data_[Ce4Cu4Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0778]
_cell_length_b [21.1298]
_cell_length_c [3.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeCuSi2]
_chemical_formula_sum '[Ce4 Cu4 Si8]'
_cell_volume [328.9237]
_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  0.1398  0.2500  1
  Si  Si1  4  0.0000  0.0302  0.7500  1
  Si  Si2  4  0.0000  0.2546  0.7500  1
  Cu  Cu3  4  0.0000  0.4171  0.2500  1
]