data_[Hf20Zr4N12]
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 [C2/m]
_cell_length_a [10.0367]
_cell_length_b [7.5531]
_cell_length_c [8.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf5ZrN3]
_chemical_formula_sum '[Hf20 Zr4 N12]'
_cell_volume [563.7941]
_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  0.1661  0.2042  0.6674  1
  Hf  Hf1  4  0.0000  0.2956  0.0000  1
  Hf  Hf2  4  0.0683  0.5000  0.3633  1
  Hf  Hf3  4  0.2350  0.0000  0.0307  1
  Zr  Zr4  4  0.0997  0.0000  0.3043  1
  N  N5  4  0.1630  0.5000  0.6662  1
  N  N6  4  0.1671  0.5000  0.1665  1
  N  N7  2  0.0000  0.0000  0.0000  1
  N  N8  2  0.0000  0.0000  0.5000  1
]