data_[Ti3H21Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [10.3401]
_cell_length_b [10.3401]
_cell_length_c [7.0341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TiH7Pd12]
_chemical_formula_sum '[Ti3 H21 Pd36]'
_cell_volume [651.3169]
_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
[
  Ti  Ti0  3  0.0000  -0.0000  0.0000  1
  Pd  Pd1  18  0.0315  0.4365  0.6711  1
  H  H2  18  0.0396  0.8487  0.8124  1
  Pd  Pd3  18  0.0500  0.8723  0.3306  1
  H  H4  3  0.0000  0.0000  0.5000  1
]