data_[Cs4Tl8Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7419]
_cell_length_b [14.6649]
_cell_length_c [15.9909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs(TlBr2)2]
_chemical_formula_sum '[Cs4 Tl8 Br16]'
_cell_volume [1112.0019]
_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  0.3879  0.2500  1
  Tl  Tl1  8  0.0000  0.1292  0.0659  1
  Br  Br2  8  0.0000  0.2276  0.6058  1
  Br  Br3  4  0.0000  0.0819  0.2500  1
  Br  Br4  4  0.0000  0.5000  0.0000  1
]