data_[K8Sc4Cl20]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2990]
_cell_length_b [7.0926]
_cell_length_c [14.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2ScCl5]
_chemical_formula_sum '[K8 Sc4 Cl20]'
_cell_volume [937.2134]
_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  4  0.0371  0.7500  0.7951  1
  K  K1  4  0.1659  0.2500  0.5846  1
  Sc  Sc2  4  0.1871  0.2500  0.9410  1
  Cl  Cl3  8  0.1540  0.0023  0.3931  1
  Cl  Cl4  4  0.0000  0.0000  0.0000  1
  Cl  Cl5  4  0.0491  0.2500  0.7939  1
  Cl  Cl6  4  0.2255  0.7500  0.6091  1
]