data_[Ti20N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3075]
_cell_length_b [5.0146]
_cell_length_c [5.7530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti5N2]
_chemical_formula_sum '[Ti20 N8]'
_cell_volume [372.0953]
_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  0.1011  0.0613  0.9768  1.0
  Ti  Ti1  8  0.2060  0.4330  0.6345  1.0
  Ti  Ti2  4  0.0000  0.4279  0.2500  1.0
  N  N3  8  0.1486  0.2574  0.3018  1.0
]