data_[Tl16Hg2Te12]
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 [Imm2]
_cell_length_a [9.5333]
_cell_length_b [10.0793]
_cell_length_c [11.7666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Tl8HgTe6]
_chemical_formula_sum '[Tl16 Hg2 Te12]'
_cell_volume [1130.6316]
_cell_formula_units_Z [2]
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  0.2131  0.3060  0.8324  1
  Tl  Tl1  4  0.2214  0.5000  0.1139  1
  Tl  Tl2  2  0.0000  0.0000  0.0404  1
  Tl  Tl3  2  0.0000  0.0000  0.4111  1
  Hg  Hg4  2  0.0000  0.5000  0.5433  1
  Te  Te5  4  0.0000  0.2394  0.6333  1
  Te  Te6  4  0.0000  0.2395  0.1799  1
  Te  Te7  4  0.2497  0.0000  0.8926  1
]