data_[Ta2Ti10N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2445]
_cell_length_b [9.0984]
_cell_length_c [5.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaTi5N6]
_chemical_formula_sum '[Ta2 Ti10 N12]'
_cell_volume [236.0655]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.0000  0.1695  0.5000  1
  Ti  Ti2  4  0.0000  0.3338  0.0000  1
  Ti  Ti3  2  0.0000  0.5000  0.5000  1
  N  N4  8  0.2483  0.3321  0.7489  1
  N  N5  4  0.2485  0.5000  0.2531  1
]