data_[Hf18Nb6H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.2553]
_cell_length_b [8.2553]
_cell_length_c [10.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf3NbH6]
_chemical_formula_sum '[Hf18 Nb6 H36]'
_cell_volume [598.7609]
_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
[
  Hf  Hf0  18  0.0020  0.2518  0.7483  1.0
  Nb  Nb1  3  -0.0000  0.0000  0.5000  1.0
  Nb  Nb2  3  0.0000  0.0000  0.0000  1.0
  H  H3  18  0.0047  0.1559  0.3553  1.0
  H  H4  18  0.0489  0.2455  0.9422  1.0
]