data_WS2(NCl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   9.31
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   121.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WS2(NCl)3
_chemical_formula_sum   'W4 S8 N12 Cl12'
_cell_volume   755.54
_cell_formula_units_Z   4
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
  W  W32  1  0.03  0.42  0.85  1.0
  W  W33  1  0.45  0.07  0.39  1.0
  W  W34  1  0.36  0.24  0.44  1.0
  W  W35  1  0.79  0.9  0.98  1.0
  S  S24  1  0.51  0.47  0.44  1.0
  S  S25  1  0.73  0.74  0.54  1.0
  S  S26  1  0.74  0.4  0.71  1.0
  S  S27  1  0.97  0.81  0.8  1.0
  S  S28  1  0.85  0.5  0.03  1.0
  S  S29  1  0.07  0.91  0.12  1.0
  S  S30  1  0.08  0.57  0.29  1.0
  S  S31  1  0.31  0.84  0.39  1.0
  N  N12  1  0.23  0.53  0.76  1.0
  N  N13  1  0.68  0.44  0.52  1.0
  N  N14  1  0.95  0.78  0.35  1.0
  N  N15  1  0.53  0.44  0.89  1.0
  N  N16  1  0.8  0.1  0.73  1.0
  N  N17  1  0.24  0.87  0.49  1.0
  N  N18  1  0.57  0.44  0.34  1.0
  N  N19  1  0.02  0.21  0.1  1.0
  N  N20  1  0.29  0.88  0.94  1.0
  N  N21  1  0.87  0.53  0.48  1.0
  N  N22  1  0.14  0.87  0.31  1.0
  N  N23  1  0.58  0.79  0.07  1.0
  Cl  Cl0  1  0.93  0.66  0.92  1.0
  Cl  Cl1  1  0.21  0.68  0.91  1.0
  Cl  Cl2  1  0.69  0.2  0.3  1.0
  Cl  Cl3  1  0.79  0.54  0.95  1.0
  Cl  Cl4  1  0.27  0.34  0.34  1.0
  Cl  Cl5  1  0.55  0.0  0.33  1.0
  Cl  Cl6  1  0.27  0.31  0.5  1.0
  Cl  Cl7  1  0.55  0.98  0.49  1.0
  Cl  Cl8  1  0.03  0.77  0.88  1.0
  Cl  Cl9  1  0.12  0.11  0.53  1.0
  Cl  Cl10  1  0.61  0.63  0.92  1.0
  Cl  Cl11  1  0.89  0.65  0.91  1.0

data_WS2(NCl)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.49
_cell_length_b   9.31
_cell_length_c   10.86
_cell_angle_alpha   90.0
_cell_angle_beta   94.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   WS2(NCl)3
_chemical_formula_sum   'W4 S8 N12 Cl12'
_cell_volume   755.54
_cell_formula_units_Z   4
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
  W  W0  2  0.32  0.76  0.94  1.0
  W  W1  2  0.43  0.42  0.48  1.0
  S  S2  2  0.3  0.09  0.62  1.0
  S  S3  2  0.32  0.16  0.89  1.0
  S  S4  2  0.43  0.81  0.53  1.0
  S  S5  2  0.46  0.74  0.79  1.0
  N  N6  2  0.02  0.87  0.84  1.0
  N  N7  2  0.1  0.88  0.56  1.0
  N  N8  2  0.14  0.22  0.02  1.0
  N  N9  2  0.26  0.79  0.43  1.0
  N  N10  2  0.33  0.79  0.6  1.0
  N  N11  2  0.42  0.44  0.81  1.0
  Cl  Cl12  2  0.1  0.54  0.38  1.0
  Cl  Cl13  2  0.19  0.02  0.99  1.0
  Cl  Cl14  2  0.28  0.35  0.41  1.0
  Cl  Cl15  2  0.34  0.11  0.97  1.0
  Cl  Cl16  2  0.44  0.32  0.58  1.0
  Cl  Cl17  2  0.48  0.0  0.0  1.0

W W W W S S S S S S S S N N N N N N N N N N N N Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl