data_[Cu2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6272]
_cell_length_b [7.2635]
_cell_length_c [7.7523]
_cell_angle_alpha [109.3771]
_cell_angle_beta [98.0748]
_cell_angle_gamma [105.9765]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuI3]
_chemical_formula_sum '[Cu2 I6]'
_cell_volume [327.1961]
_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
[
  Cu  Cu0  2  0.0576  0.2904  0.0900  1.0
  I  I1  2  0.1875  0.0098  0.8217  1.0
  I  I2  2  0.2792  0.6480  0.0800  1.0
  I  I3  2  0.2857  0.3327  0.4197  1.0
]