data_Nb2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.91
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PRu
_chemical_formula_sum   'Nb2 P1 Ru1'
_cell_volume   63.8
_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  0.06  1.0
  Nb  Nb1  1  0.57  0.96  0.48  1.0
  P  P2  1  0.0  0.0  0.5  1.0
  Ru  Ru3  1  0.57  0.96  0.93  1.0

data_Nb2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.91
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PRu
_chemical_formula_sum   'Nb2 P1 Ru1'
_cell_volume   63.8
_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  0.06  1.0
  Nb  Nb1  1  0.57  0.96  0.48  1.0
  P  P2  1  0.0  0.0  0.5  1.0
  Ru  Ru3  1  0.57  0.96  0.93  1.0

Nb Nb P Ru
Nb Nb P Ru 0 3 - - - 1 2 + + o 