data_SNCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   6.03
_cell_length_c   25.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SNCl
_chemical_formula_sum   'S3 N3 Cl3'
_cell_volume   854.32
_cell_formula_units_Z   3
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  0.95  0.78  0.06  1.0
  S  S1  1  0.12  0.18  0.11  1.0
  S  S2  1  0.95  0.78  0.17  1.0
  N  N3  1  0.03  0.04  0.06  1.0
  N  N4  1  0.88  0.67  0.11  1.0
  N  N5  1  0.03  0.04  0.17  1.0
  Cl  Cl6  1  0.3  0.65  0.04  1.0
  Cl  Cl7  1  0.51  0.17  0.11  1.0
  Cl  Cl8  1  0.3  0.65  0.19  1.0

S S S N N N Cl Cl Cl 0 4 o o o 0 3 + + o 0 6 + o o 1 3 o o o 1 5 o o o 1 7 o o o 2 4 o o o 2 5 + + o 2 8 + o o 
data_SNCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.55
_cell_length_b   25.82
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   98.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SNCl
_chemical_formula_sum   'S3 N3 Cl3'
_cell_volume   854.32
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.95  0.44  0.78  1.0
  S  S1  1  0.12  0.5  0.18  1.0
  N  N2  2  0.03  0.45  0.04  1.0
  N  N3  1  0.88  0.5  0.67  1.0
  Cl  Cl4  2  0.3  0.43  0.65  1.0
  Cl  Cl5  1  0.51  0.5  0.17  1.0
