data_[Ti4Zn16N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.4914]
_cell_length_b [7.6857]
_cell_length_c [6.6402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti(ZnN)4]
_chemical_formula_sum '[Ti4 Zn16 N16]'
_cell_volume [433.3579]
_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  0.3397  0.7500  1
  Zn  Zn1  8  0.1484  0.2772  0.2500  1
  Zn  Zn2  8  0.1614  0.0000  0.0000  1
  N  N3  8  0.0000  0.2081  0.0005  1
  N  N4  8  0.2022  0.4654  0.7500  1
]