data_[Al3H21Pd36]
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 [R-3]
_cell_length_a [10.3724]
_cell_length_b [10.3724]
_cell_length_c [7.0533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlH7Pd12]
_chemical_formula_sum '[Al3 H21 Pd36]'
_cell_volume [657.1753]
_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
[
  Al  Al0  3  0.0000  0.0000  0.0000  1.0
  H  H1  18  0.0317  0.1960  0.7893  1.0
  Pd  Pd2  18  0.0345  0.5951  0.6740  1.0
  Pd  Pd3  18  0.0475  0.1774  0.3312  1.0
  H  H4  3  0.0000  0.0000  0.5000  1.0
]