data_[Cs6Tl4Br12]
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 [I4/mmm]
_cell_length_a [6.0204]
_cell_length_b [6.0204]
_cell_length_c [28.3111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs3(TlBr3)2]
_chemical_formula_sum '[Cs6 Tl4 Br12]'
_cell_volume [1026.1332]
_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  0.0000  0.0000  0.1746  1.0
  Cs  Cs1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.0000  0.4041  1.0
  Br  Br3  8  0.0000  0.5000  0.0827  1.0
  Br  Br4  4  0.0000  0.0000  0.3010  1.0
]