data_Si2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   2.82
_cell_angle_alpha   105.92
_cell_angle_beta   105.92
_cell_angle_gamma   86.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2RuCl
_chemical_formula_sum   'Si2 Ru1 Cl1'
_cell_volume   64.12
_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  Si2  1  0.27  0.3  0.31  1.0
  Si  Si3  1  0.27  0.7  0.31  1.0
  Ru  Ru1  1  0.61  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Si2RuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   86.6
_cell_angle_beta   74.08
_cell_angle_gamma   74.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2RuCl
_chemical_formula_sum   'Si2 Ru1 Cl1'
_cell_volume   64.12
_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  Si0  1  0.31  0.73  0.3  1.0
  Si  Si1  1  0.31  0.73  0.7  1.0
  Ru  Ru2  1  -0.0  0.39  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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