data_[Np4Pb4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1292]
_cell_length_b [11.1220]
_cell_length_c [12.0926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NpPbI5]
_chemical_formula_sum '[Np4 Pb4 I20]'
_cell_volume [1459.5689]
_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
[
  Np  Np0  4  0.2500  0.2500  0.5000  1
  Pb  Pb1  4  0.0000  0.0728  0.7500  1
  I  I2  8  0.0986  0.2806  0.6471  1
  I  I3  8  0.2345  0.0254  0.0132  1
  I  I4  4  0.0000  0.2409  0.2500  1
]