data_[In16S24]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4271]
_cell_length_b [7.6488]
_cell_length_c [13.5198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In2S3]
_chemical_formula_sum '[In16 S24]'
_cell_volume [1323.5057]
_cell_formula_units_Z [8]
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  4  0.4992  0.2530  0.2384  1
  In  In1  2  0.1955  0.0000  0.7499  1
  In  In2  2  0.2063  0.0000  0.0806  1
  In  In3  2  0.2096  0.5000  0.5552  1
  In  In4  2  0.2454  0.5000  0.2367  1
  In  In5  2  0.2938  0.0000  0.3940  1
  In  In6  2  0.4972  0.5000  0.5219  1
  S  S7  4  0.1243  0.2662  0.1274  1
  S  S8  4  0.1254  0.2453  0.6267  1
  S  S9  4  0.3813  0.2709  0.3747  1
  S  S10  2  0.1068  0.0000  0.3750  1
  S  S11  2  0.1217  0.5000  0.3605  1
  S  S12  2  0.1266  0.0000  0.8905  1
  S  S13  2  0.3828  0.5000  0.1414  1
  S  S14  2  0.3930  0.5000  0.6449  1
  S  S15  2  0.3984  0.0000  0.1275  1
]