data_SnP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   128.59
_cell_angle_beta   128.59
_cell_angle_gamma   75.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnP2Ru
_chemical_formula_sum   'Sn1 P2 Ru1'
_cell_volume   65.55
_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
  Sn  Sn3  1  0.0  0.08  0.89  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.08  0.0  0.89  1.0
  Ru  Ru2  1  0.0  0.0  0.79  1.0

data_SnP2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.8
_cell_angle_alpha   115.7
_cell_angle_beta   115.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnP2Ru
_chemical_formula_sum   'Sn1 P2 Ru1'
_cell_volume   65.55
_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
  Sn  Sn0  1  0.19  0.08  0.19  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.11  0.0  0.19  1.0
  Ru  Ru3  1  0.21  0.0  0.21  1.0

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