data_[Na3Sc3In6I18]
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
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3469]
_cell_length_b [8.3469]
_cell_length_c [20.9645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaSc(InI3)2]
_chemical_formula_sum '[Na3 Sc3 In6 I18]'
_cell_volume [1264.9276]
_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  0.8184  1.0
  Sc  Sc1  3  0.0000  0.0000  0.3246  1.0
  In  In2  3  0.0000  0.0000  0.0213  1.0
  In  In3  3  0.0000  0.0000  0.5294  1.0
  I  I4  9  0.0314  0.6189  0.0751  1.0
  I  I5  9  0.0824  0.3511  0.9140  1.0
]