data_[K8Ba4]
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 [17.6619]
_cell_length_b [4.4692]
_cell_length_c [11.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K2Ba]
_chemical_formula_sum '[K8 Ba4]'
_cell_volume [841.2933]
_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  0.0543  0.0000  0.6140  1.0
  K  K1  2  0.2269  0.5000  0.9505  1.0
  K  K2  2  0.3295  0.0000  0.6632  1.0
  K  K3  2  0.3913  0.0000  0.2796  1.0
  Ba  Ba4  2  0.0032  0.0000  0.0031  1.0
  Ba  Ba5  2  0.1615  0.5000  0.3230  1.0
]