data_[Tl4Cd6Br16]
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 [C2/m]
_cell_length_a [16.1344]
_cell_length_b [8.3364]
_cell_length_c [7.2732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cd3Br8]
_chemical_formula_sum '[Tl4 Cd6 Br16]'
_cell_volume [932.0256]
_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  0.2336  0.5000  0.6659  1.0
  Cd  Cd1  4  0.0000  0.2582  0.0000  1.0
  Cd  Cd2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.1004  0.2330  0.3919  1.0
  Br  Br4  4  0.1007  0.0000  0.9028  1.0
  Br  Br5  4  0.1103  0.5000  0.9527  1.0
]