data_[Tl6Hg2Sb4Te12]
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
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7491]
_cell_length_b [13.4164]
_cell_length_c [8.1092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3Hg(SbTe3)2]
_chemical_formula_sum '[Tl6 Hg2 Sb4 Te12]'
_cell_volume [800.0330]
_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  0.1690  0.5000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.5000  1.0
  Hg  Hg2  2  0.0000  0.0000  0.0000  1.0
  Sb  Sb3  4  0.0000  0.3333  0.0000  1.0
  Te  Te4  8  0.2409  0.1668  0.2231  1.0
  Te  Te5  4  0.2422  0.5000  0.2226  1.0
]