data_[Zr16Ti8Ni12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5754]
_cell_length_b [5.4976]
_cell_length_c [12.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4Ti2(NiN)3]
_chemical_formula_sum '[Zr16 Ti8 Ni12 N12]'
_cell_volume [661.9212]
_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
[
  Zr  Zr0  8  0.1201  0.0782  0.6098  1
  Zr  Zr1  8  0.2099  0.0870  0.8903  1
  Ti  Ti2  8  0.0600  0.4127  0.4202  1
  Ni  Ni3  8  0.1300  0.7130  0.7501  1
  Ni  Ni4  4  0.0000  0.3255  0.7500  1
  N  N5  8  0.0817  0.2559  1.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]