data_[K4Sc4Cl16]
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 [C2/c]
_cell_length_a [9.5013]
_cell_length_b [14.9030]
_cell_length_c [6.3732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KScCl4]
_chemical_formula_sum '[K4 Sc4 Cl16]'
_cell_volume [747.2886]
_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  0.0000  0.3358  0.7500  1
  Sc  Sc1  4  0.0000  0.0763  0.2500  1
  Cl  Cl2  8  0.1627  0.1888  0.2055  1
  Cl  Cl3  8  0.1893  0.0472  0.7205  1
]