data_[Al6In6S18O72]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.5695]
_cell_length_b [8.5695]
_cell_length_c [22.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [AlIn(SO4)3]
_chemical_formula_sum '[Al6 In6 S18 O72]'
_cell_volume [1420.5207]
_cell_formula_units_Z [6]
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  2  0.3333  0.6667  0.0656  1
  Al  Al1  2  0.3333  0.6667  0.2680  1
  Al  Al2  2  0.3333  0.6667  0.7722  1
  In  In3  2  0.0000  0.0000  0.1041  1
  In  In4  2  0.0000  0.0000  0.3915  1
  In  In5  2  0.3333  0.6667  0.5679  1
  S  S6  6  0.0360  0.6548  0.6734  1
  S  S7  6  0.0462  0.3902  0.1686  1
  S  S8  3  0.0000  0.2944  0.5000  1
  S  S9  3  0.0000  0.6927  0.0000  1
  O  O10  6  0.0220  0.8191  0.6687  1
  O  O11  6  0.0279  0.2099  0.1631  1
  O  O12  6  0.0290  0.2148  0.4455  1
  O  O13  6  0.0463  0.8133  0.9472  1
  O  O14  6  0.1000  0.6177  0.6164  1
  O  O15  6  0.1286  0.4999  0.1138  1
  O  O16  6  0.1338  0.5058  0.8226  1
  O  O17  6  0.1437  0.6405  0.3166  1
  O  O18  6  0.1594  0.6744  0.0133  1
  O  O19  6  0.1615  0.6856  0.7233  1
  O  O20  6  0.1618  0.4747  0.2214  1
  O  O21  6  0.1623  0.4729  0.5055  1
]