data_C4NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.41
_cell_length_b   4.12
_cell_length_c   21.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C4NCl3
_chemical_formula_sum   'C32 N8 Cl24'
_cell_volume   1188.61
_cell_formula_units_Z   8
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
  C  C0  1  0.45  0.47  0.28  1.0
  C  C1  1  0.76  0.65  0.24  1.0
  C  C2  1  0.86  0.41  0.48  1.0
  C  C3  1  0.35  0.71  0.04  1.0
  C  C4  1  0.93  0.66  0.32  1.0
  C  C5  1  0.28  0.45  0.2  1.0
  C  C6  1  0.38  0.61  0.44  1.0
  C  C7  1  0.83  0.51  0.08  1.0
  C  C8  1  0.52  0.78  0.56  1.0
  C  C9  1  0.69  0.33  0.97  1.0
  C  C10  1  0.79  0.72  0.2  1.0
  C  C11  1  0.42  0.39  0.32  1.0
  C  C12  1  0.55  0.44  0.67  1.0
  C  C13  1  0.66  0.68  0.86  1.0
  C  C14  1  0.77  0.38  0.09  1.0
  C  C15  1  0.45  0.74  0.43  1.0
  C  C16  1  0.59  0.82  0.63  1.0
  C  C17  1  0.62  0.29  0.9  1.0
  C  C18  1  0.72  0.76  0.13  1.0
  C  C19  1  0.49  0.35  0.39  1.0
  C  C20  1  0.55  0.65  0.58  1.0
  C  C21  1  0.66  0.46  0.94  1.0
  C  C22  1  0.56  0.71  0.7  1.0
  C  C23  1  0.65  0.4  0.82  1.0
  C  C24  1  0.21  0.32  0.98  1.0
  C  C25  1  1.0  0.79  0.55  1.0
  C  C26  1  0.1  0.27  0.78  1.0
  C  C27  1  0.11  0.85  0.74  1.0
  C  C28  1  0.49  0.82  0.36  1.0
  C  C29  1  0.72  0.3  0.16  1.0
  C  C30  1  0.83  0.76  0.4  1.0
  C  C31  1  0.39  0.36  0.12  1.0
  N  N32  1  0.69  0.82  0.82  1.0
  N  N33  1  0.52  0.3  0.7  1.0
  N  N34  1  0.62  0.76  0.94  1.0
  N  N35  1  0.59  0.35  0.58  1.0
  N  N36  1  0.37  0.49  0.05  1.0
  N  N37  1  0.84  0.62  0.48  1.0
  N  N38  1  0.94  0.44  0.72  1.0
  N  N39  1  0.27  0.68  0.81  1.0
  Cl  Cl40  1  0.69  0.18  0.41  1.0
  Cl  Cl41  1  0.52  0.94  0.11  1.0
  Cl  Cl42  1  0.62  0.12  0.35  1.0
  Cl  Cl43  1  0.59  1.0  0.17  1.0
  Cl  Cl44  1  0.1  0.56  0.01  1.0
  Cl  Cl45  1  0.11  0.56  0.51  1.0
  Cl  Cl46  1  0.22  0.5  0.75  1.0
  Cl  Cl47  1  1.0  0.62  0.77  1.0
  Cl  Cl48  1  0.07  0.63  0.72  1.0
  Cl  Cl49  1  0.14  0.48  0.81  1.0
  Cl  Cl50  1  0.24  0.58  0.04  1.0
  Cl  Cl51  1  0.97  0.54  0.48  1.0
  Cl  Cl52  1  0.34  0.44  0.73  1.0
  Cl  Cl53  1  0.87  0.68  0.79  1.0
  Cl  Cl54  1  0.98  0.38  0.03  1.0
  Cl  Cl55  1  0.24  0.74  0.49  1.0
  Cl  Cl56  1  0.03  0.73  0.31  1.0
  Cl  Cl57  1  0.18  0.39  0.21  1.0
  Cl  Cl58  1  0.28  0.67  0.45  1.0
  Cl  Cl59  1  0.93  0.45  0.07  1.0
  Cl  Cl60  1  0.4  0.82  0.0  1.0
  Cl  Cl61  1  0.81  0.29  0.52  1.0
  Cl  Cl62  1  0.92  0.77  0.76  1.0
  Cl  Cl63  1  0.29  0.35  0.77  1.0

data_C4NCl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.12
_cell_length_b   13.41
_cell_length_c   21.93
_cell_angle_alpha   101.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   C4NCl3
_chemical_formula_sum   'C32 N8 Cl24'
_cell_volume   1188.61
_cell_formula_units_Z   8
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
  C  C0  2  0.05  0.77  0.68  1.0
  C  C1  2  0.09  0.15  0.48  1.0
  C  C2  2  0.1  0.94  0.82  1.0
  C  C3  2  0.11  0.33  0.56  1.0
  C  C4  2  0.12  0.06  0.09  1.0
  C  C5  2  0.15  0.75  0.28  1.0
  C  C6  2  0.15  0.96  0.94  1.0
  C  C7  2  0.17  0.18  0.44  1.0
  C  C8  2  0.18  0.84  0.67  1.0
  C  C9  2  0.2  0.22  0.64  1.0
  C  C10  2  0.21  0.12  0.37  1.0
  C  C11  2  0.22  0.92  0.8  1.0
  C  C12  2  0.23  0.39  0.78  1.0
  C  C13  2  0.26  0.88  0.6  1.0
  C  C14  2  0.26  0.99  0.87  1.0
  C  C15  2  0.29  0.51  0.98  1.0
  N  N16  2  0.06  0.23  0.72  1.0
  N  N17  2  0.12  0.66  0.05  1.0
  N  N18  2  0.2  0.01  0.18  1.0
  N  N19  2  0.26  0.09  0.06  1.0
  Cl  Cl20  2  0.0  0.51  0.75  1.0
  Cl  Cl21  2  0.02  0.63  0.28  1.0
  Cl  Cl22  2  0.06  0.39  0.01  1.0
  Cl  Cl23  2  0.08  0.47  0.96  1.0
  Cl  Cl24  2  0.11  0.67  0.69  1.0
  Cl  Cl25  2  0.12  0.27  0.03  1.0
  Cl  Cl26  2  0.17  0.43  0.55  1.0
  Cl  Cl27  2  0.18  0.63  0.73  1.0
  Cl  Cl28  2  0.21  0.31  1.0  1.0
  Cl  Cl29  2  0.27  0.79  0.24  1.0
  Cl  Cl30  2  0.38  0.91  0.35  1.0
  Cl  Cl31  2  0.44  0.98  0.41  1.0

C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N N N N N Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl