data_[Na6Hf2Zr4Se12]
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
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6264]
_cell_length_b [11.4779]
_cell_length_c [7.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Hf(ZrSe3)2]
_chemical_formula_sum '[Na6 Hf2 Zr4 Se12]'
_cell_volume [548.4480]
_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  4  0.0000  0.1684  0.5000  1
  Na  Na1  2  0.0000  0.5000  0.5000  1
  Hf  Hf2  2  0.0000  0.0000  0.0000  1
  Zr  Zr3  4  0.0000  0.3338  0.0000  1
  Se  Se4  8  0.2394  0.1643  0.2258  1
  Se  Se5  4  0.2472  0.5000  0.2263  1
]