data_[Pd13Se2]
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 [P-1]
_cell_length_a [4.9929]
_cell_length_b [6.5348]
_cell_length_c [7.9366]
_cell_angle_alpha [70.2150]
_cell_angle_beta [78.6846]
_cell_angle_gamma [81.9096]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pd13Se2]
_chemical_formula_sum '[Pd13 Se2]'
_cell_volume [238.1532]
_cell_formula_units_Z [1]
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  2  0.0413  0.4207  0.7140  1.0
  Pd  Pd1  2  0.2321  0.1924  0.1999  1.0
  Pd  Pd2  2  0.2525  0.5966  0.9392  1.0
  Pd  Pd3  2  0.2778  0.0002  0.6608  1.0
  Pd  Pd4  2  0.4498  0.3785  0.3998  1.0
  Pd  Pd5  2  0.4822  0.7951  0.1362  1.0
  Pd  Pd6  1  0.0000  0.0000  0.0000  1.0
  Se  Se7  2  0.1822  0.8000  0.4191  1.0
]