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 [Cmcm]
_cell_length_a [5.1680]
_cell_length_b [15.8748]
_cell_length_c [14.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2ScCl5]
_chemical_formula_sum '[K8 Sc4 Cl20]'
_cell_volume [1154.3977]
_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  0.1429  0.5646  1.0
  Sc  Sc1  4  0.0000  0.1533  0.2500  1.0
  Cl  Cl2  8  0.0000  0.0449  0.1265  1.0
  Cl  Cl3  8  0.0000  0.2656  0.1214  1.0
  Cl  Cl4  4  0.0000  0.3340  0.7500  1.0
]