data_[Sc4H4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.6575]
_cell_length_b [5.6576]
_cell_length_c [8.3246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ScHPd3]
_chemical_formula_sum '[Sc4 H4 Pd12]'
_cell_volume [266.4521]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.0032  1
  Sc  Sc1  2  0.0000  0.0000  0.5315  1
  Pd  Pd2  8  0.2469  0.2503  0.2670  1
  H  H3  2  0.0000  0.0000  0.2671  1
  Pd  Pd4  2  0.0000  0.5000  0.0194  1
  Pd  Pd5  2  0.0000  0.5000  0.5152  1
  H  H6  2  0.0000  0.5000  0.7801  1
]