data_[Nb18I48]
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 [R-3m]
_cell_length_a [7.6866]
_cell_length_b [7.6866]
_cell_length_c [43.7323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb3I8]
_chemical_formula_sum '[Nb18 I48]'
_cell_volume [2237.7009]
_cell_formula_units_Z [6]
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  18  0.0720  0.5360  0.0827  1
  I  I1  18  0.0022  0.5011  0.2072  1
  I  I2  18  0.0051  0.5026  0.6192  1
  I  I3  6  0.0000  0.0000  0.2174  1
  I  I4  6  0.0000  0.0000  0.3670  1
]