data_[Ba4Na6Nb2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7112]
_cell_length_b [13.4915]
_cell_length_c [7.3092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Na3NbSe6]
_chemical_formula_sum '[Ba4 Na6 Nb2 Se12]'
_cell_volume [712.1369]
_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
[
  Ba  Ba0  4  0.0000  0.3307  0.0000  1.0
  Na  Na1  4  0.0000  0.1525  0.5000  1.0
  Na  Na2  2  0.0000  0.5000  0.5000  1.0
  Nb  Nb3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2157  0.1383  0.2356  1.0
  Se  Se5  4  0.2074  0.0000  0.7804  1.0
]