data_[Pr1Nd3I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.4649]
_cell_length_b [19.1793]
_cell_length_c [7.3323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [PrNd3I8]
_chemical_formula_sum '[Pr1 Nd3 I8]'
_cell_volume [1190.4022]
_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
[
  Pr  Pr0  1  0.5000  0.0000  0.9988  1
  Nd  Nd1  2  0.2498  0.0000  0.4988  1
  Nd  Nd2  1  0.0000  0.0000  0.9996  1
  I  I3  4  0.2485  0.1089  0.1667  1
  I  I4  2  0.0000  0.1085  0.6662  1
  I  I5  2  0.5000  0.1090  0.6635  1
]