data_[H72Pb8C24S8I24]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.6359]
_cell_length_b [10.1965]
_cell_length_c [16.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H9PbC3SI3]
_chemical_formula_sum '[H72 Pb8 C24 S8 I24]'
_cell_volume [2555.7958]
_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
[
  H  H0  4  0.0754  0.4871  0.2421  1
  H  H1  4  0.0804  0.3560  0.6914  1
  H  H2  4  0.1388  0.2670  0.1768  1
  H  H3  4  0.1586  0.3389  0.5429  1
  H  H4  4  0.1789  0.4381  0.7346  1
  H  H5  4  0.1857  0.2707  0.0805  1
  H  H6  4  0.1974  0.4847  0.4970  1
  H  H7  4  0.2386  0.3557  0.1708  1
  H  H8  4  0.2498  0.4261  0.5960  1
  H  H9  4  0.2941  0.0227  0.4956  1
  H  H10  4  0.3044  0.2221  0.9073  1
  H  H11  4  0.3227  0.2193  0.7997  1
  H  H12  4  0.3231  0.1691  0.4434  1
  H  H13  4  0.3487  0.1660  0.2736  1
  H  H14  4  0.3635  0.0091  0.2268  1
  H  H15  4  0.4024  0.0415  0.4672  1
  H  H16  4  0.4082  0.1713  0.8788  1
  H  H17  4  0.4357  0.0621  0.3171  1
  Pb  Pb18  4  0.0055  0.0050  0.9983  1
  Pb  Pb19  4  0.0064  0.0312  0.7492  1
  C  C20  4  0.1129  0.4505  0.7041  1
  C  C21  4  0.1766  0.3257  0.1372  1
  C  C22  4  0.1884  0.4355  0.5558  1
  C  C23  4  0.3339  0.0630  0.4499  1
  C  C24  4  0.3383  0.1719  0.8607  1
  C  C25  4  0.3697  0.0644  0.2855  1
  S  S26  4  0.1137  0.4676  0.1058  1
  S  S27  4  0.2972  0.0083  0.8505  1
  I  I28  4  0.0861  0.1975  0.3724  1
  I  I29  4  0.0931  0.2389  0.8970  1
  I  I30  4  0.1689  0.0516  0.6383  1
  I  I31  4  0.3409  0.4533  0.3549  1
  I  I32  4  0.4192  0.2731  0.0972  1
  I  I33  4  0.4297  0.2955  0.6317  1
]