data_[Ti12Ni4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Amm2]
_cell_length_a [2.9411]
_cell_length_b [12.7603]
_cell_length_c [6.6997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti6Ni2N]
_chemical_formula_sum '[Ti12 Ni4 N2]'
_cell_volume [251.4300]
_cell_formula_units_Z [2]
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  0.1138  0.9037  1
  Ti  Ti1  4  0.5000  0.2312  0.2054  1
  Ti  Ti2  2  0.0000  0.0000  0.2339  1
  Ti  Ti3  2  0.5000  0.0000  0.6214  1
  Ni  Ni4  4  0.0000  0.1566  0.4836  1
  N  N5  2  0.5000  0.0000  0.9593  1
]