data_[Tl16Te16]
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 [P4bm]
_cell_length_a [13.4620]
_cell_length_b [13.4620]
_cell_length_c [20.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [TlTe]
_chemical_formula_sum '[Tl16 Te16]'
_cell_volume [3755.3038]
_cell_formula_units_Z [16]
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  0.0944  0.2078  0.4837  1
  Tl  Tl1  4  0.1636  0.6636  0.4362  1
  Tl  Tl2  2  0.0000  0.0000  0.5969  1
  Tl  Tl3  2  0.0000  0.5000  0.6433  1
  Te  Te4  8  0.0759  0.7259  0.5823  1
  Te  Te5  4  0.1140  0.3860  0.3672  1
  Te  Te6  2  0.0000  0.0000  0.4388  1
  Te  Te7  2  0.0000  0.5000  0.4499  1
]