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 [P2_1/c]
_cell_length_a [6.1237]
_cell_length_b [6.1735]
_cell_length_c [6.1413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PdRuSe4]
_chemical_formula_sum '[Pd2 Ru2 Se8]'
_cell_volume [232.1691]
_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
[
  Ru  Ru0  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd1  2  0.5000  0.0000  0.5000  1.0
  Se  Se2  4  0.1080  0.6252  0.1260  1.0
  Se  Se3  4  0.3742  0.1130  0.1084  1.0
]