data_NiP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiP2Ru
_chemical_formula_sum   'Ni1 P2 Ru1'
_cell_volume   49.51
_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  0.0  0.0  0.0  1.0
  P  P1  1  0.48  0.48  0.34  1.0
  P  P2  1  0.48  0.48  0.28  1.0
  Ru  Ru3  1  0.0  0.0  0.81  1.0

data_NiP2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiP2Ru
_chemical_formula_sum   'Ni2 P4 Ru2'
_cell_volume   99.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  P  P1  2  0.48  0.0  0.28  1.0
  P  P2  2  0.48  0.0  0.34  1.0
  Ru  Ru3  2  0.0  0.0  0.81  1.0

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