data_[Ce24Ti96Al40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.3198]
_cell_length_b [15.3198]
_cell_length_c [15.3198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ce3Ti12Al5]
_chemical_formula_sum '[Ce24 Ti96 Al40]'
_cell_volume [3595.4895]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Ti  Ti1  96  0.0215  0.0876  0.6448  1
  Al  Al2  24  0.0000  0.2500  0.3750  1
  Al  Al3  16  0.0000  0.0000  0.0000  1
]