data_[Nd2Pd6Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pd  2.2000  1.4000  0.8462
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8450]
_cell_length_b [5.8450]
_cell_length_c [6.2248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd2Pd6Pb]
_chemical_formula_sum '[Nd2 Pd6 Pb1]'
_cell_volume [184.1727]
_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
[
  Nd  Nd0  2  0.3333  0.6667  0.8043  1.0
  Pd  Pd1  6  0.1767  0.3533  0.3276  1.0
  Pb  Pb2  1  0.0000  0.0000  0.0000  1.0
]