data_[Cs4Nd4Cu4I20]
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 [10.4169]
_cell_length_b [13.6187]
_cell_length_c [11.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsNdCuI5]
_chemical_formula_sum '[Cs4 Nd4 Cu4 I20]'
_cell_volume [1513.3613]
_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  0.3582  0.7500  1.0
  Nd  Nd1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.3086  0.2500  1.0
  I  I3  8  0.1085  0.2071  0.1182  1.0
  I  I4  8  0.1946  0.4178  0.4263  1.0
  I  I5  4  0.0000  0.0809  0.7500  1.0
]