data_[Na2In10I12]
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 [C2/m]
_cell_length_a [8.5249]
_cell_length_b [14.6808]
_cell_length_c [8.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaIn5I6]
_chemical_formula_sum '[Na2 In10 I12]'
_cell_volume [1004.1070]
_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
  In  In1  4  0.0000  0.1671  0.5000  1
  In  In2  4  0.0000  0.3331  0.0000  1
  In  In3  2  0.0000  0.5000  0.5000  1
  I  I4  8  0.2371  0.1586  0.2375  1
  I  I5  4  0.2354  0.0000  0.7510  1
]