data_[Pd4Se8]
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 [P4mm]
_cell_length_a [5.9036]
_cell_length_b [5.9036]
_cell_length_c [20.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [PdSe2]
_chemical_formula_sum '[Pd4 Se8]'
_cell_volume [719.8909]
_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  4  0.2517  0.2517  0.4313  1
  Se  Se1  4  0.2076  0.2076  0.6366  1
  Se  Se2  2  0.0000  0.5000  0.4998  1
  Se  Se3  1  0.0000  0.0000  0.3663  1
  Se  Se4  1  0.5000  0.5000  0.3628  1
]