data_[Te8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9557]
_cell_length_b [4.2761]
_cell_length_c [12.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeI]
_chemical_formula_sum '[Te8 I8]'
_cell_volume [720.0066]
_cell_formula_units_Z [8]
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
[
  Te  Te0  4  0.1261  0.0000  0.8250  1.0
  Te  Te1  4  0.2386  0.0000  0.1459  1.0
  I  I2  4  0.0181  0.5000  0.1970  1.0
  I  I3  4  0.1751  0.5000  0.5832  1.0
]