data_[H20Pb4C4S4I12N8]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5692]
_cell_length_b [12.1820]
_cell_length_c [20.3767]
_cell_angle_alpha [101.0957]
_cell_angle_beta [94.4041]
_cell_angle_gamma [90.5486]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5PbCSI3N2]
_chemical_formula_sum '[H20 Pb4 C4 S4 I12 N8]'
_cell_volume [1109.3769]
_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
[
  H  H0  2  0.1295  0.9095  0.7496  1
  H  H1  2  0.1337  0.3235  0.6364  1
  H  H2  2  0.1720  0.4888  0.5942  1
  H  H3  2  0.2640  0.0700  0.0900  1
  H  H4  2  0.2759  0.9638  0.1375  1
  H  H5  2  0.3504  0.3089  0.7093  1
  H  H6  2  0.3568  0.5731  0.2247  1
  H  H7  2  0.3653  0.0288  0.7742  1
  H  H8  2  0.4002  0.6005  0.6388  1
  H  H9  2  0.4675  0.7777  0.8982  1
  Pb  Pb10  2  0.2545  0.1419  0.4572  1
  Pb  Pb11  2  0.2941  0.6627  0.0609  1
  C  C12  2  0.3898  0.4605  0.6805  1
  C  C13  2  0.4167  0.9099  0.8318  1
  S  S14  2  0.2801  0.7813  0.8432  1
  S  S15  2  0.3566  0.4807  0.2535  1
  I  I16  2  0.1907  0.5092  0.9040  1
  I  I17  2  0.2100  0.1738  0.9813  1
  I  I18  2  0.2111  0.6761  0.4815  1
  I  I19  2  0.2146  0.2328  0.3256  1
  I  I20  2  0.2598  0.0420  0.6028  1
  I  I21  2  0.2794  0.7880  0.2087  1
  N  N22  2  0.2769  0.3582  0.6764  1
  N  N23  2  0.2819  0.9558  0.7843  1
  N  N24  2  0.3130  0.5213  0.6350  1
  N  N25  2  0.3531  0.0394  0.1301  1
]