data_[Hf2Sc6N8]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3674]
_cell_length_b [8.9894]
_cell_length_c [3.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [HfSc3N4]
_chemical_formula_sum '[Hf2 Sc6 N8]'
_cell_volume [182.1947]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.5000  1
  Sc  Sc1  4  0.2500  0.2500  0.0000  1
  Sc  Sc2  2  0.0000  0.5000  0.5000  1
  N  N3  4  0.0000  0.2472  0.5000  1
  N  N4  4  0.2454  0.0000  0.0000  1
]