data_[Th16Al4Fe8]
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 [Cc]
_cell_length_a [8.3075]
_cell_length_b [15.1569]
_cell_length_c [6.7219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Th4AlFe2]
_chemical_formula_sum '[Th16 Al4 Fe8]'
_cell_volume [675.9522]
_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  0.1800  0.2767  0.7313  1
  Th  Th1  4  0.4134  0.0278  0.9402  1
  Th  Th2  4  0.4196  0.4242  0.2836  1
  Th  Th3  4  0.4923  0.2142  0.5817  1
  Al  Al4  4  0.0764  0.1125  0.3690  1
  Fe  Fe5  4  0.2250  0.4049  0.4593  1
  Fe  Fe6  4  0.3152  0.1641  0.1364  1
]