data_[Nd2I6]
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 [Pc]
_cell_length_a [19.2378]
_cell_length_b [4.4038]
_cell_length_c [15.3121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NdI3]
_chemical_formula_sum '[Nd2 I6]'
_cell_volume [1297.2365]
_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  0.4857  0.2620  0.6035  1
  I  I1  2  0.3979  0.2389  0.0065  1
  I  I2  2  0.4981  0.2373  0.2485  1
  I  I3  2  0.6180  0.2653  0.5160  1
]