data_[Ti16P4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1841]
_cell_length_b [9.9879]
_cell_length_c [10.5051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4PN2]
_chemical_formula_sum '[Ti16 P4 N8]'
_cell_volume [334.0868]
_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  0.0000  0.2329  0.6088  1.0
  Ti  Ti1  4  0.0000  0.0749  0.2500  1.0
  Ti  Ti2  4  0.0000  0.5000  0.0000  1.0
  P  P3  4  0.0000  0.3910  0.2500  1.0
  N  N4  8  0.0000  0.1357  0.0627  1.0
]