data_SnCNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   9.01
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnCNCl3
_chemical_formula_sum   'Sn2 C2 N2 Cl6'
_cell_volume   399.53
_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  0.72  0.6  0.23  1.0
  Sn  Sn1  1  0.72  0.4  0.03  1.0
  C  C2  1  0.12  1.0  0.81  1.0
  C  C3  1  0.12  0.01  0.62  1.0
  N  N4  1  0.24  0.43  0.35  1.0
  N  N5  1  0.25  0.57  0.16  1.0
  Cl  Cl6  1  0.81  0.11  0.06  1.0
  Cl  Cl7  1  0.81  0.89  0.25  1.0
  Cl  Cl8  1  0.36  0.25  0.9  1.0
  Cl  Cl9  1  0.35  0.76  0.09  1.0
  Cl  Cl10  1  0.16  0.47  0.27  1.0
  Cl  Cl11  1  0.16  0.54  0.08  1.0

data_SnCNCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   8.39
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnCNCl3
_chemical_formula_sum   'Sn2 C2 N2 Cl6'
_cell_volume   399.53
_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  0.28  0.97  0.6  1.0
  Sn  Sn1  1  0.28  0.77  0.4  1.0
  C  C2  1  0.88  0.38  0.99  1.0
  C  C3  1  0.88  0.19  0.0  1.0
  N  N4  1  0.75  0.84  0.43  1.0
  N  N5  1  0.76  0.65  0.57  1.0
  Cl  Cl6  1  0.19  0.94  0.89  1.0
  Cl  Cl7  1  0.19  0.75  0.11  1.0
  Cl  Cl8  1  0.64  0.1  0.75  1.0
  Cl  Cl9  1  0.65  0.91  0.24  1.0
  Cl  Cl10  1  0.84  0.92  0.46  1.0
  Cl  Cl11  1  0.84  0.73  0.53  1.0

Sn Sn C C N N Cl Cl Cl Cl Cl Cl
Sn Sn C C N N Cl Cl Cl Cl Cl Cl 0 5 o o o 0 5 + o o 0 9 o o o 0 11 + o o 0 1 o o o 0 10 + o o 0 7 o o o 1 8 o o - 1 6 o o o 1 11 + o o 2 3 o + o 2 6 - + + 2 8 o + o 4 10 o o o 5 11 o o o 5 9 o o o 6 7 o - o 6 8 o o - 7 9 o o o 8 11 o o + 