data_[Tl16Hg4Te8]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.1683]
_cell_length_b [10.1683]
_cell_length_c [9.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tl4HgTe2]
_chemical_formula_sum '[Tl16 Hg4 Te8]'
_cell_volume [997.2544]
_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  16  0.0760  0.6670  0.9466  1.0
  Hg  Hg1  4  0.0000  0.0000  0.0000  1.0
  Te  Te2  8  0.1122  0.7500  0.6250  1.0
]