data_SnPRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   5.15
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPRu
_chemical_formula_sum   'Sn4 P4 Ru4'
_cell_volume   220.86
_cell_formula_units_Z   4
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  Sn8  1  0.76  0.86  0.35  1.0
  Sn  Sn9  1  0.58  0.29  0.14  1.0
  Sn  Sn10  1  0.92  0.29  0.07  1.0
  Sn  Sn11  1  0.09  0.86  0.29  1.0
  P  P0  1  0.24  0.86  0.41  1.0
  P  P1  1  0.78  0.29  0.62  1.0
  P  P2  1  0.44  0.29  0.02  1.0
  P  P3  1  0.9  0.86  0.81  1.0
  Ru  Ru4  1  0.67  0.86  0.43  1.0
  Ru  Ru5  1  0.67  0.29  0.64  1.0
  Ru  Ru6  1  0.01  0.29  1.0  1.0
  Ru  Ru7  1  0.01  0.86  0.78  1.0

data_SnPRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.15
_cell_length_b   6.43
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SnPRu
_chemical_formula_sum   'Sn4 P4 Ru4'
_cell_volume   220.86
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.86  0.58  1.0
  Sn  Sn1  2  0.21  0.93  0.24  1.0
  P  P2  2  0.21  0.41  0.44  1.0
  P  P3  2  0.21  0.81  0.1  1.0
  Ru  Ru4  2  0.21  0.43  0.33  1.0
  Ru  Ru5  2  0.21  0.78  0.67  1.0

Sn Sn Sn Sn P P P P Ru Ru Ru Ru
Sn Sn Sn Sn P P P P Ru Ru Ru Ru 0 8 o o o 1 6 o o o 2 10 + o - 3 4 o o o 5 9 o o o 7 11 + o o 