data_[K8Sc4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmcm]
_cell_length_a [5.5071]
_cell_length_b [16.6990]
_cell_length_c [14.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2ScBr5]
_chemical_formula_sum '[K8 Sc4 Br20]'
_cell_volume [1360.1310]
_cell_formula_units_Z [4]
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
[
  K  K0  8  0.0000  0.1448  0.5642  1.0
  Sc  Sc1  4  0.0000  0.1536  0.2500  1.0
  Br  Br2  8  0.0000  0.0441  0.1250  1.0
  Br  Br3  8  0.0000  0.2682  0.1202  1.0
  Br  Br4  4  0.0000  0.3326  0.7500  1.0
]