data_[Cs12Tl36In6Ga6]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8362]
_cell_length_b [7.8362]
_cell_length_c [43.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Tl6InGa]
_chemical_formula_sum '[Cs12 Tl36 In6 Ga6]'
_cell_volume [2298.1833]
_cell_formula_units_Z [6]
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  0.1035  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2759  1.0
  Tl  Tl2  18  0.0472  0.5236  0.8626  1.0
  Tl  Tl3  18  0.0557  0.5278  0.3061  1.0
  In  In4  6  0.0000  0.0000  0.4250  1.0
  Ga  Ga5  3  -0.0000  -0.0000  0.5000  1.0
  Ga  Ga6  3  0.0000  0.0000  0.0000  1.0
]