data_[Pd6Se6]
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_1]
_cell_length_a [3.5423]
_cell_length_b [7.8009]
_cell_length_c [22.4445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PdSe]
_chemical_formula_sum '[Pd6 Se6]'
_cell_volume [620.2074]
_cell_formula_units_Z [6]
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  0.0274  0.7854  0.4605  1
  Pd  Pd1  2  0.0300  0.6312  0.5692  1
  Pd  Pd2  2  0.4773  0.0894  0.3382  1
  Se  Se3  2  0.0192  0.3687  0.6470  1
  Se  Se4  2  0.0229  0.8080  0.6658  1
  Se  Se5  2  0.4644  0.0672  0.5079  1
]