data_SiP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   152.33
_cell_angle_beta   140.6
_cell_angle_gamma   48.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP2Ru
_chemical_formula_sum   'Si1 P2 Ru1'
_cell_volume   60.45
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  P  P0  1  0.0  0.99  0.07  1.0
  P  P1  1  0.41  0.0  0.3  1.0
  Ru  Ru2  1  0.0  0.0  0.38  1.0

data_SiP2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.98
_cell_length_c   5.9
_cell_angle_alpha   109.7
_cell_angle_beta   103.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP2Ru
_chemical_formula_sum   'Si1 P2 Ru1'
_cell_volume   60.45
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.3  0.89  1.0
  P  P2  1  0.01  0.08  0.08  1.0
  Ru  Ru3  1  0.0  0.38  0.38  1.0

Si P P Ru