data_TiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.51
_cell_length_c   2.75
_cell_angle_alpha   82.73
_cell_angle_beta   73.37
_cell_angle_gamma   23.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2
_chemical_formula_sum   'Ti1 Ru2'
_cell_volume   43.99
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.51  0.3  0.36  1.0
  Ru  Ru1  1  0.51  0.3  0.31  1.0

data_TiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   6.51
_cell_angle_alpha   97.27
_cell_angle_beta   97.27
_cell_angle_gamma   113.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2
_chemical_formula_sum   'Ti1 Ru2'
_cell_volume   43.99
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.83  0.7  0.19  1.0
  Ru  Ru2  1  0.88  0.7  0.19  1.0

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