data_[Nd2In6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1968]
_cell_length_b [9.2652]
_cell_length_c [14.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd(InI2)3]
_chemical_formula_sum '[Nd2 In6 I12]'
_cell_volume [911.5096]
_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  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.3156  0.5999  0.2844  1.0
  In  In2  2  0.5000  0.0000  0.5000  1.0
  I  I3  4  0.0869  0.5632  0.7419  1.0
  I  I4  4  0.2430  0.2148  0.5838  1.0
  I  I5  4  0.3678  0.6683  0.5491  1.0
]