data_[Na1Li1Hf2B1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1057]
_cell_length_b [5.1057]
_cell_length_c [3.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaLiHf2B]
_chemical_formula_sum '[Na1 Li1 Hf2 B1]'
_cell_volume [92.2921]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Li  Li1  1  0.0000  0.0000  0.5000  1
  Hf  Hf2  2  0.0000  0.5000  0.0000  1
  B  B3  1  0.5000  0.5000  0.5000  1
]