data_[Tl6Br6]
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 [Pba2]
_cell_length_a [8.3048]
_cell_length_b [8.3222]
_cell_length_c [20.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [TlBr]
_chemical_formula_sum '[Tl6 Br6]'
_cell_volume [1401.5662]
_cell_formula_units_Z [6]
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  0.1486  0.6601  0.5641  1
  Tl  Tl1  2  0.0000  0.5000  0.3523  1
  Br  Br2  4  0.1700  0.3221  0.4534  1
  Br  Br3  2  0.0000  0.0000  0.6126  1
]