data_[Pd8Se12]
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 [P1]
_cell_length_a [7.7924]
_cell_length_b [10.8189]
_cell_length_c [19.1704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [93.0633]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pd2Se3]
_chemical_formula_sum '[Pd8 Se12]'
_cell_volume [1613.8639]
_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  1  0.1196  0.5042  0.5275  1
  Pd  Pd1  1  0.2727  0.0437  0.4650  1
  Pd  Pd2  1  0.4371  0.2763  0.4992  1
  Pd  Pd3  1  0.4825  0.7125  0.4880  1
  Pd  Pd4  1  0.6320  0.4872  0.5349  1
  Pd  Pd5  1  0.7400  0.0565  0.5072  1
  Pd  Pd6  1  0.9544  0.2695  0.5014  1
  Pd  Pd7  1  0.9850  0.7162  0.4741  1
  Se  Se8  1  0.0338  0.0678  0.5567  1
  Se  Se9  1  0.1866  0.2459  0.4169  1
  Se  Se10  1  0.2459  0.7268  0.4005  1
  Se  Se11  1  0.3445  0.5240  0.4336  1
  Se  Se12  1  0.3572  0.4247  0.5963  1
  Se  Se13  1  0.4747  0.9206  0.5368  1
  Se  Se14  1  0.5435  0.1201  0.4153  1
  Se  Se15  1  0.6936  0.2563  0.5760  1
  Se  Se16  1  0.7493  0.7098  0.5611  1
  Se  Se17  1  0.8716  0.4779  0.4461  1
  Se  Se18  1  0.9002  0.5262  0.6180  1
  Se  Se19  1  0.9760  0.9337  0.4453  1
]