data_[Ce6Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.2945]
_cell_length_b [12.6979]
_cell_length_c [11.3643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CeAl4]
_chemical_formula_sum '[Ce6 Al24]'
_cell_volume [619.7025]
_cell_formula_units_Z [6]
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  0.3331  0.9986  1.0
  Ce  Ce1  2  0.0000  0.0000  0.0052  1.0
  Al  Al2  4  0.0000  0.1628  0.7549  1.0
  Al  Al3  4  0.0000  0.1709  0.2502  1.0
  Al  Al4  4  0.0000  0.3300  0.6140  1.0
  Al  Al5  4  0.0000  0.3371  0.3925  1.0
  Al  Al6  2  0.0000  0.0000  0.3856  1.0
  Al  Al7  2  0.0000  0.0000  0.6066  1.0
  Al  Al8  2  0.0000  0.5000  0.2443  1.0
  Al  Al9  2  0.0000  0.5000  0.7501  1.0
]