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 [P2_1/c]
_cell_length_a [7.5915]
_cell_length_b [9.1014]
_cell_length_c [7.1203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InSI]
_chemical_formula_sum '[In4 S4 I4]'
_cell_volume [491.0255]
_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  4  0.1433  0.6674  0.9019  1.0
  S  S1  4  0.2366  0.6212  0.5877  1.0
  I  I2  4  0.2353  0.1110  0.5820  1.0
]