data_[Cs8Ba4Tl4Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.9984]
_cell_length_b [20.8918]
_cell_length_c [16.2018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2BaTlBr5]
_chemical_formula_sum '[Cs8 Ba4 Tl4 Br20]'
_cell_volume [1691.8954]
_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  0.0864  0.6623  1.0
  Cs  Cs1  4  0.0000  0.1322  0.2973  1.0
  Ba  Ba2  4  0.0000  0.2247  0.0241  1.0
  Tl  Tl3  4  0.0000  0.4610  0.4544  1.0
  Br  Br4  4  0.0000  0.0757  0.0712  1.0
  Br  Br5  4  0.0000  0.2631  0.6569  1.0
  Br  Br6  4  0.0000  0.3005  0.3982  1.0
  Br  Br7  4  0.0000  0.3767  0.9910  1.0
  Br  Br8  4  0.0000  0.4946  0.7685  1.0
]