data_[Tl14Hg2Te8]
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 [Cm]
_cell_length_a [13.8766]
_cell_length_b [4.6601]
_cell_length_c [14.0738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl7HgTe4]
_chemical_formula_sum '[Tl14 Hg2 Te8]'
_cell_volume [858.0259]
_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  2  0.0034  0.5000  0.4912  1
  Tl  Tl1  2  0.0504  0.0000  0.2605  1
  Tl  Tl2  2  0.1777  0.5000  0.9963  1
  Tl  Tl3  2  0.2225  0.0000  0.7245  1
  Tl  Tl4  2  0.2392  0.5000  0.2625  1
  Tl  Tl5  2  0.3640  0.0000  0.9933  1
  Tl  Tl6  2  0.4246  0.5000  0.7624  1
  Hg  Hg7  2  0.1873  0.0000  0.4939  1
  Te  Te8  2  0.0276  0.0000  0.0253  1
  Te  Te9  2  0.0831  0.5000  0.7529  1
  Te  Te10  2  0.3311  0.5000  0.5055  1
  Te  Te11  2  0.3892  0.0000  0.2317  1
]