0.73  0.12  0.11  1.0
  Ti  Ti10  1  0.61  0.04  0.73  1.0
  Ti  Ti11  1  0.4  0.12  0.81  1.0
  Ru  Ru0  1  0.21  0.04  0.82  1.0
  Ru  Ru1  1  0.93  0.04  0.4  1.0
  Ru  Ru2  1  0.74  0.12  0.48  1.0
  Ru  Ru3  1  0.47  0.12  0.73  1.0
  Ru  Ru4  1  0.88  0.04  0.1  1.0
  Ru  Ru5  1  0.6  0.04  0.36  1.0
  Ru  Ru6  1  0.41  0.12  0.44  1.0
  Ru  Ru7  1  0.14  0.12  0.02  1.0

data_TiRu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.16
_cell_length_b   5.34
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiRu2
_chemical_formula_sum   'Ti4 Ru8'
_cell_volume   173.98
_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  0.46  0.94  0.81  1.0
  Ti  Ti1  2  0.46  0.27  0.11  1.0
  Ru  Ru2  2  0.46  0.21  0.18  1.0
  Ru  Ru3  2  0.46  0.93  0.44  1.0
  Ru  Ru4  2  0.46  0.26  0.48  1.0
  Ru  Ru5  2  0.46  0.53  0.9  1.0

Ti Ti Ti Ti Ru Ru Ru Ru Ru Ru Ru Ru