data_SiRu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   7.96
_cell_angle_alpha   21.03
_cell_angle_beta   21.03
_cell_angle_gamma   21.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRu2Cl
_chemical_formula_sum   'Si1 Ru2 Cl1'
_cell_volume   56.84
_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
  Ru  Ru1  1  0.0  0.0  0.38  1.0
  Ru  Ru2  1  0.0  0.0  0.96  1.0
  Cl  Cl0  1  0.0  0.0  0.67  1.0

data_SiRu2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   2.9
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   102.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiRu2Cl
_chemical_formula_sum   'Si2 Ru4 Cl2'
_cell_volume   113.67
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.04  1.0
  Ru  Ru2  2  0.0  0.0  0.62  1.0
  Cl  Cl3  2  0.0  0.0  0.33  1.0

Si Ru Ru Cl
Si Ru Ru Cl 0 2 o o - 0 1 o o o 0 3 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 