data_TiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   144.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu
_chemical_formula_sum   'Ti2 Ru2'
_cell_volume   61.26
_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  0.5  0.55  0.08  1.0
  Ti  Ti3  1  0.5  0.45  0.23  1.0
  Ru  Ru0  1  0.5  0.14  0.08  1.0
  Ru  Ru1  1  0.5  0.86  0.23  1.0

data_TiRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.0
_cell_length_b   4.31
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiRu
_chemical_formula_sum   'Ti2 Ru2'
_cell_volume   61.26
_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  0.45  0.42  0.45  1.0
  Ru  Ru1  2  0.14  0.58  0.14  1.0

Ti Ti Ru Ru
Ti Ti Ru Ru 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o - o 