data_[Hf20Cu8N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [16.3857]
_cell_length_b [6.2375]
_cell_length_c [6.0013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Hf5(CuN)2]
_chemical_formula_sum '[Hf20 Cu8 N8]'
_cell_volume [613.3656]
_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  0.0149  0.2477  0.7670  1
  Hf  Hf1  8  0.1417  0.5607  0.5278  1
  Hf  Hf2  4  0.2500  0.0995  0.5869  1
  Cu  Cu3  8  0.1027  0.5208  0.0134  1
  N  N4  4  0.0000  0.0000  0.0189  1
  N  N5  4  0.2500  0.0929  0.9417  1
]