data_[Tl18Sb2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [8.9660]
_cell_length_b [8.9660]
_cell_length_c [13.6745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Tl9SbTe6]
_chemical_formula_sum '[Tl18 Sb2 Te12]'
_cell_volume [1099.2773]
_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  8  0.1408  0.6545  0.3356  1.0
  Tl  Tl1  8  0.1429  0.3520  0.1487  1.0
  Tl  Tl2  2  0.0000  0.0000  0.9998  1.0
  Sb  Sb3  2  0.0000  0.0000  0.5052  1.0
  Te  Te4  8  0.1498  0.3217  0.4928  1.0
  Te  Te5  2  0.0000  0.0000  0.2475  1.0
  Te  Te6  2  0.0000  0.0000  0.7207  1.0
]