data_[Tl36Hg8Sb12]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3415]
_cell_length_b [8.7067]
_cell_length_c [14.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl9Hg2Sb3]
_chemical_formula_sum '[Tl36 Hg8 Sb12]'
_cell_volume [1832.2500]
_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  0.0526  0.4402  0.4026  1
  Tl  Tl1  8  0.1178  0.2006  0.2518  1
  Tl  Tl2  8  0.1232  0.1033  0.6010  1
  Tl  Tl3  8  0.2206  0.0956  0.9032  1
  Tl  Tl4  4  0.0000  0.1876  0.7500  1
  Hg  Hg5  8  0.1735  0.4287  0.7506  1
  Sb  Sb6  8  0.0832  0.2394  0.0110  1
  Sb  Sb7  4  0.2500  0.2500  0.5000  1
]