data_[Tl10Br12]
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 [8.1422]
_cell_length_b [13.8746]
_cell_length_c [8.0141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl5Br6]
_chemical_formula_sum '[Tl10 Br12]'
_cell_volume [854.6200]
_cell_formula_units_Z [2]
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  0.0000  0.1568  0.5000  1.0
  Tl  Tl1  4  0.0000  0.3291  0.0000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Br  Br3  8  0.2401  0.3287  0.7427  1.0
  Br  Br4  4  0.2340  0.5000  0.2363  1.0
]