data_[H44Pb4C20I12N4F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0692]
_cell_length_b [10.8496]
_cell_length_c [14.1794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11PbC5I3NF]
_chemical_formula_sum '[H44 Pb4 C20 I12 N4 F4]'
_cell_volume [1241.3593]
_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  8  0.0755  0.5525  0.3560  1
  H  H1  8  0.0774  0.6268  0.4670  1
  H  H2  8  0.1390  0.0561  0.9291  1
  H  H3  8  0.1442  0.1324  0.8178  1
  H  H4  4  0.0040  0.7500  0.0685  1
  H  H5  4  0.0886  0.2500  0.6431  1
  H  H6  4  0.1527  0.2500  0.0064  1
  Pb  Pb7  4  0.0286  0.7500  0.7463  1
  C  C8  8  0.1211  0.6342  0.3936  1
  C  C9  8  0.1910  0.1345  0.8903  1
  C  C10  4  0.0474  0.7500  0.3511  1
  I  I11  8  0.2147  0.0544  0.1520  1
  I  I12  4  0.2405  0.2500  0.4297  1
  N  N13  4  0.1242  0.2500  0.9348  1
  F  F14  4  0.0837  0.7500  0.2515  1
]