data_[Na2Hf1Sc1Se4]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7251]
_cell_length_b [3.8685]
_cell_length_c [7.4056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2HfScSe4]
_chemical_formula_sum '[Na2 Hf1 Sc1 Se4]'
_cell_volume [183.7189]
_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  0.5000  0.5000  0.0000  1
  Sc  Sc3  1  0.0000  0.0000  0.0000  1
  Se  Se4  2  0.2434  0.5000  0.2213  1
  Se  Se5  2  0.2619  0.0000  0.7782  1
]