data_[Ir2Pd2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4404]
_cell_length_b [18.8311]
_cell_length_c [9.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [IrPdSe3]
_chemical_formula_sum '[Ir2 Pd2 Se6]'
_cell_volume [633.8230]
_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  0.0289  0.2004  1
  Ir  Ir1  2  0.0000  0.0373  0.4897  1
  Se  Se2  2  0.0000  0.0591  0.9564  1
  Se  Se3  2  0.0000  0.8983  0.8307  1
  Se  Se4  2  0.0000  0.8983  0.1328  1
]