data_[Tl4Hg4Te6]
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 [C2/m]
_cell_length_a [14.7984]
_cell_length_b [4.8146]
_cell_length_c [7.9647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Hg2Te3]
_chemical_formula_sum '[Tl4 Hg4 Te6]'
_cell_volume [514.5613]
_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  0.1615  0.5000  0.5428  1.0
  Hg  Hg1  4  0.1415  0.0000  0.8972  1.0
  Te  Te2  4  0.1527  0.5000  0.1037  1.0
  Te  Te3  2  0.0000  0.0000  0.5000  1.0
]