data_[K4Ba8]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.1101]
_cell_length_b [4.4846]
_cell_length_c [10.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KBa2]
_chemical_formula_sum '[K4 Ba8]'
_cell_volume [807.0440]
_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  2  0.0598  0.0000  0.6162  1.0
  K  K1  2  0.2211  0.5000  0.9427  1.0
  Ba  Ba2  2  0.1653  0.5000  0.3297  1.0
  Ba  Ba3  2  0.3352  0.0000  0.6589  1.0
  Ba  Ba4  2  0.3896  0.0000  0.2824  1.0
  Ba  Ba5  2  0.4956  0.5000  0.0034  1.0
]