data_[Cs12Tl36Ga6Sn6]
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
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9110]
_cell_length_b [7.9110]
_cell_length_c [42.8224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Tl6GaSn]
_chemical_formula_sum '[Cs12 Tl36 Ga6 Sn6]'
_cell_volume [2320.9612]
_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  0.1037  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2758  1.0
  Tl  Tl2  18  0.0445  0.5222  0.8633  1.0
  Tl  Tl3  18  0.0569  0.5284  0.3064  1.0
  Ga  Ga4  3  -0.0000  -0.0000  0.5000  1.0
  Ga  Ga5  3  0.0000  0.0000  0.0000  1.0
  Sn  Sn6  6  0.0000  0.0000  0.4248  1.0
]