data_[K4Ba4B4O12]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9618]
_cell_length_b [5.9099]
_cell_length_c [6.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KBaBO3]
_chemical_formula_sum '[K4 Ba4 B4 O12]'
_cell_volume [385.9753]
_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  0.0000  0.5000  0.0000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Ba  Ba2  4  0.1704  0.0000  0.2333  1.0
  B  B3  4  0.1652  0.0000  0.7511  1.0
  O  O4  8  0.1095  0.2024  0.8044  1.0
  O  O5  4  0.2237  0.5000  0.3464  1.0
]