data_[Nd12P2C4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  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 [6.9357]
_cell_length_b [12.0152]
_cell_length_c [8.1437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6PC2I3]
_chemical_formula_sum '[Nd12 P2 C4 I6]'
_cell_volume [650.6987]
_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  0.2362  0.1777  0.1760  1.0
  Nd  Nd1  4  0.2034  0.5000  0.1756  1.0
  P  P2  2  0.0000  0.0000  0.0000  1.0
  C  C3  4  0.0000  0.3333  0.0000  1.0
  I  I4  4  0.0000  0.1638  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]