data_[Pd2Ru2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1273]
_cell_length_b [3.6831]
_cell_length_c [6.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PdRuSe4]
_chemical_formula_sum '[Pd2 Ru2 Se8]'
_cell_volume [245.7106]
_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  0.0000  0.0000  0.0000  1
  Ru  Ru1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.1282  0.0000  0.4661  1
  Se  Se3  4  0.1309  0.5000  0.9545  1
]