data_[Pd12Se12]
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 [Pcca]
_cell_length_a [9.1262]
_cell_length_b [19.1545]
_cell_length_c [9.9375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [PdSe]
_chemical_formula_sum '[Pd12 Se12]'
_cell_volume [1737.1503]
_cell_formula_units_Z [12]
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  0.0000  0.4275  0.7500  1
  Pd  Pd1  4  0.0000  0.5000  0.0000  1
  Pd  Pd2  4  0.2500  0.5000  0.3490  1
  Se  Se3  8  0.1436  0.3916  0.9393  1
  Se  Se4  4  0.0000  0.4473  0.2500  1
]