data_[Hf1Zr3N4]
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 [P3m1]
_cell_length_a [3.2059]
_cell_length_b [3.2059]
_cell_length_c [11.0072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [HfZr3N4]
_chemical_formula_sum '[Hf1 Zr3 N4]'
_cell_volume [97.9732]
_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  0.1174  1
  Zr  Zr1  1  0.0000  0.0000  0.3824  1
  Zr  Zr2  1  0.3333  0.6667  0.6168  1
  Zr  Zr3  1  0.3333  0.6667  0.8834  1
  N  N4  1  0.0000  0.0000  0.7501  1
  N  N5  1  0.3333  0.6667  0.2432  1
  N  N6  1  0.6667  0.3333  0.0072  1
  N  N7  1  0.6667  0.3333  0.4997  1
]