data_[Nd12Pd4C2I6]
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
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2075]
_cell_length_b [12.4695]
_cell_length_c [8.3218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Pd2CI3]
_chemical_formula_sum '[Nd12 Pd4 C2 I6]'
_cell_volume [717.0464]
_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
[
  Nd  Nd0  8  0.2093  0.1486  0.1825  1.0
  Nd  Nd1  4  0.2371  0.0000  0.8162  1.0
  Pd  Pd2  4  0.0000  0.3332  0.0000  1.0
  C  C3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1681  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]