data_[Tl12Zn4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9824]
_cell_length_b [15.4685]
_cell_length_c [7.3179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3ZnBr6]
_chemical_formula_sum '[Tl12 Zn4 Br24]'
_cell_volume [1469.5702]
_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  8  0.1783  0.1024  0.0168  1.0
  Tl  Tl1  4  0.0000  0.4251  0.1353  1.0
  Zn  Zn2  4  0.0000  0.2043  0.4521  1.0
  Br  Br3  8  0.1455  0.2774  0.2959  1.0
  Br  Br4  8  0.1575  0.4558  0.8392  1.0
  Br  Br5  4  0.0000  0.0547  0.3454  1.0
  Br  Br6  4  0.0000  0.2164  0.7780  1.0
]