data_[Tm24Th40H96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.2786]
_cell_length_b [13.2786]
_cell_length_c [13.2786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tm3Th5H12]
_chemical_formula_sum '[Tm24 Th40 H96]'
_cell_volume [2341.3209]
_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
[
  Tm  Tm0  24  0.0000  0.2500  0.1250  1
  Th  Th1  24  0.0000  0.2500  0.3750  1
  Th  Th2  16  0.0000  0.0000  0.0000  1
  H  H3  96  0.0052  0.4269  0.6572  1
]