data_[Ni4Pd8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.1116]
_cell_length_b [10.8876]
_cell_length_c [4.9696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ni(PdSe)2]
_chemical_formula_sum '[Ni4 Pd8 Se8]'
_cell_volume [330.6775]
_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
[
  Ni  Ni0  4  0.0000  0.5000  0.2500  1.0
  Pd  Pd1  8  0.1274  0.1128  0.0000  1.0
  Se  Se2  8  0.2179  0.3560  0.0000  1.0
]