data_[In3Se2I2]
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 [Pmm2]
_cell_length_a [4.1388]
_cell_length_b [9.3498]
_cell_length_c [18.6759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [In3(SeI)2]
_chemical_formula_sum '[In3 Se2 I2]'
_cell_volume [722.7043]
_cell_formula_units_Z [1]
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  2  0.0000  0.3498  0.5349  1
  In  In1  1  0.5000  0.0000  0.4717  1
  Se  Se2  2  0.5000  0.2079  0.5880  1
  I  I3  2  0.0000  0.2259  0.3912  1
]