data_[La20Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0080]
_cell_length_b [8.0080]
_cell_length_c [13.8984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [La5Si3]
_chemical_formula_sum '[La20 Si12]'
_cell_volume [891.2806]
_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  16  0.1793  0.3207  0.3530  1.0
  La  La1  4  0.0000  0.0000  0.0000  1.0
  Si  Si2  8  0.1129  0.3871  0.0000  1.0
  Si  Si3  4  0.0000  0.0000  0.2500  1.0
]