data_[Ce4Th20Sn12]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0304]
_cell_length_b [8.0304]
_cell_length_c [16.9282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CeTh5Sn3]
_chemical_formula_sum '[Ce4 Th20 Sn12]'
_cell_volume [1091.6471]
_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
[
  Ce  Ce0  4  0.0000  0.5000  0.2500  1
  Th  Th1  16  0.1825  0.3175  0.3646  1
  Th  Th2  4  0.0000  0.0000  0.0000  1
  Sn  Sn3  8  0.1254  0.3746  0.0000  1
  Sn  Sn4  4  0.0000  0.0000  0.2500  1
]