data_[Ba6Sr6Tl45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1922]
_cell_length_b [11.1922]
_cell_length_c [17.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Sr2Tl15]
_chemical_formula_sum '[Ba6 Sr6 Tl45]'
_cell_volume [1943.3717]
_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  0.3579  1.0
  Sr  Sr1  6  0.0000  0.0000  0.1055  1.0
  Tl  Tl2  18  0.0000  0.2935  0.0000  1.0
  Tl  Tl3  18  0.0099  0.5050  0.1372  1.0
  Tl  Tl4  9  0.0000  0.5000  0.5000  1.0
]