data_[Ba8Sm4Sc4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2677]
_cell_length_b [17.2206]
_cell_length_c [13.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmScS5]
_chemical_formula_sum '[Ba8 Sm4 Sc4 S20]'
_cell_volume [982.8560]
_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  0.1052  0.6875  1.0
  Ba  Ba1  4  0.0000  0.1418  0.3065  1.0
  Sm  Sm2  4  0.0000  0.2126  0.0171  1.0
  Sc  Sc3  4  0.0000  0.4726  0.4527  1.0
  S  S4  4  0.0000  0.0496  0.0447  1.0
  S  S5  4  0.0000  0.2830  0.6550  1.0
  S  S6  4  0.0000  0.3242  0.3841  1.0
  S  S7  4  0.0000  0.3746  0.9983  1.0
  S  S8  4  0.0000  0.4902  0.7780  1.0
]