data_[Ce6Al2Si6]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0058]
_cell_length_b [4.3074]
_cell_length_c [18.3117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ce3AlSi3]
_chemical_formula_sum '[Ce6 Al2 Si6]'
_cell_volume [315.9586]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0045  1
  Ce  Ce1  2  0.0000  0.5000  0.3115  1
  Ce  Ce2  2  0.0000  0.5000  0.6845  1
  Al  Al3  2  0.0000  0.0000  0.4346  1
  Si  Si4  2  0.0000  0.0000  0.5669  1
  Si  Si5  2  0.0000  0.5000  0.1412  1
  Si  Si6  2  0.0000  0.5000  0.8569  1
]