data_[Tb96H40Au24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.3728]
_cell_length_b [15.3728]
_cell_length_c [15.3728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tb12H5Au3]
_chemical_formula_sum '[Tb96 H40 Au24]'
_cell_volume [3632.9220]
_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
[
  Tb  Tb0  96  0.0395  0.0575  0.6528  1
  H  H1  24  0.0000  0.2500  0.3750  1
  H  H2  16  0.0000  0.0000  0.0000  1
  Au  Au3  24  0.0000  0.2500  0.1250  1
]