data_[Tl4Cd4Hg4Br20]
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
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4028]
_cell_length_b [12.7827]
_cell_length_c [10.2393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlCdHgBr5]
_chemical_formula_sum '[Tl4 Cd4 Hg4 Br20]'
_cell_volume [1136.3923]
_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  4  0.0000  0.3382  0.2500  1
  Cd  Cd1  4  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.0000  0.3197  0.7500  1
  Br  Br3  8  0.1162  0.2050  0.5967  1
  Br  Br4  8  0.1890  0.4457  0.9529  1
  Br  Br5  4  0.0000  0.0782  0.2500  1
]