data_[Nd8C4I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [20.2951]
_cell_length_b [4.0730]
_cell_length_c [8.8258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4C2I5]
_chemical_formula_sum '[Nd8 C4 I10]'
_cell_volume [710.6979]
_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  4  0.0000  0.0000  0.3104  1.0
  Nd  Nd1  4  0.1508  0.5000  0.5812  1.0
  C  C2  4  0.0351  0.5000  0.5181  1.0
  I  I3  4  0.1609  0.0000  0.8572  1.0
  I  I4  4  0.1669  0.0000  0.3132  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
]