data_[Hf1Sc1Nb2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.4514]
_cell_length_b [3.1618]
_cell_length_c [5.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfSc(NbN2)2]
_chemical_formula_sum '[Hf1 Sc1 Nb2 N4]'
_cell_volume [89.8058]
_cell_formula_units_Z [1]
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
[
  Hf  Hf0  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  1  0.5000  0.5000  0.0000  1.0
  Nb  Nb2  1  0.0000  0.5000  0.5000  1.0
  Nb  Nb3  1  0.5000  0.0000  0.5000  1.0
  N  N4  2  0.2469  0.5000  0.2418  1.0
  N  N5  2  0.2511  0.0000  0.7562  1.0
]