data_[Cs1Tl1Pb2Br8]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9077]
_cell_length_b [7.6176]
_cell_length_c [10.0703]
_cell_angle_alpha [74.8685]
_cell_angle_beta [79.6830]
_cell_angle_gamma [78.2980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsTl(PbBr4)2]
_chemical_formula_sum '[Cs1 Tl1 Pb2 Br8]'
_cell_volume [496.4185]
_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
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.4462  0.4434  0.7353  1.0
  Br  Br3  2  0.1384  0.6961  0.2404  1.0
  Br  Br4  2  0.2625  0.8296  0.8107  1.0
  Br  Br5  2  0.2733  0.2050  0.0149  1.0
  Br  Br6  2  0.4298  0.2603  0.5185  1.0
]