data_[Ti16V8P12N12]
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
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3380]
_cell_length_b [5.3873]
_cell_length_c [11.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4V2(PN)3]
_chemical_formula_sum '[Ti16 V8 P12 N12]'
_cell_volume [561.8319]
_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  0.1163  0.0866  0.6000  1
  Ti  Ti1  8  0.2180  0.0817  0.8999  1
  V  V2  8  0.0505  0.4188  0.4103  1
  P  P3  8  0.1569  0.4265  0.7504  1
  P  P4  4  0.0000  0.1024  0.2500  1
  N  N5  8  0.0851  0.2452  0.0002  1
  N  N6  4  0.2500  0.2500  0.5000  1
]