data_[In8Se8I4]
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 [I4_1md]
_cell_length_a [8.8993]
_cell_length_b [8.8993]
_cell_length_c [10.5161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [In2Se2I]
_chemical_formula_sum '[In8 Se8 I4]'
_cell_volume [832.8571]
_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  0.0000  0.3029  0.8405  1
  Se  Se1  8  0.0000  0.2320  0.5920  1
  I  I2  4  0.0000  0.0000  0.9544  1
]