data_[Na2Hf2Ni2Se6]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1337]
_cell_length_b [3.7669]
_cell_length_c [9.2958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaHfNiSe3]
_chemical_formula_sum '[Na2 Hf2 Ni2 Se6]'
_cell_volume [268.9336]
_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  0.2212  0.2500  0.2559  1.0
  Hf  Hf1  2  0.3065  0.7500  0.8270  1.0
  Ni  Ni2  2  0.0900  0.2500  0.5924  1.0
  Se  Se3  2  0.0903  0.2500  0.8543  1.0
  Se  Se4  2  0.2284  0.7500  0.5277  1.0
  Se  Se5  2  0.4433  0.7500  0.1461  1.0
]