data_Sn3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Ru
_chemical_formula_sum   'Sn6 Ru2'
_cell_volume   187.68
_cell_formula_units_Z   2
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  0.93  0.11  0.11  1.0
  Sn  Sn1  1  0.06  0.11  0.11  1.0
  Sn  Sn2  1  0.49  0.82  0.11  1.0
  Sn  Sn3  1  0.57  0.94  0.33  1.0
  Sn  Sn4  1  0.43  0.94  0.33  1.0
  Sn  Sn5  1  0.0  0.22  0.33  1.0
  Ru  Ru6  1  0.49  0.02  0.33  1.0
  Ru  Ru7  1  0.0  0.03  0.11  1.0

data_Sn3Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.44
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sn3Ru
_chemical_formula_sum   'Sn6 Ru2'
_cell_volume   187.68
_cell_formula_units_Z   2
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  0.11  0.19  0.91  1.0
  Sn  Sn1  2  0.11  0.32  0.91  1.0
  Sn  Sn2  2  0.11  0.75  0.2  1.0
  Ru  Ru3  2  0.11  0.25  0.99  1.0

Sn Sn Sn Sn Sn Sn Ru Ru
Sn Sn Sn Sn Sn Sn Ru Ru 0 7 + o o 0 1 + o o 0 5 + o o 1 7 o o o 1 5 o o o 2 4 o o o 2 3 o o o 3 6 o + o 3 4 o o o 4 6 o + o 