data_[K10Ba6]
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 [P6_3/mcm]
_cell_length_a [12.7791]
_cell_length_b [12.7791]
_cell_length_c [8.1353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [K5Ba3]
_chemical_formula_sum '[K10 Ba6]'
_cell_volume [1150.5462]
_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  6  0.0000  0.2277  0.2500  1
  K  K1  4  0.3333  0.6667  0.0000  1
  Ba  Ba2  6  0.0000  0.4076  0.7500  1
]