data_[Tl6Sb8Te16]
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 [C2/m]
_cell_length_a [12.7215]
_cell_length_b [12.7228]
_cell_length_c [8.8917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3(SbTe2)4]
_chemical_formula_sum '[Tl6 Sb8 Te16]'
_cell_volume [1029.6396]
_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  0.2500  0.2500  0.5000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.5000  1.0
  Sb  Sb2  4  0.2500  0.2500  0.0000  1.0
  Sb  Sb3  2  0.0000  0.0000  0.0000  1.0
  Sb  Sb4  2  0.0000  0.0000  0.5000  1.0
  Te  Te5  4  0.0000  0.2431  0.5000  1.0
  Te  Te6  4  0.0000  0.2458  0.0000  1.0
  Te  Te7  4  0.2363  0.0000  0.4891  1.0
  Te  Te8  4  0.2395  0.0000  0.9840  1.0
]