data_[Na2In2I6]
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 [P1]
_cell_length_a [4.7761]
_cell_length_b [8.6647]
_cell_length_c [11.3156]
_cell_angle_alpha [69.8039]
_cell_angle_beta [85.1131]
_cell_angle_gamma [76.8841]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaInI3]
_chemical_formula_sum '[Na2 In2 I6]'
_cell_volume [428.0122]
_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  1  0.6120  0.7597  0.2707  1
  Na  Na1  1  0.7034  0.2635  0.5485  1
  In  In2  1  0.7611  0.2505  0.0600  1
  In  In3  1  0.9012  0.7015  0.7083  1
  I  I4  1  0.1287  0.9526  0.0512  1
  I  I5  1  0.1397  0.5604  0.4523  1
  I  I6  1  0.2775  0.9994  0.6441  1
  I  I7  1  0.4993  0.3545  0.8236  1
  I  I8  1  0.5025  0.1334  0.2942  1
  I  I9  1  0.8980  0.5463  0.0582  1
]