data_[Ba6In6Sn45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1266]
_cell_length_b [11.1266]
_cell_length_c [16.3072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2In2Sn15]
_chemical_formula_sum '[Ba6 In6 Sn45]'
_cell_volume [1748.3833]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.3359  1
  In  In1  6  0.0000  0.0000  0.0963  1
  Sn  Sn2  18  0.0000  0.2959  0.0000  1
  Sn  Sn3  18  0.0024  0.5012  0.1479  1
  Sn  Sn4  9  0.0000  0.5000  0.5000  1
]