data_[Nd4Ag2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.2508]
_cell_length_b [4.1062]
_cell_length_c [19.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2AgI6]
_chemical_formula_sum '[Nd4 Ag2 I12]'
_cell_volume [1872.1922]
_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  4  0.1499  0.0000  0.5251  1
  Ag  Ag1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.0764  0.5000  0.6175  1
  I  I3  4  0.1054  0.5000  0.4124  1
  I  I4  4  0.2425  0.5000  0.5893  1
]