data_[Si4Te4I4]
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 [P2_1/c]
_cell_length_a [7.5680]
_cell_length_b [6.0797]
_cell_length_c [9.4358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiTeI]
_chemical_formula_sum '[Si4 Te4 I4]'
_cell_volume [413.4578]
_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  0.2567  0.1018  0.4465  1
  Te  Te1  4  0.4940  0.5010  0.7834  1
  I  I2  4  0.0768  0.7340  0.4019  1
]