data_[Nb12Al4N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4693]
_cell_length_b [6.3612]
_cell_length_c [10.0744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb6Al2N]
_chemical_formula_sum '[Nb12 Al4 N2]'
_cell_volume [298.2158]
_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
[
  Nb  Nb0  4  0.1156  0.6806  0.9643  1
  Nb  Nb1  4  0.3059  0.1923  0.9651  1
  Nb  Nb2  4  0.3614  0.5074  0.7520  1
  Al  Al3  4  0.1700  0.6058  0.2526  1
  N  N4  2  0.5000  0.0000  0.5000  1
]