data_[Ti4Zn4N8]
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 [Pna2_1]
_cell_length_a [5.7001]
_cell_length_b [6.5819]
_cell_length_c [5.2481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TiZnN2]
_chemical_formula_sum '[Ti4 Zn4 N8]'
_cell_volume [196.8968]
_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  0.0830  0.3743  0.9962  1.0
  Zn  Zn1  4  0.0873  0.8761  0.9971  1.0
  N  N2  4  0.0699  0.3860  0.3652  1.0
  N  N3  4  0.0903  0.8643  0.3916  1.0
]