data_[Ti8N5]
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 [P-4m2]
_cell_length_a [4.2013]
_cell_length_b [4.2013]
_cell_length_c [8.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ti8N5]
_chemical_formula_sum '[Ti8 N5]'
_cell_volume [151.8994]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.2560  1.0
  Ti  Ti1  2  0.0000  0.5000  0.0166  1.0
  Ti  Ti2  2  0.0000  0.5000  0.4855  1.0
  Ti  Ti3  2  0.5000  0.5000  0.2410  1.0
  N  N4  2  0.0000  0.5000  0.2499  1.0
  N  N5  1  0.0000  0.0000  0.0000  1.0
  N  N6  1  0.0000  0.0000  0.5000  1.0
  N  N7  1  0.5000  0.5000  0.0000  1.0
]