data_[Cs4Nd4Cu8I24]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3318]
_cell_length_b [15.5409]
_cell_length_c [10.1449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsNd(CuI3)2]
_chemical_formula_sum '[Cs4 Nd4 Cu8 I24]'
_cell_volume [1700.9168]
_cell_formula_units_Z [4]
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  0.1402  0.7500  1.0
  Nd  Nd1  4  0.0000  0.4433  0.2500  1.0
  Cu  Cu2  8  0.2405  0.3684  0.7426  1.0
  I  I3  8  0.0221  0.3844  0.5667  1.0
  I  I4  8  0.1857  0.2806  0.2826  1.0
  I  I5  8  0.2101  0.0084  0.0950  1.0
]