data_[Na6Li3Sc3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8069]
_cell_length_b [7.8069]
_cell_length_c [20.6698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2LiScI6]
_chemical_formula_sum '[Na6 Li3 Sc3 I18]'
_cell_volume [1091.0101]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0157  1.0
  Na  Na1  3  0.0000  0.0000  0.5233  1.0
  Li  Li2  3  0.0000  0.0000  0.8151  1.0
  Sc  Sc3  3  0.0000  0.0000  0.3265  1.0
  I  I4  9  0.0162  0.6351  0.0782  1.0
  I  I5  9  0.0496  0.3409  0.9140  1.0
]