data_[Cs1Tl1Br2]
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 [Pm]
_cell_length_a [5.0846]
_cell_length_b [5.0113]
_cell_length_c [7.1669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CsTlBr2]
_chemical_formula_sum '[Cs1 Tl1 Br2]'
_cell_volume [182.6108]
_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  0.9457  0.5000  0.0545  1.0
  Tl  Tl1  1  0.4419  0.0000  0.5418  1.0
  Br  Br2  1  0.0217  0.5000  0.5549  1.0
  Br  Br3  1  0.4464  0.0000  0.1014  1.0
]