data_[Th2Al6Fe9]
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 [P6/mmm]
_cell_length_a [5.1591]
_cell_length_b [5.1591]
_cell_length_c [12.2637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Th2(Al2Fe3)3]
_chemical_formula_sum '[Th2 Al6 Fe9]'
_cell_volume [282.6786]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.2991  1
  Al  Al1  4  0.3333  0.6667  0.6631  1
  Al  Al2  2  0.3333  0.6667  0.0000  1
  Fe  Fe3  6  0.0000  0.5000  0.1695  1
  Fe  Fe4  3  0.0000  0.5000  0.5000  1
]