data_[Tl8B4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [9.5235]
_cell_length_b [14.7316]
_cell_length_c [9.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Tl2BBr5]
_chemical_formula_sum '[Tl8 B4 Br20]'
_cell_volume [1283.4731]
_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  0.2500  0.2500  0.2210  1.0
  B  B1  4  0.0000  0.0000  0.9738  1.0
  Br  Br2  8  0.0000  0.2325  0.4717  1.0
  Br  Br3  8  0.1740  0.0000  0.0771  1.0
  Br  Br4  4  0.0000  0.0000  0.7650  1.0
]