data_[H72Pb6C40I20N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6236]
_cell_length_b [9.3882]
_cell_length_c [32.7955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H36Pb3C20(I5N2)2]
_chemical_formula_sum '[H72 Pb6 C40 I20 N8]'
_cell_volume [2633.6969]
_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  4  0.0171  0.5011  0.2443  1
  H  H1  4  0.0216  0.7331  0.5545  1
  H  H2  4  0.0230  0.2263  0.5570  1
  H  H3  4  0.0337  0.5446  0.8765  1
  H  H4  4  0.0409  0.2742  0.2811  1
  H  H5  4  0.0437  0.6141  0.0793  1
  H  H6  4  0.0555  0.3075  0.1057  1
  H  H7  4  0.0577  0.5755  0.6161  1
  H  H8  4  0.0601  0.0690  0.6186  1
  H  H9  4  0.0636  0.3737  0.9339  1
  H  H10  4  0.1136  0.2685  0.2364  1
  H  H11  4  0.1280  0.3712  0.0645  1
  H  H12  4  0.1517  0.6582  0.3014  1
  H  H13  4  0.1650  0.3621  0.3432  1
  H  H14  4  0.1732  0.5421  0.1213  1
  H  H15  4  0.2218  0.5002  0.2439  1
  H  H16  4  0.2334  0.2732  0.2805  1
  H  H17  4  0.2458  0.8108  0.4748  1
  Pb  Pb18  4  0.0987  0.9516  0.1970  1
  Pb  Pb19  2  0.0000  0.9994  0.0000  1
  C  C20  4  0.0576  0.5326  0.1034  1
  C  C21  4  0.0594  0.6082  0.3972  1
  C  C22  4  0.0801  0.6964  0.4317  1
  C  C23  4  0.1286  0.4707  0.2625  1
  C  C24  4  0.1405  0.1927  0.5697  1
  C  C25  4  0.1500  0.5418  0.3032  1
  C  C26  4  0.1608  0.1046  0.6042  1
  C  C27  4  0.1666  0.4786  0.3401  1
  C  C28  4  0.1888  0.5631  0.3786  1
  C  C29  4  0.2300  0.7396  0.4482  1
  I  I30  4  0.0502  0.9912  0.0964  1
  I  I31  4  0.1453  0.9612  0.2933  1
  I  I32  4  0.1471  0.2263  0.8165  1
  I  I33  4  0.1675  0.7264  0.8162  1
  I  I34  4  0.2460  0.2594  0.9997  1
  N  N35  4  0.0437  0.3889  0.0840  1
  N  N36  4  0.1295  0.3131  0.2658  1
]