data_[Hf36Zr3N21]
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 [R-3]
_cell_length_a [11.5503]
_cell_length_b [11.5503]
_cell_length_c [7.9385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf12ZrN7]
_chemical_formula_sum '[Hf36 Zr3 N21]'
_cell_volume [917.1936]
_cell_formula_units_Z [3]
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  18  0.0270  0.4383  0.6625  1.0
  Hf  Hf1  18  0.0525  0.8781  0.3304  1.0
  Zr  Zr2  3  0.0000  0.0000  0.0000  1.0
  N  N3  18  0.0522  0.8711  0.8308  1.0
  N  N4  3  0.0000  0.0000  0.5000  1.0
]