data_[Nd4Ru4I4]
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 [C2/m]
_cell_length_a [7.3063]
_cell_length_b [4.3208]
_cell_length_c [12.6602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdRuI]
_chemical_formula_sum '[Nd4 Ru4 I4]'
_cell_volume [391.3378]
_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  4  0.0578  0.5000  0.6641  1.0
  Ru  Ru1  4  0.1790  0.0000  0.4944  1.0
  I  I2  4  0.2224  0.5000  0.1616  1.0
]