data_[Sb12Se18I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0307]
_cell_length_b [8.0307]
_cell_length_c [21.3946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2Se3I]
_chemical_formula_sum '[Sb12 Se18 I6]'
_cell_volume [1194.9302]
_cell_formula_units_Z [6]
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
[
  Sb  Sb0  9  0.0000  0.5000  0.0000  1
  Sb  Sb1  3  0.0000  0.0000  0.0000  1
  Se  Se2  18  0.0089  0.5045  0.7430  1
  I  I3  6  0.0000  0.0000  0.2376  1
]