data_[Sr8Sc4Al4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [3.8772]
_cell_length_b [17.4136]
_cell_length_c [12.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ScAlS5]
_chemical_formula_sum '[Sr8 Sc4 Al4 S20]'
_cell_volume [833.7491]
_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  0.1171  0.6814  1
  Sr  Sr1  4  0.0000  0.1290  0.3198  1
  Sc  Sc2  4  0.0000  0.2105  0.0270  1
  Al  Al3  4  0.0000  0.4383  0.4342  1
  S  S4  4  0.0000  0.0504  0.0361  1
  S  S5  4  0.0000  0.2920  0.6638  1
  S  S6  4  0.0000  0.3125  0.3794  1
  S  S7  4  0.0000  0.3518  0.0045  1
  S  S8  4  0.0000  0.4999  0.2778  1
]