data_[Nb12H4Pd4]
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 [Cmmm]
_cell_length_a [6.5940]
_cell_length_b [7.1055]
_cell_length_c [6.2706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nb3HPd]
_chemical_formula_sum '[Nb12 H4 Pd4]'
_cell_volume [293.7998]
_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  8  0.0000  0.2215  0.2396  1
  Nb  Nb1  4  0.2468  0.0000  0.5000  1
  H  H2  4  0.0000  0.3610  0.5000  1
  Pd  Pd3  4  0.2128  0.5000  0.0000  1
]