data_[Sr8Al4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [3.8840]
_cell_length_b [18.1542]
_cell_length_c [12.1333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2AlInS5]
_chemical_formula_sum '[Sr8 Al4 In4 S20]'
_cell_volume [855.5282]
_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
[
  Sr  Sr0  4  0.0000  0.1125  0.6767  1.0
  Sr  Sr1  4  0.0000  0.1201  0.3070  1.0
  Al  Al2  4  0.0000  0.4379  0.4409  1.0
  In  In3  4  0.0000  0.2196  0.0268  1.0
  S  S4  4  0.0000  0.0462  0.0428  1.0
  S  S5  4  0.0000  0.2845  0.6722  1.0
  S  S6  4  0.0000  0.3175  0.3824  1.0
  S  S7  4  0.0000  0.3565  0.9957  1.0
  S  S8  4  0.0000  0.4961  0.2796  1.0
]