data_[Pd16Se8]
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 [Pnma]
_cell_length_a [11.3946]
_cell_length_b [3.8474]
_cell_length_c [9.2706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pd2Se]
_chemical_formula_sum '[Pd16 Se8]'
_cell_volume [406.4171]
_cell_formula_units_Z [8]
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  4  0.0150  0.7500  0.1302  1
  Pd  Pd1  4  0.1348  0.7500  0.4034  1
  Pd  Pd2  4  0.1741  0.7500  0.8504  1
  Pd  Pd3  4  0.2152  0.2500  0.6410  1
  Se  Se4  4  0.0195  0.7500  0.6546  1
  Se  Se5  4  0.1648  0.2500  0.0395  1
]