data_[Nd2Sc2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.3694]
_cell_length_b [4.1289]
_cell_length_c [19.4379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdScI4]
_chemical_formula_sum '[Nd2 Sc2 I8]'
_cell_volume [1153.2457]
_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  0.1145  0.7500  0.0020  1
  Sc  Sc1  2  0.3643  0.2500  0.0010  1
  I  I2  2  0.0408  0.2500  0.1142  1
  I  I3  2  0.2157  0.2500  0.8998  1
  I  I4  2  0.2983  0.7500  0.0975  1
  I  I5  2  0.4585  0.7500  0.9144  1
]