data_[Nd6Ir2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4178]
_cell_length_b [4.2737]
_cell_length_c [12.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd3IrI3]
_chemical_formula_sum '[Nd6 Ir2 I6]'
_cell_volume [507.5387]
_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  2  0.0947  0.2500  0.3910  1
  Nd  Nd1  2  0.1166  0.2500  0.8380  1
  Nd  Nd2  2  0.3107  0.7500  0.6201  1
  Ir  Ir3  2  0.1124  0.2500  0.6204  1
  I  I4  2  0.1359  0.2500  0.1152  1
  I  I5  2  0.3721  0.7500  0.8761  1
  I  I6  2  0.3915  0.7500  0.3674  1
]