data_[Tl16Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [8.1047]
_cell_length_b [20.8895]
_cell_length_c [20.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [Tl4Te3]
_chemical_formula_sum '[Tl16 Te12]'
_cell_volume [3535.5020]
_cell_formula_units_Z [4]
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  0.2390  0.3590  0.7774  1
  Tl  Tl1  4  0.0000  0.4823  0.2500  1
  Tl  Tl2  4  0.2500  0.5000  0.0416  1
  Te  Te3  8  0.0573  0.4103  0.6416  1
  Te  Te4  4  0.2500  0.5000  0.3735  1
]