data_[Ba16Tl4Sn2]
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 [C2/m]
_cell_length_a [21.2360]
_cell_length_b [6.0668]
_cell_length_c [8.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Tl2Sn]
_chemical_formula_sum '[Ba16 Tl4 Sn2]'
_cell_volume [1044.4669]
_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  0.0288  0.0000  0.7901  1.0
  Ba  Ba1  4  0.0965  0.5000  0.4400  1.0
  Ba  Ba2  4  0.1664  0.5000  0.9551  1.0
  Ba  Ba3  4  0.2002  0.0000  0.3037  1.0
  Tl  Tl4  4  0.1822  0.0000  0.6938  1.0
  Sn  Sn5  2  0.0000  0.5000  0.0000  1.0
]