data_[Fe2H6Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2625]
_cell_length_b [2.8267]
_cell_length_c [9.3271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Fe(HPd2)3]
_chemical_formula_sum '[Fe2 H6 Pd12]'
_cell_volume [231.5149]
_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
[
  Fe  Fe0  2  0.4007  0.2500  0.1068  1.0
  Pd  Pd1  2  0.0385  0.2500  0.7690  1.0
  H  H2  2  0.0524  0.2500  0.5842  1.0
  H  H3  2  0.0677  0.2500  0.1738  1.0
  Pd  Pd4  2  0.1477  0.7500  0.0481  1.0
  Pd  Pd5  2  0.1594  0.7500  0.5461  1.0
  Pd  Pd6  2  0.2691  0.2500  0.3257  1.0
  Pd  Pd7  2  0.3237  0.7500  0.8535  1.0
  H  H8  2  0.3333  0.7500  0.4677  1.0
  Pd  Pd9  2  0.4508  0.2500  0.6407  1.0
]