data_[La12Al8I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9016]
_cell_length_b [4.3590]
_cell_length_c [12.4946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3(AlI)2]
_chemical_formula_sum '[La12 Al8 I8]'
_cell_volume [921.2110]
_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  0.0344  0.5000  0.6904  1.0
  La  La1  4  0.1701  0.0000  0.3943  1.0
  La  La2  4  0.2453  0.0000  0.8021  1.0
  Al  Al3  4  0.0733  0.0000  0.5344  1.0
  Al  Al4  4  0.1595  0.5000  0.5860  1.0
  I  I5  4  0.0770  0.5000  0.1714  1.0
  I  I6  4  0.1413  0.0000  0.9400  1.0
]