data_[Ba8Al4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [3.9916]
_cell_length_b [18.6702]
_cell_length_c [12.7183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2AlInS5]
_chemical_formula_sum '[Ba8 Al4 In4 S20]'
_cell_volume [947.8143]
_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  0.1167  0.6826  1.0
  Ba  Ba1  4  0.0000  0.1240  0.3092  1.0
  Al  Al2  4  0.0000  0.4355  0.4389  1.0
  In  In3  4  0.0000  0.2161  0.0257  1.0
  S  S4  4  0.0000  0.0508  0.0353  1.0
  S  S5  4  0.0000  0.2884  0.6613  1.0
  S  S6  4  0.0000  0.3179  0.3855  1.0
  S  S7  4  0.0000  0.3495  0.9978  1.0
  S  S8  4  0.0000  0.4952  0.2876  1.0
]