data_[Na2Hf1Ti1Se4]
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
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6071]
_cell_length_b [3.8099]
_cell_length_c [7.4132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2HfTiSe4]
_chemical_formula_sum '[Na2 Hf1 Ti1 Se4]'
_cell_volume [178.2208]
_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  0.5000  0.5000  1
  Na  Na1  1  0.5000  0.0000  0.5000  1
  Hf  Hf2  1  0.0000  0.0000  0.0000  1
  Ti  Ti3  1  0.5000  0.5000  0.0000  1
  Se  Se4  2  0.2431  0.5000  0.2200  1
  Se  Se5  2  0.2642  0.0000  0.7836  1
]