data_[Hf4Sc6Ta2N12]
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
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5057]
_cell_length_b [9.5327]
_cell_length_c [5.5232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Sc3TaN6]
_chemical_formula_sum '[Hf4 Sc6 Ta2 N12]'
_cell_volume [273.5117]
_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  4  0.0000  0.3330  0.0000  1.0
  Sc  Sc1  4  0.0000  0.1666  0.5000  1.0
  Sc  Sc2  2  0.0000  0.5000  0.5000  1.0
  Ta  Ta3  2  0.0000  0.0000  0.0000  1.0
  N  N4  8  0.2473  0.1660  0.2437  1.0
  N  N5  4  0.2496  0.5000  0.2457  1.0
]