data_[Tl24Br32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.4021]
_cell_length_b [13.4021]
_cell_length_c [13.4021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tl3Br4]
_chemical_formula_sum '[Tl24 Br32]'
_cell_volume [2407.2158]
_cell_formula_units_Z [8]
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  16  0.1250  0.1250  0.6250  1.0
  Tl  Tl1  8  0.0000  0.0000  0.0000  1.0
  Br  Br2  32  0.1243  0.1243  0.3757  1.0
]