data_[Na3Sc3In6Br18]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8191]
_cell_length_b [7.8191]
_cell_length_c [19.1915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaSc(InBr3)2]
_chemical_formula_sum '[Na3 Sc3 In6 Br18]'
_cell_volume [1016.1514]
_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  0.8164  1.0
  Sc  Sc1  3  0.0000  0.0000  0.3212  1.0
  In  In2  3  0.0000  0.0000  0.0331  1.0
  In  In3  3  0.0000  0.0000  0.5364  1.0
  Br  Br4  9  0.0312  0.5994  0.0726  1.0
  Br  Br5  9  0.0978  0.3502  0.9117  1.0
]