data_[Hf24Se4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.9183]
_cell_length_b [10.9183]
_cell_length_c [5.1172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Hf6SeN2]
_chemical_formula_sum '[Hf24 Se4 N8]'
_cell_volume [610.0097]
_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  16  0.0978  0.2019  0.5000  1
  Hf  Hf1  8  0.1043  0.3957  0.0000  1
  Se  Se2  4  0.0000  0.0000  0.2500  1
  N  N3  8  0.0983  0.4017  0.5000  1
]