data_[Ti12Ni2N6]
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 [P2_1/m]
_cell_length_a [9.0476]
_cell_length_b [3.0080]
_cell_length_c [9.4948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti6NiN3]
_chemical_formula_sum '[Ti12 Ni2 N6]'
_cell_volume [242.4643]
_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  2  0.0668  0.2500  0.7771  1.0
  Ti  Ti1  2  0.1440  0.7500  0.0594  1.0
  Ti  Ti2  2  0.1598  0.7500  0.5620  1.0
  Ti  Ti3  2  0.2316  0.2500  0.3364  1.0
  Ti  Ti4  2  0.3615  0.7500  0.8695  1.0
  Ti  Ti5  2  0.4632  0.2500  0.6269  1.0
  Ni  Ni6  2  0.3721  0.2500  0.1115  1.0
  N  N7  2  0.0378  0.2500  0.1430  1.0
  N  N8  2  0.2704  0.2500  0.7173  1.0
  N  N9  2  0.3518  0.7500  0.4778  1.0
]