data_[Ba8Dy4Al4Se20]
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
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2233]
_cell_length_b [19.0869]
_cell_length_c [13.5426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2DyAlSe5]
_chemical_formula_sum '[Ba8 Dy4 Al4 Se20]'
_cell_volume [1091.6723]
_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  0.1210  0.6860  1.0
  Ba  Ba1  4  0.0000  0.1262  0.3274  1.0
  Dy  Dy2  4  0.0000  0.2045  0.0283  1.0
  Al  Al3  4  0.0000  0.4388  0.4269  1.0
  Se  Se4  4  0.0000  0.0453  0.0258  1.0
  Se  Se5  4  0.0000  0.2973  0.6681  1.0
  Se  Se6  4  0.0000  0.3154  0.3778  1.0
  Se  Se7  4  0.0000  0.3488  0.0085  1.0
  Se  Se8  4  0.0000  0.4994  0.2752  1.0
]