data_[Al4H12Pd20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8942]
_cell_length_b [5.8733]
_cell_length_c [8.3562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlH3Pd5]
_chemical_formula_sum '[Al4 H12 Pd20]'
_cell_volume [403.8196]
_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
[
  Al  Al0  4  0.2286  0.0000  0.3279  1
  Pd  Pd1  8  0.0087  0.2571  0.3415  1
  Pd  Pd2  4  0.0000  0.2753  0.0000  1
  H  H3  4  0.0308  0.5000  0.8429  1
  H  H4  4  0.1177  0.0000  0.7451  1
  Pd  Pd5  4  0.2436  0.0000  0.0256  1
  Pd  Pd6  4  0.2475  0.0000  0.6572  1
  H  H7  2  0.0000  0.0000  0.0000  1
  H  H8  2  0.0000  0.5000  0.5000  1
]