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 [I4/mcm]
_cell_length_a [13.2620]
_cell_length_b [13.2620]
_cell_length_c [6.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlTe]
_chemical_formula_sum '[Tl16 Te16]'
_cell_volume [1096.1374]
_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  16  0.0789  0.2280  0.0000  1.0
  Te  Te1  8  0.1605  0.3395  0.5000  1.0
  Te  Te2  4  0.0000  0.0000  0.2500  1.0
  Te  Te3  4  0.0000  0.5000  0.0000  1.0
]