data_[Hf24Zr12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.7383]
_cell_length_b [16.7437]
_cell_length_c [5.1284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hf6Zr3N]
_chemical_formula_sum '[Hf24 Zr12 N4]'
_cell_volume [836.2146]
_cell_formula_units_Z [4]
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  8  0.1646  0.2214  0.1706  1
  Hf  Hf1  8  0.1656  0.4441  0.6753  1
  Hf  Hf2  4  0.0000  0.0580  0.1693  1
  Hf  Hf3  4  0.0000  0.2760  0.6747  1
  Zr  Zr4  8  0.1651  0.1105  0.6732  1
  Zr  Zr5  4  0.0000  0.3909  0.1766  1
  N  N6  4  0.0000  0.1680  0.9266  1
]