data_[Na3Sc3Ga6I18]
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
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0321]
_cell_length_b [8.0321]
_cell_length_c [21.2592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaSc(GaI3)2]
_chemical_formula_sum '[Na3 Sc3 Ga6 I18]'
_cell_volume [1187.7668]
_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  0.1792  1.0
  Sc  Sc1  3  0.0000  0.0000  0.6730  1.0
  Ga  Ga2  3  0.0000  0.0000  0.4837  1.0
  Ga  Ga3  3  0.0000  0.0000  0.9895  1.0
  I  I4  9  0.0161  0.3867  0.4150  1.0
  I  I5  9  0.0517  0.6840  0.2557  1.0
]