data_[K8Ba4Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7397]
_cell_length_b [21.8469]
_cell_length_c [15.0234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2BaCuI5]
_chemical_formula_sum '[K8 Ba4 Cu4 I20]'
_cell_volume [1555.6355]
_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  0.1074  0.3504  1.0
  K  K1  4  0.0000  0.1077  0.6872  1.0
  Ba  Ba2  4  0.0000  0.1886  0.0334  1.0
  Cu  Cu3  4  0.0000  0.4410  0.4116  1.0
  I  I4  4  0.0000  0.0331  0.9965  1.0
  I  I5  4  0.0000  0.3018  0.6980  1.0
  I  I6  4  0.0000  0.3220  0.3661  1.0
  I  I7  4  0.0000  0.3461  0.0187  1.0
  I  I8  4  0.0000  0.4979  0.7621  1.0
]