data_[Na2Sc2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1623]
_cell_length_b [4.2580]
_cell_length_c [10.5314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaScI3]
_chemical_formula_sum '[Na2 Sc2 I6]'
_cell_volume [355.7186]
_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  0.2103  0.2500  0.4658  1.0
  Sc  Sc1  2  0.3827  0.2500  0.8650  1.0
  I  I2  2  0.0257  0.2500  0.6958  1.0
  I  I3  2  0.2580  0.7500  0.0131  1.0
  I  I4  2  0.4599  0.7500  0.6755  1.0
]