data_[Ba8Zr4Pd4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0911]
_cell_length_b [18.7762]
_cell_length_c [13.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrPdSe5]
_chemical_formula_sum '[Ba8 Zr4 Pd4 Se20]'
_cell_volume [1014.9024]
_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  0.1195  0.3268  1.0
  Ba  Ba1  4  0.0000  0.1268  0.6891  1.0
  Zr  Zr2  4  0.0000  0.1873  0.0164  1.0
  Pd  Pd3  4  0.0000  0.4329  0.4404  1.0
  Se  Se4  4  0.0000  0.0424  0.0443  1.0
  Se  Se5  4  0.0000  0.3026  0.6570  1.0
  Se  Se6  4  0.0000  0.3049  0.3737  1.0
  Se  Se7  4  0.0000  0.3320  0.0071  1.0
  Se  Se8  4  0.0000  0.4932  0.2693  1.0
]