data_[Cs2Ba2Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.6387]
_cell_length_b [7.6101]
_cell_length_c [13.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CsBaSn6]
_chemical_formula_sum '[Cs2 Ba2 Sn12]'
_cell_volume [563.2894]
_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
[
  Cs  Cs0  2  0.0000  0.0000  0.5854  1
  Ba  Ba1  2  0.5000  0.0000  0.9157  1
  Sn  Sn2  4  0.0000  0.1973  0.3203  1
  Sn  Sn3  4  0.5000  0.1972  0.1796  1
  Sn  Sn4  2  0.0000  0.0000  0.1166  1
  Sn  Sn5  2  0.5000  0.0000  0.3826  1
]