data_[Nd8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7417]
_cell_length_b [4.2468]
_cell_length_c [12.4030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2I3]
_chemical_formula_sum '[Nd8 I12]'
_cell_volume [864.8437]
_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  0.0717  0.5000  0.9583  1.0
  Nd  Nd1  4  0.1345  0.0000  0.2812  1.0
  I  I2  4  0.0354  0.0000  0.7395  1.0
  I  I3  4  0.1644  0.5000  0.5040  1.0
  I  I4  4  0.2173  0.0000  0.1226  1.0
]