data_[Lu96H40Pd24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [14.8010]
_cell_length_b [14.8010]
_cell_length_c [14.8010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Lu12H5Pd3]
_chemical_formula_sum '[Lu96 H40 Pd24]'
_cell_volume [3242.4266]
_cell_formula_units_Z [8]
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
[
  Lu  Lu0  96  0.0376  0.0587  0.6541  1
  Pd  Pd1  24  0.0000  0.2500  0.1250  1
  H  H2  24  0.0000  0.2500  0.3750  1
  H  H3  16  0.0000  0.0000  0.0000  1
]