data_[Nb4H8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7939]
_cell_length_b [13.6077]
_cell_length_c [6.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb(HI3)2]
_chemical_formula_sum '[Nb4 H8 I24]'
_cell_volume [1523.1819]
_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  0.0003  0.7500  1
  H  H1  8  0.1353  0.4815  0.8212  1
  I  I2  8  0.0556  0.1662  0.5422  1
  I  I3  8  0.1330  0.0695  0.1044  1
  I  I4  8  0.1340  0.3970  0.0020  1
]