data_[Sc4Ti4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [10.5778]
_cell_length_b [3.1426]
_cell_length_c [5.3151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Ti2N3]
_chemical_formula_sum '[Sc4 Ti4 N6]'
_cell_volume [170.5810]
_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
[
  Sc  Sc0  4  0.1192  0.5000  0.8596  1.0
  Ti  Ti1  4  0.1429  0.0000  0.3505  1.0
  N  N2  4  0.2481  0.0000  0.7423  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
]