data_[Tl4Br4]
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 [P2/m]
_cell_length_a [18.2846]
_cell_length_b [4.2290]
_cell_length_c [18.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TlBr]
_chemical_formula_sum '[Tl4 Br4]'
_cell_volume [1224.4599]
_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  2  0.3091  0.5000  0.4746  1
  Tl  Tl1  2  0.4189  0.5000  0.2941  1
  Br  Br2  2  0.3273  0.0000  0.3532  1
  Br  Br3  2  0.4301  0.0000  0.6147  1
]