data_[Cs1Ti2Tl1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.2459]
_cell_length_b [7.2459]
_cell_length_c [11.1985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CsTi2TlBr8]
_chemical_formula_sum '[Cs1 Ti2 Tl1 Br8]'
_cell_volume [509.1843]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.3333  0.6667  0.7694  1
  Tl  Tl2  1  0.0000  0.0000  0.5000  1
  Br  Br3  6  0.0135  0.3456  0.7044  1
  Br  Br4  2  0.3333  0.6667  0.9857  1
]