data_SnBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   7.94
_cell_angle_alpha   21.3
_cell_angle_beta   21.3
_cell_angle_gamma   21.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBRu2
_chemical_formula_sum   'Sn1 B1 Ru2'
_cell_volume   57.83
_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  0.0  0.47  1.0
  B  B0  1  0.0  0.0  0.17  1.0
  Ru  Ru1  1  0.0  0.0  0.34  1.0
  Ru  Ru2  1  0.0  0.0  0.92  1.0

data_SnBRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   102.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnBRu2
_chemical_formula_sum   'Sn2 B2 Ru4'
_cell_volume   115.67
_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
  Sn  Sn0  2  0.0  0.0  0.53  1.0
  B  B1  2  0.0  0.0  0.83  1.0
  Ru  Ru2  2  0.0  0.0  0.08  1.0
  Ru  Ru3  2  0.0  0.0  0.66  1.0

Sn B Ru Ru
Sn B Ru Ru 0 2 o o o 1 2 o o o 1 3 o o - 