data_[Al4In4S12]
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 [Cmc2_1]
_cell_length_a [3.7902]
_cell_length_b [20.8242]
_cell_length_c [6.2179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlInS3]
_chemical_formula_sum '[Al4 In4 S12]'
_cell_volume [490.7672]
_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  0.1226  0.9384  1.0
  In  In1  4  0.0000  0.3304  0.9991  1.0
  S  S2  4  0.0000  0.1122  0.2977  1.0
  S  S3  4  0.0000  0.2198  0.7591  1.0
  S  S4  4  0.0000  0.4227  0.2997  1.0
]