data_[Cs3K3Sc6Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5064]
_cell_length_b [7.5064]
_cell_length_c [30.9127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsK(ScBr4)2]
_chemical_formula_sum '[Cs3 K3 Sc6 Br24]'
_cell_volume [1508.4375]
_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
[
  Cs  Cs0  3  -0.0000  0.0000  0.5000  1
  K  K1  3  0.0000  0.0000  0.0000  1
  Sc  Sc2  6  0.0000  0.0000  0.2460  1
  Br  Br3  18  0.0036  0.6287  0.0626  1
  Br  Br4  6  0.0000  0.0000  0.1656  1
]