data_[La4Al40Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.2104]
_cell_length_b [12.6111]
_cell_length_c [13.5838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [La(Al5Cu)2]
_chemical_formula_sum '[La4 Al40 Cu8]'
_cell_volume [892.5846]
_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
[
  La  La0  4  0.0000  0.0000  0.0000  1.0
  Al  Al1  16  0.0000  0.1092  0.3796  1.0
  Al  Al2  16  0.0000  0.1720  0.1805  1.0
  Al  Al3  8  0.2500  0.2500  0.0000  1.0
  Cu  Cu4  8  0.2500  0.0000  0.2500  1.0
]