data_[Te1I2]
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 [P1]
_cell_length_a [4.9978]
_cell_length_b [5.8605]
_cell_length_c [5.8701]
_cell_angle_alpha [88.2378]
_cell_angle_beta [76.5254]
_cell_angle_gamma [83.7234]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TeI2]
_chemical_formula_sum '[Te1 I2]'
_cell_volume [166.1960]
_cell_formula_units_Z [1]
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  1  0.4056  0.1796  0.0442  1.0
  I  I1  1  0.2203  0.1999  0.5306  1.0
  I  I2  1  0.5922  0.7128  0.0010  1.0
]