data_[Na4Fe4Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Fe  1.8300  1.4000  0.8525
  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 [10.7369]
_cell_length_b [12.3788]
_cell_length_c [9.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaFeCuI5]
_chemical_formula_sum '[Na4 Fe4 Cu4 I20]'
_cell_volume [1200.3705]
_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
[
  Na  Na0  4  0.0000  0.3406  0.2500  1.0
  Fe  Fe1  4  0.0000  0.3374  0.7500  1.0
  Cu  Cu2  4  0.0000  0.0000  0.0000  1.0
  I  I3  8  0.1179  0.2145  0.6192  1.0
  I  I4  8  0.1714  0.4547  0.9397  1.0
  I  I5  4  0.0000  0.0781  0.2500  1.0
]