data_[Nb4Al4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.5489]
_cell_length_b [6.5489]
_cell_length_c [5.9857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NbAlO4]
_chemical_formula_sum '[Nb4 Al4 O16]'
_cell_volume [256.7128]
_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
[
  Nb  Nb0  4  0.0000  0.0000  0.2647  1.0
  Al  Al1  4  0.0000  0.0000  0.7542  1.0
  O  O2  8  0.0000  0.2999  0.7542  1.0
  O  O3  8  0.0000  0.3061  0.2364  1.0
]