data_[Nb4Al4O12]
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 [C2/m]
_cell_length_a [12.6904]
_cell_length_b [2.9434]
_cell_length_c [6.2735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbAlO3]
_chemical_formula_sum '[Nb4 Al4 O12]'
_cell_volume [227.3530]
_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  0.1543  0.5000  0.3653  1
  Al  Al1  4  0.1109  0.0000  0.8627  1
  O  O2  4  0.0297  0.0000  0.2594  1
  O  O3  4  0.1500  0.5000  0.0152  1
  O  O4  4  0.1735  0.0000  0.6312  1
]