data_[Nb4I12]
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 [P4bm]
_cell_length_a [10.6295]
_cell_length_b [10.6295]
_cell_length_c [18.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [NbI3]
_chemical_formula_sum '[Nb4 I12]'
_cell_volume [2078.4198]
_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  2  0.0000  0.0000  0.5275  1
  Nb  Nb1  2  0.0000  0.5000  0.4778  1
  I  I2  8  0.0081  0.7431  0.5606  1
  I  I3  4  0.1292  0.3708  0.3761  1
]