data_H16PbC8(N2Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.1
_cell_angle_alpha   96.87
_cell_angle_beta   96.87
_cell_angle_gamma   86.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H16PbC8(N2Cl)2
_chemical_formula_sum   'H32 Pb2 C16 N8 Cl4'
_cell_volume   627.85
_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
  H  H0  1  0.34  0.67  0.51  1.0
  H  H1  1  0.62  0.67  0.47  1.0
  H  H2  1  0.29  0.33  0.48  1.0
  H  H3  1  0.0  0.33  0.51  1.0
  H  H4  1  0.64  0.78  0.04  1.0
  H  H5  1  0.33  0.78  0.94  1.0
  H  H6  1  0.99  0.22  0.95  1.0
  H  H7  1  0.3  0.22  0.05  1.0
  H  H8  1  0.49  0.22  0.93  1.0
  H  H9  1  0.47  0.22  0.05  1.0
  H  H10  1  0.14  0.78  0.06  1.0
  H  H11  1  0.16  0.78  0.94  1.0
  H  H12  1  0.89  0.95  0.31  1.0
  H  H13  1  0.4  0.95  0.68  1.0
  H  H14  1  0.74  0.05  0.67  1.0
  H  H15  1  0.22  0.05  0.31  1.0
  H  H16  1  0.37  0.76  0.88  1.0
  H  H17  1  0.92  0.76  0.11  1.0
  H  H18  1  0.25  0.24  0.11  1.0
  H  H19  1  0.71  0.24  0.87  1.0
  H  H20  1  0.33  0.77  0.75  1.0
  H  H21  1  0.96  0.77  0.25  1.0
  H  H22  1  0.3  0.23  0.24  1.0
  H  H23  1  0.67  0.23  0.74  1.0
  H  H24  1  0.95  0.07  0.82  1.0
  H  H25  1  0.34  0.07  0.17  1.0
  H  H26  1  0.67  0.93  0.16  1.0
  H  H27  1  0.29  0.93  0.82  1.0
  H  H28  1  0.81  0.48  0.83  1.0
  H  H29  1  0.15  0.48  0.15  1.0
  H  H30  1  0.82  0.52  0.16  1.0
  H  H31  1  0.47  0.52  0.84  1.0
  Pb  Pb32  1  0.48  0.79  0.99  1.0
  Pb  Pb33  1  0.15  0.21  1.0  1.0
  C  C34  1  0.97  0.82  0.91  1.0
  C  C35  1  0.99  0.82  0.06  1.0
  C  C36  1  0.66  0.18  0.07  1.0
  C  C37  1  0.63  0.18  0.92  1.0
  C  C38  1  0.39  0.13  0.52  1.0
  C  C39  1  0.58  0.13  0.46  1.0
  C  C40  1  0.24  0.87  0.47  1.0
  C  C41  1  0.05  0.87  0.53  1.0
  C  C42  1  0.47  0.8  0.76  1.0
  C  C43  1  0.82  0.8  0.24  1.0
  C  C44  1  0.16  0.2  0.23  1.0
  C  C45  1  0.8  0.2  0.75  1.0
  C  C46  1  0.06  0.16  0.2  1.0
  C  C47  1  0.23  0.16  0.8  1.0
  C  C48  1  0.57  0.84  0.79  1.0
  C  C49  1  0.39  0.84  0.19  1.0
  N  N50  1  0.46  0.68  0.3  1.0
  N  N51  1  0.5  0.68  0.67  1.0
  N  N52  1  0.17  0.32  0.68  1.0
  N  N53  1  0.12  0.32  0.31  1.0
  N  N54  1  0.06  0.77  0.89  1.0
  N  N55  1  0.9  0.77  0.09  1.0
  N  N56  1  0.56  0.23  0.1  1.0
  N  N57  1  0.73  0.23  0.89  1.0
  Cl  Cl58  1  0.72  0.76  0.84  1.0
  Cl  Cl59  1  0.24  0.76  0.13  1.0
  Cl  Cl60  1  0.9  0.24  0.14  1.0
  Cl  Cl61  1  0.39  0.24  0.85  1.0

data_H16PbC8(N2Cl)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.1
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   86.27
_cell_angle_beta   83.13
_cell_angle_gamma   83.13
_symmetry_Int_Tables_number   2
_chemical_formula_structural   H16PbC8(N2Cl)2
_chemical_formula_sum   'H32 Pb2 C16 N8 Cl4'
_cell_volume   627.85
_cell_formula_units_Z   2
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
  H  H0  2  0.01  0.47  0.33  1.0
  H  H1  2  0.02  0.81  0.67  1.0
  H  H2  2  0.18  0.07  0.95  1.0
  H  H3  2  0.19  0.41  0.05  1.0
  H  H4  2  0.25  0.15  0.77  1.0
  H  H5  2  0.25  0.48  0.23  1.0
  H  H6  2  0.32  0.52  0.07  1.0
  H  H7  2  0.33  0.86  0.93  1.0
  H  H8  2  0.34  0.01  0.52  1.0
  H  H9  2  0.34  0.34  0.48  1.0
  H  H10  2  0.38  0.1  0.76  1.0
  H  H11  2  0.39  0.44  0.24  1.0
  H  H12  2  0.44  0.32  0.78  1.0
  H  H13  2  0.44  0.66  0.22  1.0
  H  H14  2  0.45  0.49  0.22  1.0
  H  H15  2  0.45  0.82  0.78  1.0
  Pb  Pb16  2  0.5  0.33  0.21  1.0
  C  C17  2  0.03  0.43  0.87  1.0
  C  C18  2  0.03  0.76  0.13  1.0
  C  C19  2  0.26  0.01  0.8  1.0
  C  C20  2  0.26  0.35  0.2  1.0
  C  C21  2  0.3  0.24  0.16  1.0
  C  C22  2  0.3  0.58  0.84  1.0
  C  C23  2  0.42  0.84  0.18  1.0
  C  C24  2  0.43  0.18  0.82  1.0
  N  N25  2  0.18  0.31  0.32  1.0
  N  N26  2  0.19  0.65  0.68  1.0
  N  N27  2  0.39  0.75  0.23  1.0
  N  N28  2  0.4  0.09  0.77  1.0
  Cl  Cl29  2  0.35  0.09  0.24  1.0
  Cl  Cl30  2  0.36  0.43  0.76  1.0

H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Pb Pb 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
H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Pb Pb 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 0 40 o o o 0 20 o o o 0 50 o o o 0 51 o o o 1 50 o o o 1 51 o o o 2 53 o o o 2 52 o o o 2 22 o o o 2 38 o o o 3 53 o o o 3 52 o o o 4 32 o o - 4 26 o o o 4 30 o o o 4 58 o o - 5 16 o o o 5 27 o o o 5 31 o o o 5 32 o o o 6 24 o o o 6 33 + o o 6 28 o o o 6 60 o o + 7 18 o o o 7 25 o o o 7 29 o o o 7 33 o o - 8 61 o o o 8 9 o o + 9 56 o o o 10 59 o o o 10 11 o o - 11 54 o o o 12 43 o o o 12 21 o o o 13 27 o o o 13 20 o o o 13 48 o o o 13 42 o o o 13 38 o + o 13 40 o o o 14 23 o o o 14 45 o o o 15 46 o o o 15 44 o o o 15 25 o o o 15 22 o o o 15 38 o o o 15 40 o - o 16 20 o o o 16 27 o o o 16 31 o o o 16 32 o o o 17 55 o o o 17 21 o o o 17 30 o o o 17 35 o o o 17 43 o o o 18 22 o o o 18 25 o o o 18 29 o o o 18 33 o o - 19 57 o o o 19 23 o o o 19 28 o o o 19 37 o o o 19 45 o o o 20 42 o o o 20 27 o o o 20 31 o o o 21 55 o o o 21 43 o o o 21 30 o o o 22 44 o o o 22 25 o o o 22 29 o o o 23 45 o o o 23 57 o o o 23 28 o o o 24 45 o o o 26 43 o o o 28 45 o o o 28 57 o o o 28 58 o o o 28 31 o o o 28 30 o o + 29 33 o o - 29 53 o o o 29 44 o o o 29 59 o o o 29 30 - o o 30 60 o o o 30 55 o o o 30 43 o o o 31 61 o o o 31 51 o o o 31 42 o o o 31 32 o o o 32 49 o o + 33 47 o o o 34 54 + o o 34 35 o o + 35 55 o o o 36 56 o o o 36 37 o o - 37 57 o o o 38 39 o o o 40 41 o o o 42 51 o o o 42 48 o o o 43 55 o o o 44 46 o o o 44 53 o o o 45 57 o o o 46 60 - o o 47 52 o o o 47 61 o o o 48 58 o o o 49 59 o o o 49 50 o o o 