data_[K8Ba4As20]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.9192]
_cell_length_b [10.8247]
_cell_length_c [11.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2BaAs5]
_chemical_formula_sum '[K8 Ba4 As20]'
_cell_volume [1014.0126]
_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  0.1450  0.2309  1.0
  K  K1  4  0.0000  0.2322  0.8514  1.0
  Ba  Ba2  4  0.0000  0.3953  0.5256  1.0
  As  As3  8  0.1555  0.4570  0.2554  1.0
  As  As4  8  0.2408  0.3427  0.0828  1.0
  As  As5  4  0.0000  0.0588  0.5104  1.0
]