data_[Nd16Pb8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [9.1630]
_cell_length_b [18.3246]
_cell_length_c [7.9515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2PbI]
_chemical_formula_sum '[Nd16 Pb8 I8]'
_cell_volume [1096.4181]
_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
[
  Nd  Nd0  8  0.2362  0.1876  0.2690  1
  Nd  Nd1  8  0.2405  0.0621  0.7295  1
  Pb  Pb2  4  0.0000  0.0581  0.2500  1
  Pb  Pb3  4  0.0000  0.3170  0.2500  1
  I  I4  4  0.0000  0.1906  0.7500  1
  I  I5  4  0.0000  0.4341  0.7500  1
]