data_[Hf6B2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8349]
_cell_length_b [3.4888]
_cell_length_c [8.4421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf3BN]
_chemical_formula_sum '[Hf6 B2 N2]'
_cell_volume [168.1161]
_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  0.0533  0.2500  0.6562  1
  Hf  Hf1  2  0.2354  0.2500  0.0257  1
  Hf  Hf2  2  0.4529  0.7500  0.3372  1
  B  B3  2  0.2719  0.7500  0.5647  1
  N  N4  2  0.1178  0.7500  0.1341  1
]