data_[Tl18Bi2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9833]
_cell_length_b [8.9833]
_cell_length_c [13.4939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Tl9BiTe6]
_chemical_formula_sum '[Tl18 Bi2 Te12]'
_cell_volume [1088.9450]
_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  16  0.1466  0.3533  0.8420  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi2  2  0.0000  0.0000  0.5000  1.0
  Te  Te3  8  0.1520  0.3264  0.5000  1.0
  Te  Te4  4  0.0000  0.0000  0.2611  1.0
]