data_[Tl12Cd4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9214]
_cell_length_b [15.6877]
_cell_length_c [7.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3CdBr6]
_chemical_formula_sum '[Tl12 Cd4 Br24]'
_cell_volume [1516.7429]
_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  0.1797  0.1010  0.4780  1.0
  Tl  Tl1  4  0.0000  0.4247  0.3729  1.0
  Cd  Cd2  4  0.0000  0.2060  0.0377  1.0
  Br  Br3  8  0.1525  0.2828  0.2190  1.0
  Br  Br4  8  0.1564  0.4580  0.6645  1.0
  Br  Br5  4  0.0000  0.0476  0.1574  1.0
  Br  Br6  4  0.0000  0.2187  0.6943  1.0
]