data_S3(NCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   6.42
_cell_length_c   29.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   S3(NCl)2
_chemical_formula_sum   'S3 N2 Cl2'
_cell_volume   943.53
_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
  S  S0  1  0.84  0.77  0.17  1.0
  S  S1  1  0.67  0.36  0.21  1.0
  S  S2  1  0.9  0.81  0.24  1.0
  N  N3  1  0.75  0.51  0.16  1.0
  N  N4  1  0.76  0.54  0.25  1.0
  Cl  Cl5  1  0.48  0.86  0.16  1.0
  Cl  Cl6  1  0.12  0.25  0.2  1.0

S S S N N Cl Cl 0 3 o o o 0 5 o o o 0 6 + + o 1 3 o o o 1 4 o o o 1 6 + o o 1 6 o o o 2 4 o o o 2 6 + + o 3 6 + o o 3 6 o o o 4 6 + o o 
data_S3(NCl)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.45
_cell_length_b   6.42
_cell_length_c   29.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   S3(NCl)2
_chemical_formula_sum   'S3 N2 Cl2'
_cell_volume   943.53
_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
  S  S0  1  0.67  0.36  0.21  1.0
  S  S1  1  0.84  0.77  0.17  1.0
  S  S2  1  0.9  0.81  0.24  1.0
  N  N3  1  0.75  0.51  0.16  1.0
  N  N4  1  0.76  0.54  0.25  1.0
  Cl  Cl5  1  0.12  0.25  0.2  1.0
  Cl  Cl6  1  0.48  0.86  0.16  1.0

S S S N N Cl Cl