data_[Na6In2I8]
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 [Pmmn]
_cell_length_a [6.7098]
_cell_length_b [11.1328]
_cell_length_c [9.7683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Na3InI4]
_chemical_formula_sum '[Na6 In2 I8]'
_cell_volume [729.6793]
_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  0.2518  0.6651  1.0
  Na  Na1  2  0.0000  0.5000  0.1698  1.0
  In  In2  2  0.0000  0.0000  0.1647  1.0
  I  I3  4  0.0000  0.2639  0.3439  1.0
  I  I4  2  0.0000  0.0000  0.8133  1.0
  I  I5  2  0.0000  0.5000  0.8388  1.0
]