data_[Nd2Sc4I2O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.8130]
_cell_length_b [6.9910]
_cell_length_c [6.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NdSc2IO8]
_chemical_formula_sum '[Nd2 Sc4 I2 O16]'
_cell_volume [321.8304]
_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  0.5000  1.0
  Sc  Sc1  4  0.0000  0.5000  0.2587  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
  O  O3  8  0.1928  0.0000  0.2054  1.0
  O  O4  4  0.0000  0.2724  0.0000  1.0
  O  O5  4  0.0000  0.3250  0.5000  1.0
]