data_[Nd6Ru2I2]
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 [Pmmn]
_cell_length_a [3.9542]
_cell_length_b [9.5479]
_cell_length_c [8.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Nd3RuI]
_chemical_formula_sum '[Nd6 Ru2 I2]'
_cell_volume [330.1585]
_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  0.1760  0.8508  1.0
  Nd  Nd1  2  0.0000  0.0000  0.2409  1.0
  Ru  Ru2  2  0.0000  0.5000  0.9752  1.0
  I  I3  2  0.0000  0.5000  0.4332  1.0
]