data_[La8Al12Si16]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9827]
_cell_length_b [15.0921]
_cell_length_c [7.8906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La2Al3Si4]
_chemical_formula_sum '[La8 Al12 Si16]'
_cell_volume [712.4566]
_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  8  0.0000  0.1128  0.4138  1.0
  Al  Al1  8  0.2500  0.2171  0.7500  1.0
  Al  Al2  4  0.0000  0.0000  0.0000  1.0
  Si  Si3  8  0.0000  0.1871  0.0471  1.0
  Si  Si4  8  0.2500  0.0516  0.7500  1.0
]