data_[La6Al22]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4462]
_cell_length_b [10.1224]
_cell_length_c [13.1539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La3Al11]
_chemical_formula_sum '[La6 Al22]'
_cell_volume [592.0108]
_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
[
  La  La0  4  0.0000  0.0000  0.3162  1.0
  La  La1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  8  0.0000  0.2738  0.1380  1.0
  Al  Al3  8  0.0000  0.3680  0.3349  1.0
  Al  Al4  4  0.0000  0.2145  0.5000  1.0
  Al  Al5  2  0.0000  0.5000  0.0000  1.0
]