data_[Ba1Na1Hf1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2925]
_cell_length_b [5.2925]
_cell_length_c [5.1812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaNaHfSe2]
_chemical_formula_sum '[Ba1 Na1 Hf1 Se2]'
_cell_volume [145.1261]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1
  Na  Na1  1  0.0000  0.0000  0.0000  1
  Hf  Hf2  1  0.5000  0.5000  0.5000  1
  Se  Se3  2  0.0000  0.5000  0.0000  1
]