data_[Li6Nd3P6Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1595]
_cell_length_b [4.1595]
_cell_length_c [23.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Nd(PPd)2]
_chemical_formula_sum '[Li6 Nd3 P6 Pd6]'
_cell_volume [348.3427]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1421  1.0
  Nd  Nd1  3  0.0000  0.0000  0.0000  1.0
  P  P2  6  0.0000  0.0000  0.2513  1.0
  Pd  Pd3  6  0.0000  0.0000  0.4271  1.0
]