data_[Na6In2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7818]
_cell_length_b [8.3364]
_cell_length_c [13.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3InI6]
_chemical_formula_sum '[Na6 In2 I12]'
_cell_volume [759.4056]
_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  0.3007  0.1004  0.7600  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0857  0.0545  0.2339  1.0
  I  I4  4  0.2431  0.6966  0.0765  1.0
  I  I5  4  0.3781  0.1775  0.0694  1.0
]