data_[Na2Hf4B4]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2853]
_cell_length_b [7.2853]
_cell_length_c [2.8332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Na(HfB)2]
_chemical_formula_sum '[Na2 Hf4 B4]'
_cell_volume [150.3762]
_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
  Hf  Hf1  4  0.1407  0.3593  0.0000  1
  B  B2  4  0.1621  0.6621  0.5000  1
]