data_[Hf12Zn2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zn  1.6500  1.3500  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.0052]
_cell_length_b [3.1999]
_cell_length_c [10.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf6ZnN3]
_chemical_formula_sum '[Hf12 Zn2 N6]'
_cell_volume [309.0454]
_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  0.0504  0.2500  0.7649  1.0
  Hf  Hf1  2  0.1401  0.7500  0.0471  1.0
  Hf  Hf2  2  0.1554  0.7500  0.5505  1.0
  Hf  Hf3  2  0.2404  0.2500  0.3309  1.0
  Hf  Hf4  2  0.3418  0.7500  0.8594  1.0
  Hf  Hf5  2  0.4551  0.2500  0.6243  1.0
  Zn  Zn6  2  0.3882  0.2500  0.1341  1.0
  N  N7  2  0.0485  0.2500  0.1419  1.0
  N  N8  2  0.2625  0.2500  0.7119  1.0
  N  N9  2  0.3579  0.7500  0.4752  1.0
]