data_[Ba8Dy4Pb4Se20]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3703]
_cell_length_b [18.8361]
_cell_length_c [13.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2DyPbSe5]
_chemical_formula_sum '[Ba8 Dy4 Pb4 Se20]'
_cell_volume [1128.8047]
_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  0.1145  0.6839  1.0
  Ba  Ba1  4  0.0000  0.1415  0.3093  1.0
  Dy  Dy2  4  0.0000  0.2114  0.0169  1.0
  Pb  Pb3  4  0.0000  0.4663  0.4515  1.0
  Se  Se4  4  0.0000  0.0546  0.0779  1.0
  Se  Se5  4  0.0000  0.2851  0.6536  1.0
  Se  Se6  4  0.0000  0.3173  0.3755  1.0
  Se  Se7  4  0.0000  0.3603  0.9988  1.0
  Se  Se8  4  0.0000  0.4882  0.7565  1.0
]