data_[Ti16V4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2204]
_cell_length_b [14.4122]
_cell_length_c [5.7586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti4VN]
_chemical_formula_sum '[Ti16 V4 N4]'
_cell_volume [350.2683]
_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  4  0.0000  0.0961  0.7756  1.0
  Ti  Ti1  4  0.0000  0.2911  0.0545  1.0
  Ti  Ti2  4  0.0000  0.3234  0.5650  1.0
  Ti  Ti3  4  0.0000  0.4815  0.9781  1.0
  V  V4  4  0.0000  0.1162  0.2833  1.0
  N  N5  4  0.0000  0.4016  0.2770  1.0
]