data_[Ce6Th39]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.9856]
_cell_length_b [11.9856]
_cell_length_c [13.7054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce2Th13]
_chemical_formula_sum '[Ce6 Th39]'
_cell_volume [1705.0616]
_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
[
  Ce  Ce0  6  0.0000  0.0000  0.2792  1
  Th  Th1  18  0.0384  0.5192  0.2379  1
  Th  Th2  18  0.0978  0.1956  0.8910  1
  Th  Th3  3  0.0000  0.0000  0.5000  1
]