data_[Nd16Sn8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2242]
_cell_length_b [18.0670]
_cell_length_c [7.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2SnI]
_chemical_formula_sum '[Nd16 Sn8 I8]'
_cell_volume [1085.1470]
_cell_formula_units_Z [8]
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  8  0.2085  0.9371  0.7259  1.0
  Nd  Nd1  8  0.2359  0.1886  0.7251  1.0
  Sn  Sn2  4  0.0000  0.0682  0.7500  1.0
  Sn  Sn3  4  0.0000  0.1937  0.2500  1.0
  I  I4  4  0.0000  0.3183  0.7500  1.0
  I  I5  4  0.0000  0.4423  0.2500  1.0
]