data_[Na2Cu4I6]
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 [P2_1/m]
_cell_length_a [7.7085]
_cell_length_b [4.2514]
_cell_length_c [12.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaCu2I3]
_chemical_formula_sum '[Na2 Cu4 I6]'
_cell_volume [403.4072]
_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
[
  Na  Na0  2  0.3849  0.2500  0.6933  1.0
  Cu  Cu1  2  0.4152  0.2500  0.4357  1.0
  Cu  Cu2  2  0.4692  0.7500  0.9314  1.0
  I  I3  2  0.2320  0.7500  0.4888  1.0
  I  I4  2  0.2488  0.2500  0.8977  1.0
  I  I5  2  0.3250  0.2500  0.2204  1.0
]