data_[Hf12Fe2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8013]
_cell_length_b [3.2002]
_cell_length_c [10.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf6FeN3]
_chemical_formula_sum '[Hf12 Fe2 N6]'
_cell_volume [297.2879]
_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  2  0.0638  0.2500  0.7721  1.0
  Hf  Hf1  2  0.1499  0.7500  0.0534  1.0
  Hf  Hf2  2  0.1558  0.7500  0.5528  1.0
  Hf  Hf3  2  0.2413  0.2500  0.3294  1.0
  Hf  Hf4  2  0.3677  0.7500  0.8744  1.0
  Hf  Hf5  2  0.4637  0.2500  0.6378  1.0
  Fe  Fe6  2  0.3772  0.2500  0.1251  1.0
  N  N7  2  0.0411  0.2500  0.1418  1.0
  N  N8  2  0.2716  0.2500  0.7162  1.0
  N  N9  2  0.3595  0.7500  0.4813  1.0
]