data_[Na2Nb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6644]
_cell_length_b [12.9765]
_cell_length_c [7.4654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaNbI6]
_chemical_formula_sum '[Na2 Nb2 I12]'
_cell_volume [700.1887]
_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  0.0000  0.0000  0.0000  1.0
  Nb  Nb1  2  0.0000  0.5000  0.5000  1.0
  I  I2  8  0.2153  0.3448  0.7296  1.0
  I  I3  4  0.2290  0.5000  0.2824  1.0
]