data_[Nd1Pd1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2067]
_cell_length_b [7.2976]
_cell_length_c [7.8547]
_cell_angle_alpha [62.3962]
_cell_angle_beta [65.4941]
_cell_angle_gamma [63.0825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdPdI6]
_chemical_formula_sum '[Nd1 Pd1 I6]'
_cell_volume [315.2356]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  Pd  Pd1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.0656  0.3921  0.7682  1
  I  I3  2  0.2221  0.9412  0.2397  1
  I  I4  2  0.4008  0.7661  0.7565  1
]