data_[Nd3Cd6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0659]
_cell_length_b [8.0659]
_cell_length_c [23.5344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Nd(CdI3)2]
_chemical_formula_sum '[Nd3 Cd6 I18]'
_cell_volume [1325.9850]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3332  1
  Cd  Cd1  3  0.0000  0.0000  0.6056  1
  Cd  Cd2  3  0.0000  0.0000  0.7267  1
  I  I3  9  0.0279  0.3608  0.0839  1
  I  I4  9  0.0282  0.6690  0.9162  1
]