data_[In4S2I2]
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 [10.9787]
_cell_length_b [5.0226]
_cell_length_c [18.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In2SI]
_chemical_formula_sum '[In4 S2 I2]'
_cell_volume [1001.5689]
_cell_formula_units_Z [2]
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  0.0700  0.0000  0.4589  1
  In  In1  2  0.3261  0.0000  0.5106  1
  S  S2  2  0.0144  0.5000  0.4281  1
  I  I3  2  0.4015  0.5000  0.6023  1
]