data_[Tl12Hg4Br20]
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 [I4/mcm]
_cell_length_a [8.7116]
_cell_length_b [8.7116]
_cell_length_c [16.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl3HgBr5]
_chemical_formula_sum '[Tl12 Hg4 Br20]'
_cell_volume [1252.7391]
_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  0.1555  0.3445  0.5000  1
  Tl  Tl1  4  0.0000  0.0000  0.2500  1
  Hg  Hg2  4  0.0000  0.5000  0.2500  1
  Br  Br3  16  0.1679  0.3321  0.1480  1
  Br  Br4  4  0.0000  0.0000  0.0000  1
]