data_[Te2I4]
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 [Pm]
_cell_length_a [6.9597]
_cell_length_b [5.7678]
_cell_length_c [7.7501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TeI2]
_chemical_formula_sum '[Te2 I4]'
_cell_volume [311.0956]
_cell_formula_units_Z [2]
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  0.2748  0.0000  0.0129  1.0
  Te  Te1  1  0.8842  0.0000  0.2052  1.0
  I  I2  1  0.0914  0.0000  0.5181  1.0
  I  I3  1  0.2189  0.5000  0.9069  1.0
  I  I4  1  0.6516  0.0000  0.8444  1.0
  I  I5  1  0.7783  0.5000  0.2425  1.0
]