data_[Tl20Se8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [17.9033]
_cell_length_b [8.4982]
_cell_length_c [9.0628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Tl5(SeBr)2]
_chemical_formula_sum '[Tl20 Se8 Br8]'
_cell_volume [1378.8796]
_cell_formula_units_Z [4]
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
[
  Tl  Tl0  8  0.0665  0.7205  0.7215  1
  Tl  Tl1  8  0.1482  0.1075  0.8940  1
  Tl  Tl2  4  0.2500  0.6194  0.9352  1
  Se  Se3  4  0.0000  0.0000  0.9965  1
  Se  Se4  4  0.2500  0.6253  0.6267  1
  Br  Br5  8  0.1094  0.0501  0.5233  1
]