data_[Cs6Tl6In45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1866]
_cell_length_b [11.1866]
_cell_length_c [16.3436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Tl2In15]
_chemical_formula_sum '[Cs6 Tl6 In45]'
_cell_volume [1771.2389]
_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
[
  Cs  Cs0  6  0.0000  0.0000  0.3401  1
  Tl  Tl1  6  0.0000  0.0000  0.1016  1
  In  In2  18  0.0000  0.2922  0.0000  1
  In  In3  18  0.0051  0.5026  0.1487  1
  In  In4  9  0.0000  0.5000  0.5000  1
]