data_[Cs8Ba4Tl4I20]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.2987]
_cell_length_b [22.2591]
_cell_length_c [17.3243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2BaTlI5]
_chemical_formula_sum '[Cs8 Ba4 Tl4 I20]'
_cell_volume [2043.3025]
_cell_formula_units_Z [4]
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  0.0000  0.0874  0.6600  1.0
  Cs  Cs1  4  0.0000  0.1317  0.2994  1.0
  Ba  Ba2  4  0.0000  0.2243  0.0255  1.0
  Tl  Tl3  4  0.0000  0.4587  0.4530  1.0
  I  I4  4  0.0000  0.0745  0.0713  1.0
  I  I5  4  0.0000  0.2636  0.6614  1.0
  I  I6  4  0.0000  0.3017  0.3966  1.0
  I  I7  4  0.0000  0.3776  0.9895  1.0
  I  I8  4  0.0000  0.4953  0.7673  1.0
]