data_[Nb3H18Pd36]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.8438]
_cell_length_b [10.8438]
_cell_length_c [6.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nb(HPd2)6]
_chemical_formula_sum '[Nb3 H18 Pd36]'
_cell_volume [676.2970]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  H  H1  18  0.0195  0.2013  0.3399  1.0
  Pd  Pd2  18  0.0220  0.1652  0.6750  1.0
  Pd  Pd3  18  0.0399  0.2652  0.0810  1.0
]