data_[Te4I4]
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 [Cm]
_cell_length_a [12.9821]
_cell_length_b [4.2351]
_cell_length_c [8.6155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TeI]
_chemical_formula_sum '[Te4 I4]'
_cell_volume [409.4086]
_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
[
  Te  Te0  2  0.1003  0.5000  0.7435  1.0
  Te  Te1  2  0.2205  0.0000  0.0072  1.0
  I  I2  2  0.0965  0.0000  0.1941  1.0
  I  I3  2  0.4580  0.5000  0.4344  1.0
]