data_[Tl12Hg2Te2]
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 [Cmmm]
_cell_length_a [9.6169]
_cell_length_b [10.0817]
_cell_length_c [5.1368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tl6HgTe]
_chemical_formula_sum '[Tl12 Hg2 Te2]'
_cell_volume [498.0336]
_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  4  0.0000  0.2746  0.0000  1
  Tl  Tl1  4  0.2237  0.0000  0.0000  1
  Tl  Tl2  4  0.2500  0.2500  0.5000  1
  Hg  Hg3  2  0.0000  0.0000  0.5000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
]