data_[Pd8Se9]
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 [P2]
_cell_length_a [6.5253]
_cell_length_b [19.4878]
_cell_length_c [9.7908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Pd8Se9]
_chemical_formula_sum '[Pd8 Se9]'
_cell_volume [1178.0670]
_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  0.0149  0.4610  0.3560  1
  Pd  Pd1  2  0.1476  0.5940  0.9284  1
  Pd  Pd2  2  0.1888  0.4698  0.1227  1
  Pd  Pd3  2  0.3805  0.4919  0.8545  1
  Se  Se4  2  0.1480  0.4014  0.9007  1
  Se  Se5  2  0.1735  0.5726  0.2787  1
  Se  Se6  2  0.3276  0.4671  0.5881  1
  Se  Se7  2  0.4502  0.6048  0.1519  1
  Se  Se8  1  0.5000  0.3745  0.5000  1
]