data_[Na6Zr4Fe2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6915]
_cell_length_b [11.6046]
_cell_length_c [7.3814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Zr2FeSe6]
_chemical_formula_sum '[Na6 Zr4 Fe2 Se12]'
_cell_volume [545.5187]
_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  0.1692  0.5000  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr2  4  0.0000  0.3341  0.0000  1.0
  Fe  Fe3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2366  0.8361  0.2187  1.0
  Se  Se5  4  0.2455  0.5000  0.2202  1.0
]