data_[In4S4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6097]
_cell_length_b [4.0194]
_cell_length_c [7.3562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InSI]
_chemical_formula_sum '[In4 S4 I4]'
_cell_volume [461.5132]
_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  2  0.1245  0.5000  0.4852  1.0
  In  In1  2  0.4398  0.5000  0.5149  1.0
  S  S2  2  0.0951  0.0000  0.6793  1.0
  S  S3  2  0.4850  0.0000  0.3079  1.0
  I  I4  2  0.2665  0.5000  0.2670  1.0
  I  I5  2  0.3633  0.0000  0.7630  1.0
]