data_[Ba8Sc4Al4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9760]
_cell_length_b [18.1202]
_cell_length_c [12.8674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScAlS5]
_chemical_formula_sum '[Ba8 Sc4 Al4 S20]'
_cell_volume [927.0478]
_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
[
  Ba  Ba0  4  0.0000  0.1207  0.6854  1.0
  Ba  Ba1  4  0.0000  0.1299  0.3184  1.0
  Sc  Sc2  4  0.0000  0.2089  0.0252  1.0
  Al  Al3  4  0.0000  0.4348  0.4346  1.0
  S  S4  4  0.0000  0.0540  0.0307  1.0
  S  S5  4  0.0000  0.2947  0.6542  1.0
  S  S6  4  0.0000  0.3134  0.3838  1.0
  S  S7  4  0.0000  0.3441  0.0050  1.0
  S  S8  4  0.0000  0.4973  0.2866  1.0
]