data_[Nb2H4I16]
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]
_cell_length_a [11.9708]
_cell_length_b [15.0163]
_cell_length_c [6.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nb(HI4)2]
_chemical_formula_sum '[Nb2 H4 I16]'
_cell_volume [1148.6479]
_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  0.0049  0.0000  1
  H  H1  4  0.1444  0.0697  0.5319  1
  I  I2  4  0.0960  0.1410  0.7790  1
  I  I3  4  0.1062  0.8785  0.7971  1
  I  I4  4  0.1160  0.3975  0.0705  1
  I  I5  4  0.1959  0.0123  0.3203  1
]