data_[Al18In6S36]
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 [R-3]
_cell_length_a [10.4031]
_cell_length_b [10.4031]
_cell_length_c [12.6909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al3InS6]
_chemical_formula_sum '[Al18 In6 S36]'
_cell_volume [1189.4622]
_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  18  0.0534  0.7814  0.7079  1
  In  In1  3  0.0000  0.0000  0.0000  1
  In  In2  3  0.0000  0.0000  0.5000  1
  S  S3  18  0.0173  0.8001  0.8921  1
  S  S4  18  0.0189  0.8241  0.3656  1
]