data_[Ba8Sc4Sn4S20]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2680]
_cell_length_b [17.8008]
_cell_length_c [12.8293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScSnS5]
_chemical_formula_sum '[Ba8 Sc4 Sn4 S20]'
_cell_volume [974.6827]
_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  0.1149  0.6808  1
  Ba  Ba1  4  0.0000  0.1378  0.3085  1
  Sc  Sc2  4  0.0000  0.2138  0.0219  1
  Sn  Sn3  4  0.0000  0.4505  0.4518  1
  S  S4  4  0.0000  0.0608  0.0576  1
  S  S5  4  0.0000  0.2872  0.6471  1
  S  S6  4  0.0000  0.3141  0.3831  1
  S  S7  4  0.0000  0.3520  0.9997  1
  S  S8  4  0.0000  0.4952  0.7734  1
]