data_[Ti16Nb8Al12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [9.0410]
_cell_length_b [5.2256]
_cell_length_c [14.0660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Nb2(AlN)3]
_chemical_formula_sum '[Ti16 Nb8 Al12 N12]'
_cell_volume [649.0910]
_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
[
  Ti  Ti0  8  0.1120  0.0844  0.0862  1
  Ti  Ti1  8  0.2219  0.0824  0.4138  1
  Nb  Nb2  8  0.0522  0.5825  0.4089  1
  Al  Al3  8  0.1724  0.5898  0.7505  1
  Al  Al4  4  0.0000  0.0727  0.7500  1
  N  N5  8  0.0860  0.2423  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]