data_Ni2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.74
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PRu
_chemical_formula_sum   'Ni2 P1 Ru1'
_cell_volume   47.62
_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
  Ni  Ni0  1  0.3  0.87  0.53  1.0
  Ni  Ni1  1  0.1  0.87  0.05  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.7  0.0  0.29  1.0

data_Ni2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.74
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PRu
_chemical_formula_sum   'Ni2 P1 Ru1'
_cell_volume   47.62
_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
  Ni  Ni0  1  0.1  0.87  0.05  1.0
  Ni  Ni1  1  0.3  0.87  0.53  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.7  0.0  0.29  1.0

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