data_[Nd8Al4I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.6656]
_cell_length_b [4.2351]
_cell_length_c [8.8909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4Al2I5]
_chemical_formula_sum '[Nd8 Al4 I10]'
_cell_volume [927.8801]
_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  0.0221  0.0000  0.2850  1
  Nd  Nd1  4  0.1650  0.5000  0.4387  1
  Al  Al2  4  0.0501  0.5000  0.5335  1
  I  I3  4  0.1461  0.0000  0.1746  1
  I  I4  4  0.2093  0.0000  0.6842  1
  I  I5  2  0.0000  0.5000  0.0000  1
]