data_[In16Se4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8079]
_cell_length_b [15.1813]
_cell_length_c [6.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In4SeI]
_chemical_formula_sum '[In16 Se4 I4]'
_cell_volume [807.5742]
_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
[
  In  In0  8  0.1646  0.0193  0.1860  1
  In  In1  8  0.2019  0.1995  0.7384  1
  Se  Se2  4  0.0000  0.1861  0.2500  1
  I  I3  4  0.0000  0.3894  0.7500  1
]