data_[Ce40Al8C12]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.1434]
_cell_length_b [6.8057]
_cell_length_c [9.3933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce10Al2C3]
_chemical_formula_sum '[Ce40 Al8 C12]'
_cell_volume [1382.6117]
_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  8  0.1152  0.2766  0.0609  1
  Ce  Ce1  8  0.1449  0.2590  0.4662  1
  Ce  Ce2  4  0.0000  0.2671  0.5000  1
  Ce  Ce3  4  0.0062  0.5000  0.2000  1
  Ce  Ce4  4  0.0176  0.0000  0.1986  1
  Ce  Ce5  4  0.1261  0.0000  0.7603  1
  Ce  Ce6  4  0.2448  0.0000  0.3211  1
  Ce  Ce7  4  0.2500  0.2500  0.0000  1
  Al  Al8  4  0.1279  0.5000  0.7531  1
  Al  Al9  4  0.2390  0.5000  0.3078  1
  C  C10  4  0.0000  0.2604  0.0000  1
  C  C11  4  0.0725  0.0000  0.4811  1
  C  C12  4  0.1811  0.0000  0.0516  1
]