data_[Ba6Tl16Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0798]
_cell_length_b [12.3802]
_cell_length_c [15.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Tl8Sn3]
_chemical_formula_sum '[Ba6 Tl16 Sn6]'
_cell_volume [946.9228]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.1859  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  8  0.0000  0.2845  0.3568  1.0
  Tl  Tl3  8  0.0000  0.3727  0.1549  1.0
  Sn  Sn4  4  0.0000  0.1942  0.0000  1.0
  Sn  Sn5  2  0.0000  0.5000  0.5000  1.0
]