data_TiSiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   3.97
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiRu
_chemical_formula_sum   'Ti4 Si4 Ru4'
_cell_volume   174.56
_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  0.11  0.99  0.35  1.0
  Ti  Ti9  1  0.15  0.99  0.27  1.0
  Ti  Ti10  1  0.94  0.97  0.97  1.0
  Ti  Ti11  1  0.98  0.97  0.89  1.0
  Si  Si4  1  0.41  0.97  0.9  1.0
  Si  Si5  1  0.36  0.97  0.72  1.0
  Si  Si6  1  0.72  0.99  0.52  1.0
  Si  Si7  1  0.68  0.99  0.33  1.0
  Ru  Ru0  1  0.03  0.97  0.39  1.0
  Ru  Ru1  1  0.08  0.97  0.22  1.0
  Ru  Ru2  1  0.01  0.99  0.01  1.0
  Ru  Ru3  1  0.05  0.99  0.84  1.0

data_TiSiRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.97
_cell_length_b   6.08
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiSiRu
_chemical_formula_sum   'Ti4 Si4 Ru4'
_cell_volume   174.56
_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  0.01  0.56  0.73  1.0
  Ti  Ti1  2  0.01  0.61  0.65  1.0
  Si  Si2  2  0.01  0.14  0.72  1.0
  Si  Si3  2  0.01  0.18  0.9  1.0
  Ru  Ru4  2  0.01  0.47  0.39  1.0
  Ru  Ru5  2  0.01  0.51  0.22  1.0

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