data_[Th4Al40Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.9409]
_cell_length_b [10.2272]
_cell_length_c [9.0299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th(Al5Fe)2]
_chemical_formula_sum '[Th4 Al40 Fe8]'
_cell_volume [825.7008]
_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
[
  Th  Th0  4  0.0000  0.1254  0.7500  1
  Al  Al1  8  0.0000  0.1606  0.0997  1
  Al  Al2  8  0.0000  0.3761  0.5489  1
  Al  Al3  8  0.1488  0.3701  0.2500  1
  Al  Al4  8  0.2277  0.0000  0.0000  1
  Al  Al5  8  0.2278  0.3628  0.7500  1
  Fe  Fe6  8  0.2500  0.2500  0.0000  1
]