data_[Nb20Al4N4]
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 [C2/c]
_cell_length_a [7.4253]
_cell_length_b [7.9741]
_cell_length_c [7.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb5AlN]
_chemical_formula_sum '[Nb20 Al4 N4]'
_cell_volume [454.5960]
_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  8  0.1230  0.2423  0.1279  1
  Nb  Nb1  8  0.2304  0.4125  0.5210  1
  Nb  Nb2  4  0.0000  0.1051  0.7500  1
  Al  Al3  4  0.0000  0.4422  0.7500  1
  N  N4  4  0.0000  0.0000  0.0000  1
]