data_[K4Sc4Cu4Cl20]
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
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4875]
_cell_length_b [11.5086]
_cell_length_c [9.5626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KScCuCl5]
_chemical_formula_sum '[K4 Sc4 Cu4 Cl20]'
_cell_volume [860.8940]
_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  0.3429  0.7500  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.3114  0.2500  1.0
  Cl  Cl3  8  0.1002  0.1990  0.1015  1.0
  Cl  Cl4  8  0.1969  0.4360  0.4267  1.0
  Cl  Cl5  4  0.0000  0.0701  0.7500  1.0
]