data_[K8Sc8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6615]
_cell_length_b [3.5028]
_cell_length_c [13.9252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSc]
_chemical_formula_sum '[K8 Sc8]'
_cell_volume [666.3752]
_cell_formula_units_Z [8]
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  0.1146  0.7500  0.2922  1
  K  K1  4  0.1616  0.2500  0.5767  1
  Sc  Sc2  4  0.0808  0.2500  0.0378  1
  Sc  Sc3  4  0.1197  0.7500  0.8555  1
]