data_[Ti12Si4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.3876]
_cell_length_b [5.3876]
_cell_length_c [10.5228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ti6Si2N]
_chemical_formula_sum '[Ti12 Si4 N2]'
_cell_volume [305.4323]
_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  8  0.1879  0.8121  0.1411  1
  Ti  Ti1  4  0.2229  0.7771  0.5000  1
  Si  Si2  4  0.0000  0.0000  0.3304  1
  N  N3  2  0.0000  0.0000  0.0000  1
]