data_[Tl4Br8]
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 [C2/m]
_cell_length_a [12.3532]
_cell_length_b [4.6170]
_cell_length_c [9.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlBr2]
_chemical_formula_sum '[Tl4 Br8]'
_cell_volume [517.7599]
_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  4  0.0934  0.5000  0.8600  1
  Br  Br1  4  0.0462  0.0000  0.3927  1
  Br  Br2  4  0.1467  0.0000  0.1237  1
]