data_[Si4Te8I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.4135]
_cell_length_b [17.0409]
_cell_length_c [6.5149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [SiTe2I]
_chemical_formula_sum '[Si4 Te8 I4]'
_cell_volume [600.9992]
_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
[
  Si  Si0  4  0.0000  0.0000  0.2398  1
  Te  Te1  4  0.1630  0.8942  0.0000  1
  Te  Te2  4  0.1880  0.5663  0.0000  1
  I  I3  4  0.1324  0.8058  0.5000  1
]