data_[In20S16]
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 [Pcca]
_cell_length_a [6.8205]
_cell_length_b [21.1428]
_cell_length_c [19.8308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [In5S4]
_chemical_formula_sum '[In20 S16]'
_cell_volume [2859.6875]
_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  0.1426  0.3566  0.3824  1
  In  In1  4  0.0000  0.4702  0.2500  1
  In  In2  4  0.0000  0.5000  0.0000  1
  In  In3  4  0.2500  0.5000  0.1424  1
  S  S4  8  0.2342  0.4157  0.0531  1
  S  S5  4  0.0000  0.3547  0.2500  1
  S  S6  4  0.2500  0.5000  0.3882  1
]