data_[Tl4Te8]
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 [Pnma]
_cell_length_a [6.8354]
_cell_length_b [5.4178]
_cell_length_c [12.4033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlTe2]
_chemical_formula_sum '[Tl4 Te8]'
_cell_volume [459.3274]
_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  4  0.2419  0.7500  0.3592  1
  Te  Te1  4  0.1456  0.2500  0.1363  1
  Te  Te2  4  0.2467  0.7500  0.0720  1
]