data_[Cs12Tl6Sn6Cl36]
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
  Sn  1.9600  1.4500  0.8300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9322]
_cell_length_b [7.9322]
_cell_length_c [41.7220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2TlSnCl6]
_chemical_formula_sum '[Cs12 Tl6 Sn6 Cl36]'
_cell_volume [2273.4368]
_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  0.1395  1
  Cs  Cs1  6  0.0000  0.0000  0.2763  1
  Tl  Tl2  6  0.0000  0.0000  0.4123  1
  Sn  Sn3  3  -0.0000  -0.0000  0.5000  1
  Sn  Sn4  3  0.0000  0.0000  0.0000  1
  Cl  Cl5  18  0.0023  0.5011  0.8741  1
  Cl  Cl6  18  0.0382  0.5191  0.7010  1
]