data_[Zn2Cu2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.8793]
_cell_length_b [8.5297]
_cell_length_c [15.7989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZnCuI3]
_chemical_formula_sum '[Zn2 Cu2 I6]'
_cell_volume [2005.1376]
_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
[
  Zn  Zn0  2  0.3563  0.0000  0.5167  1
  Cu  Cu1  2  0.0214  0.0000  0.5318  1
  I  I2  4  0.4402  0.2548  0.4813  1
  I  I3  2  0.1864  0.0000  0.4890  1
]