data_[Cs4Nd2Au2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8600]
_cell_length_b [13.6914]
_cell_length_c [8.4350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2NdAuI6]
_chemical_formula_sum '[Cs4 Nd2 Au2 I12]'
_cell_volume [988.7068]
_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
[
  Cs  Cs0  4  0.0000  0.2506  0.5000  1.0
  Nd  Nd1  2  0.0000  0.0000  0.0000  1.0
  Au  Au2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.0000  0.2274  0.0000  1.0
  I  I4  4  0.1409  0.5000  0.8367  1.0
  I  I5  4  0.1639  0.0000  0.4529  1.0
]