data_[Li4Fe1Pd5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9504]
_cell_length_b [2.9504]
_cell_length_c [15.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li4FePd5]
_chemical_formula_sum '[Li4 Fe1 Pd5]'
_cell_volume [136.1255]
_cell_formula_units_Z [1]
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
[
  Li  Li0  2  0.0000  0.0000  0.2065  1.0
  Li  Li1  2  0.0000  0.0000  0.4016  1.0
  Fe  Fe2  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  2  0.5000  0.5000  0.1032  1.0
  Pd  Pd4  2  0.5000  0.5000  0.3026  1.0
  Pd  Pd5  1  0.5000  0.5000  0.5000  1.0
]