data_[Ba4Nb2Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4434]
_cell_length_b [7.4434]
_cell_length_c [5.5917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba2NbAl2]
_chemical_formula_sum '[Ba4 Nb2 Al4]'
_cell_volume [309.7986]
_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
[
  Ba  Ba0  4  0.1746  0.6746  0.5000  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  Al  Al2  4  0.1384  0.3616  0.0000  1
]