data_[Cs12Tl6W6Br36]
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
  W  2.3600  1.3500  0.7667
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9012]
_cell_length_b [7.9012]
_cell_length_c [46.4247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2TlWBr6]
_chemical_formula_sum '[Cs12 Tl6 W6 Br36]'
_cell_volume [2509.9523]
_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  0.1357  1.0
  Cs  Cs1  6  0.0000  0.0000  0.3056  1.0
  Tl  Tl2  6  0.0000  0.0000  0.4149  1.0
  W  W3  3  -0.0000  -0.0000  0.5000  1.0
  W  W4  3  0.0000  0.0000  0.0000  1.0
  Br  Br5  18  0.0195  0.5098  0.1342  1.0
  Br  Br6  18  0.0236  0.5118  0.6997  1.0
]