data_[Tl8Hg4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0686]
_cell_length_b [14.6500]
_cell_length_c [14.3975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl2HgBr5]
_chemical_formula_sum '[Tl8 Hg4 Br20]'
_cell_volume [1280.0133]
_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  0.0000  0.1524  0.5773  1.0
  Hg  Hg1  4  0.0000  0.1898  0.2500  1.0
  Br  Br2  8  0.0000  0.0565  0.1151  1.0
  Br  Br3  8  0.0000  0.3197  0.1005  1.0
  Br  Br4  4  0.0000  0.2888  0.7500  1.0
]