data_[Cs1Hf1Tl2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1378]
_cell_length_b [7.5863]
_cell_length_c [9.9093]
_cell_angle_alpha [89.4772]
_cell_angle_beta [72.1558]
_cell_angle_gamma [89.1349]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsHf(TlBr4)2]
_chemical_formula_sum '[Cs1 Hf1 Tl2 Br8]'
_cell_volume [439.1616]
_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  0.5000  1.0
  Hf  Hf1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.3195  0.4865  0.8128  1.0
  Br  Br3  2  0.1707  0.2412  0.1250  1.0
  Br  Br4  2  0.1873  0.7494  0.1135  1.0
  Br  Br5  2  0.2462  0.4998  0.4978  1.0
  Br  Br6  2  0.3544  0.0118  0.7692  1.0
]