data_TiNb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   145.39
_cell_angle_beta   129.97
_cell_angle_gamma   62.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Ru
_chemical_formula_sum   'Ti1 Nb2 Ru1'
_cell_volume   65.71
_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
  Nb  Nb0  1  0.0  0.26  0.55  1.0
  Nb  Nb1  1  0.0  0.0  0.8  1.0
  Ru  Ru2  1  0.0  0.26  0.01  1.0

data_TiNb2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.52
_cell_length_c   5.34
_cell_angle_alpha   115.02
_cell_angle_beta   107.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Ru
_chemical_formula_sum   'Ti1 Nb2 Ru1'
_cell_volume   65.71
_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
  Nb  Nb1  1  0.2  0.2  0.2  1.0
  Nb  Nb2  1  0.45  0.71  0.71  1.0
  Ru  Ru3  1  0.99  0.25  0.25  1.0

Ti Nb Nb Ru
Ti Nb Nb Ru 0 1 o o o 2 3 o o + 