data_[Ba8Dy4Sc4Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3847]
_cell_length_b [17.8375]
_cell_length_c [13.8918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2DyScSe5]
_chemical_formula_sum '[Ba8 Dy4 Sc4 Se20]'
_cell_volume [1086.5021]
_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  0.1064  0.6864  1.0
  Ba  Ba1  4  0.0000  0.1430  0.3072  1.0
  Dy  Dy2  4  0.0000  0.2121  0.0178  1.0
  Sc  Sc3  4  0.0000  0.4717  0.4520  1.0
  Se  Se4  4  0.0000  0.0515  0.0497  1.0
  Se  Se5  4  0.0000  0.2836  0.6534  1.0
  Se  Se6  4  0.0000  0.3226  0.3840  1.0
  Se  Se7  4  0.0000  0.3723  0.9984  1.0
  Se  Se8  4  0.0000  0.4898  0.7751  1.0
]