data_[Ba8Dy4Sc4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Dy  1.2200  1.7500  1.1310
  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 [4.2207]
_cell_length_b [17.0755]
_cell_length_c [13.3973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2DyScS5]
_chemical_formula_sum '[Ba8 Dy4 Sc4 S20]'
_cell_volume [965.5443]
_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  0.1055  0.6863  1.0
  Ba  Ba1  4  0.0000  0.1434  0.3056  1.0
  Dy  Dy2  4  0.0000  0.2123  0.0174  1.0
  Sc  Sc3  4  0.0000  0.4724  0.4531  1.0
  S  S4  4  0.0000  0.0515  0.0465  1.0
  S  S5  4  0.0000  0.2832  0.6513  1.0
  S  S6  4  0.0000  0.3229  0.3870  1.0
  S  S7  4  0.0000  0.3726  0.9980  1.0
  S  S8  4  0.0000  0.4904  0.7788  1.0
]