data_[Nb4V6H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2988]
_cell_length_b [5.2623]
_cell_length_c [4.4968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2V3H8]
_chemical_formula_sum '[Nb4 V6 H16]'
_cell_volume [203.5418]
_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  4  0.1806  0.5000  0.6521  1.0
  V  V1  4  0.0000  0.2595  0.0000  1.0
  V  V2  2  0.0000  0.0000  0.5000  1.0
  H  H3  8  0.1402  0.1935  0.4078  1.0
  H  H4  4  0.1201  0.0000  0.9308  1.0
  H  H5  4  0.1470  0.5000  0.0640  1.0
]