data_[Al4Sn2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5230]
_cell_length_b [6.0900]
_cell_length_c [11.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2SnS6]
_chemical_formula_sum '[Al4 Sn2 S12]'
_cell_volume [417.8174]
_cell_formula_units_Z [2]
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  0.1660  0.0415  0.7478  1.0
  Sn  Sn1  2  0.5000  0.0000  0.5000  1.0
  S  S2  4  0.1218  0.1253  0.5454  1.0
  S  S3  4  0.1754  0.6650  0.7701  1.0
  S  S4  4  0.4895  0.6716  0.6143  1.0
]