data_[Mg12Nb2Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.9917]
_cell_length_b [5.9786]
_cell_length_c [10.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg6NbAl]
_chemical_formula_sum '[Mg12 Nb2 Al2]'
_cell_volume [326.1485]
_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
[
  Mg  Mg0  4  0.0000  0.2423  0.5828  1
  Mg  Mg1  4  0.5000  0.2493  0.9215  1
  Mg  Mg2  2  0.0000  0.0000  0.3245  1
  Mg  Mg3  2  0.0000  0.0000  0.8252  1
  Nb  Nb4  2  0.5000  0.0000  0.6730  1
  Al  Al5  2  0.5000  0.0000  0.1686  1
]