data_TiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   106.79
_cell_angle_beta   106.79
_cell_angle_gamma   114.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2
_chemical_formula_sum   'Ti2 Ru4'
_cell_volume   90.72
_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  0.0  0.0  0.32  1.0
  Ti  Ti5  1  0.0  0.0  0.96  1.0
  Ru  Ru0  1  0.03  0.9  0.0  1.0
  Ru  Ru1  1  0.03  0.1  0.64  1.0
  Ru  Ru2  1  0.9  0.83  0.0  1.0
  Ru  Ru3  1  0.9  0.03  0.64  1.0

data_TiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   106.79
_cell_angle_beta   106.79
_cell_angle_gamma   114.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2
_chemical_formula_sum   'Ti2 Ru4'
_cell_volume   90.72
_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  Ti0  1  0.32  0.32  0.32  1.0
  Ti  Ti1  1  0.96  0.96  0.96  1.0
  Ru  Ru2  1  0.1  0.17  -0.0  1.0
  Ru  Ru3  1  0.61  0.54  0.64  1.0
  Ru  Ru4  1  0.74  0.61  0.64  1.0
  Ru  Ru5  1  0.97  0.1  -0.0  1.0

Ti Ti Ru Ru Ru Ru