data_[Pd20Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9199]
_cell_length_b [6.0771]
_cell_length_c [5.5729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pd5Se2]
_chemical_formula_sum '[Pd20 Se8]'
_cell_volume [470.6556]
_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
[
  Pd  Pd0  8  0.1007  0.0477  0.9502  1.0
  Pd  Pd1  8  0.2199  0.3367  0.2534  1.0
  Pd  Pd2  4  0.0000  0.3442  0.2500  1.0
  Se  Se3  8  0.1159  0.3316  0.6330  1.0
]