data_[Ba3Tl9Sn24]
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 [R3m]
_cell_length_a [6.3374]
_cell_length_b [6.3374]
_cell_length_c [32.3142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaTl3Sn8]
_chemical_formula_sum '[Ba3 Tl9 Sn24]'
_cell_volume [1123.9380]
_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  3  0.0000  0.0000  0.8748  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0036  1.0
  Tl  Tl2  3  0.0000  0.0000  0.3752  1.0
  Tl  Tl3  3  0.0000  0.0000  0.4955  1.0
  Sn  Sn4  9  0.0059  0.5030  0.9386  1.0
  Sn  Sn5  9  0.1667  0.3335  0.7697  1.0
  Sn  Sn6  3  0.0000  0.0000  0.1876  1.0
  Sn  Sn7  3  0.0000  0.0000  0.6884  1.0
]