data_[Th3Al36Co18]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.9506]
_cell_length_b [10.9506]
_cell_length_c [8.2864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th(Al2Co)6]
_chemical_formula_sum '[Th3 Al36 Co18]'
_cell_volume [860.5406]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Al  Al1  18  0.0000  0.3785  0.5000  1
  Al  Al2  18  0.0898  0.1796  0.3355  1
  Co  Co3  18  0.0539  0.5270  0.2619  1
]