data_Sn2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2RuCl
_chemical_formula_sum   'Sn2 Ru1 Cl1'
_cell_volume   88.1
_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  Sn2  1  0.0  0.0  0.45  1.0
  Sn  Sn3  1  0.81  0.0  0.73  1.0
  Ru  Ru1  1  0.81  0.0  0.34  1.0
  Cl  Cl0  1  0.0  0.0  0.21  1.0

data_Sn2RuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2RuCl
_chemical_formula_sum   'Sn2 Ru1 Cl1'
_cell_volume   88.1
_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  Sn0  1  0.0  0.0  0.45  1.0
  Sn  Sn1  1  0.81  0.0  0.73  1.0
  Ru  Ru2  1  0.81  0.0  0.34  1.0
  Cl  Cl3  1  0.0  0.0  0.21  1.0

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