data_TiFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   145.18
_cell_angle_beta   130.86
_cell_angle_gamma   61.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeRu2
_chemical_formula_sum   'Ti1 Fe1 Ru2'
_cell_volume   55.35
_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  Ti3  1  0.0  0.0  0.37  1.0
  Fe  Fe0  1  0.0  0.1  0.16  1.0
  Ru  Ru1  1  0.0  0.0  0.65  1.0
  Ru  Ru2  1  0.51  0.0  0.21  1.0

data_TiFeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.21
_cell_length_c   5.06
_cell_angle_alpha   114.57
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeRu2
_chemical_formula_sum   'Ti1 Fe1 Ru2'
_cell_volume   55.35
_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  0.63  0.63  0.63  1.0
  Fe  Fe1  1  0.84  0.95  0.95  1.0
  Ru  Ru2  1  0.31  0.79  0.31  1.0
  Ru  Ru3  1  0.35  0.35  0.35  1.0

Ti Fe Ru Ru