data_[Na4Cu8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.8310]
_cell_length_b [13.8679]
_cell_length_c [7.6082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaCu2I3]
_chemical_formula_sum '[Na4 Cu8 I12]'
_cell_volume [780.5746]
_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  0.0090  0.0879  0.9763  1
  Cu  Cu1  4  0.0091  0.4175  0.0140  1
  Cu  Cu2  4  0.0169  0.2577  0.5175  1
  I  I3  4  0.0962  0.4206  0.3794  1
  I  I4  4  0.1556  0.8926  0.9004  1
  I  I5  4  0.1608  0.2756  0.8837  1
]