data_[Pd4Se6]
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/m]
_cell_length_a [5.3010]
_cell_length_b [5.6820]
_cell_length_c [20.0136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pd2Se3]
_chemical_formula_sum '[Pd4 Se6]'
_cell_volume [602.8168]
_cell_formula_units_Z [2]
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  0.1829  0.2500  0.5947  1
  Pd  Pd1  2  0.5000  0.0000  0.5000  1
  Se  Se2  4  0.4829  0.0382  0.3747  1
  Se  Se3  2  0.0000  0.0000  0.5000  1
]