data_[Nb2Al4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5352]
_cell_length_b [11.2427]
_cell_length_c [6.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb(AlI4)2]
_chemical_formula_sum '[Nb2 Al4 I16]'
_cell_volume [1053.0866]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  2  0.0000  0.0000  0.0000  1.0
  Al  Al1  4  0.1902  0.0000  0.6456  1.0
  I  I2  8  0.0935  0.1778  0.7731  1.0
  I  I3  4  0.1278  0.5000  0.2261  1.0
  I  I4  4  0.1850  0.0000  0.2705  1.0
]