data_[Nd20Ru8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.0798]
_cell_length_b [8.0669]
_cell_length_c [8.0658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Nd5(RuI)2]
_chemical_formula_sum '[Nd20 Ru8 I8]'
_cell_volume [1111.3229]
_cell_formula_units_Z [4]
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  16  0.1054  0.1555  0.3451  1
  Nd  Nd1  4  0.0000  0.0000  0.0000  1
  Ru  Ru2  8  0.0000  0.1430  0.6422  1
  I  I3  8  0.2150  0.0000  0.0000  1
]