data_[Tl12Br12]
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 [Cmcm]
_cell_length_a [20.9106]
_cell_length_b [36.2183]
_cell_length_c [4.3812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlBr]
_chemical_formula_sum '[Tl12 Br12]'
_cell_volume [3318.0676]
_cell_formula_units_Z [12]
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  0.1425  0.1409  0.2500  1
  Tl  Tl1  4  0.0000  0.0693  0.2500  1
  Br  Br2  8  0.1189  0.0827  0.7500  1
  Br  Br3  4  0.0000  0.1546  0.2500  1
]