data_[Nb4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2938]
_cell_length_b [8.6128]
_cell_length_c [7.2089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbI4]
_chemical_formula_sum '[Nb4 I16]'
_cell_volume [887.4247]
_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
[
  Nb  Nb0  4  0.0000  0.3489  0.2500  1.0
  I  I1  8  0.1057  0.3925  0.9248  1.0
  I  I2  8  0.1255  0.1458  0.3832  1.0
]