data_[Tl12Hg6Te2]
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 [P2_1/m]
_cell_length_a [11.0717]
_cell_length_b [4.5705]
_cell_length_c [12.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6Hg3Te]
_chemical_formula_sum '[Tl12 Hg6 Te2]'
_cell_volume [639.8632]
_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  0.0601  0.2500  0.9114  1.0
  Tl  Tl1  2  0.1610  0.2500  0.2031  1.0
  Tl  Tl2  2  0.1811  0.7500  0.7132  1.0
  Tl  Tl3  2  0.2089  0.2500  0.4913  1.0
  Tl  Tl4  2  0.3886  0.7500  0.3133  1.0
  Tl  Tl5  2  0.4432  0.2500  0.0989  1.0
  Hg  Hg6  2  0.2522  0.7500  0.9995  1.0
  Hg  Hg7  2  0.3653  0.2500  0.8267  1.0
  Hg  Hg8  2  0.4326  0.7500  0.5797  1.0
  Te  Te9  2  0.0424  0.7500  0.3532  1.0
]