data_[Na2Hf12N12Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hf  1.3000  1.5500  0.8500
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2652]
_cell_length_b [10.8521]
_cell_length_c [10.4274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaHf6(NCl)6]
_chemical_formula_sum '[Na2 Hf12 N12 Cl12]'
_cell_volume [694.5850]
_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
[
  Na  Na0  2  0.0000  0.0000  0.0000  1.0
  Hf  Hf1  8  0.2075  0.3336  0.6217  1.0
  Hf  Hf2  4  0.2068  0.0000  0.6222  1.0
  N  N3  8  0.1374  0.3333  0.4125  1.0
  N  N4  4  0.1379  0.0000  0.4136  1.0
  Cl  Cl5  8  0.1021  0.8346  0.8099  1.0
  Cl  Cl6  4  0.1058  0.5000  0.8099  1.0
]