data_[La2Mg22Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0136]
_cell_length_b [14.4343]
_cell_length_c [7.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaMg11Al]
_chemical_formula_sum '[La2 Mg22 Al2]'
_cell_volume [616.5643]
_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  2  0.0000  0.0000  0.0000  1
  Mg  Mg1  8  0.1070  0.6062  0.2177  1
  Mg  Mg2  8  0.1773  0.1731  0.3524  1
  Mg  Mg3  4  0.2500  0.2500  0.0000  1
  Mg  Mg4  2  0.0000  0.0000  0.5000  1
  Al  Al5  2  0.0000  0.5000  0.5000  1
]