data_[Cs2Tl2Br6]
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 [P1]
_cell_length_a [5.2689]
_cell_length_b [9.4027]
_cell_length_c [9.7877]
_cell_angle_alpha [112.2351]
_cell_angle_beta [93.4547]
_cell_angle_gamma [90.3681]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsTlBr3]
_chemical_formula_sum '[Cs2 Tl2 Br6]'
_cell_volume [447.8081]
_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  1  0.5169  0.1704  0.2270  1.0
  Cs  Cs1  1  0.9391  0.5699  0.7799  1.0
  Tl  Tl2  1  0.6804  0.0532  0.7365  1.0
  Tl  Tl3  1  0.9637  0.7213  0.2938  1.0
  Br  Br4  1  0.0450  0.4418  0.3868  1.0
  Br  Br5  1  0.4271  0.7321  0.0932  1.0
  Br  Br6  1  0.4455  0.7869  0.5899  1.0
  Br  Br7  1  0.4909  0.3184  0.8949  1.0
  Br  Br8  1  0.9314  0.1242  0.5407  1.0
  Br  Br9  1  0.9835  0.9928  0.9355  1.0
]