data_[Cs4Ba2Tl4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3839]
_cell_length_b [5.1766]
_cell_length_c [8.4312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ba(TlSe2)2]
_chemical_formula_sum '[Cs4 Ba2 Tl4 Se8]'
_cell_volume [722.2758]
_cell_formula_units_Z [2]
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  4  0.1287  0.0000  0.5627  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.1726  0.5000  0.0195  1.0
  Se  Se3  4  0.0265  0.5000  0.7631  1.0
  Se  Se4  4  0.2048  0.0000  0.1733  1.0
]