data_[K6Ba3Sn27]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6070]
_cell_length_b [6.6070]
_cell_length_c [30.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2BaSn9]
_chemical_formula_sum '[K6 Ba3 Sn27]'
_cell_volume [1165.5955]
_cell_formula_units_Z [3]
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  0.0000  0.1427  1
  Ba  Ba1  3  0.0000  0.0000  0.0000  1
  Sn  Sn2  18  0.0122  0.5061  0.9164  1
  Sn  Sn3  6  0.0000  0.0000  0.3405  1
  Sn  Sn4  3  -0.0000  -0.0000  0.5000  1
]