data_[Tl45Hg6Sb6]
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 [R-3m]
_cell_length_a [10.0558]
_cell_length_b [10.0558]
_cell_length_c [22.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl15(HgSb)2]
_chemical_formula_sum '[Tl45 Hg6 Sb6]'
_cell_volume [1942.0623]
_cell_formula_units_Z [3]
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  18  0.0000  0.3141  0.0000  1
  Tl  Tl1  18  0.0788  0.5394  0.1137  1
  Tl  Tl2  9  0.0000  0.5000  0.5000  1
  Hg  Hg3  6  0.0000  0.0000  0.0937  1
  Sb  Sb4  6  0.0000  0.0000  0.3398  1
]