data_[K2Ba6]
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 [C2/m]
_cell_length_a [15.0681]
_cell_length_b [4.4932]
_cell_length_c [7.9611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KBa3]
_chemical_formula_sum '[K2 Ba6]'
_cell_volume [532.8692]
_cell_formula_units_Z [2]
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  0.0000  0.0000  1.0
  Ba  Ba1  4  0.2490  0.5000  0.2552  1.0
  Ba  Ba2  2  0.0000  0.5000  0.5000  1.0
]