data_[Li6Nb4Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6021]
_cell_length_b [8.7877]
_cell_length_c [4.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3(NbPd4)2]
_chemical_formula_sum '[Li6 Nb4 Pd16]'
_cell_volume [414.0731]
_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
[
  Li  Li0  4  0.0000  0.2392  0.0000  1
  Li  Li1  2  0.0000  0.0000  0.5000  1
  Nb  Nb2  4  0.1985  0.5000  0.3364  1
  Pd  Pd3  8  0.1379  0.2311  0.5798  1
  Pd  Pd4  4  0.0680  0.5000  0.7872  1
  Pd  Pd5  4  0.1531  0.0000  0.0822  1
]