data_[Al4In8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.2396]
_cell_length_b [9.3672]
_cell_length_c [9.5207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Al(InS2)2]
_chemical_formula_sum '[Al4 In8 S16]'
_cell_volume [734.8232]
_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
[
  Al  Al0  4  0.0000  0.0000  0.0009  1.0
  In  In1  8  0.2500  0.2500  0.2667  1.0
  S  S2  8  0.0000  0.2209  0.1025  1.0
  S  S3  8  0.2370  0.0000  0.8804  1.0
]