data_[La12Er1Al3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0123]
_cell_length_b [5.0123]
_cell_length_c [20.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La12ErAl3]
_chemical_formula_sum '[La12 Er1 Al3]'
_cell_volume [509.4561]
_cell_formula_units_Z [1]
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  0.5000  0.1333  1
  La  La1  4  0.0000  0.5000  0.3776  1
  La  La2  2  0.5000  0.5000  0.2564  1
  La  La3  1  0.5000  0.5000  0.0000  1
  La  La4  1  0.5000  0.5000  0.5000  1
  Er  Er5  1  0.0000  0.0000  0.0000  1
  Al  Al6  2  0.0000  0.0000  0.2558  1
  Al  Al7  1  0.0000  0.0000  0.5000  1
]