data_Nb3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   145.01
_cell_angle_beta   129.9
_cell_angle_gamma   62.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ru
_chemical_formula_sum   'Nb3 Ru1'
_cell_volume   67.67
_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
  Nb  Nb0  1  0.0  0.28  0.27  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.62  0.0  0.32  1.0
  Ru  Ru3  1  0.0  0.0  0.6  1.0

data_Nb3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.55
_cell_length_c   5.38
_cell_angle_alpha   115.05
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ru
_chemical_formula_sum   'Nb3 Ru1'
_cell_volume   67.67
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.29  0.68  0.29  1.0
  Nb  Nb2  1  0.73  0.01  0.01  1.0
  Ru  Ru3  1  0.4  0.4  0.4  1.0

Nb Nb Nb Ru