data_[Fe4Pd8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.9502]
_cell_length_b [10.7094]
_cell_length_c [5.0994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Fe(PdSe)2]
_chemical_formula_sum '[Fe4 Pd8 Se8]'
_cell_volume [324.9456]
_cell_formula_units_Z [4]
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
[
  Fe  Fe0  4  0.0000  0.0000  0.2500  1.0
  Pd  Pd1  8  0.1200  0.3887  0.0000  1.0
  Se  Se2  8  0.2018  0.1439  0.0000  1.0
]