data_[Pd8Se8]
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 [P4/m]
_cell_length_a [9.4003]
_cell_length_b [9.4003]
_cell_length_c [4.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [PdSe]
_chemical_formula_sum '[Pd8 Se8]'
_cell_volume [414.5712]
_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  0.2215  0.4224  0.5000  1.0
  Pd  Pd1  4  0.2275  0.5986  0.0000  1.0
  Se  Se2  4  0.1603  0.3431  0.0000  1.0
  Se  Se3  4  0.1732  0.6822  0.5000  1.0
]