data_[Cu4I8]
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 [P2_1/c]
_cell_length_a [7.1765]
_cell_length_b [9.2403]
_cell_length_c [7.0657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuI2]
_chemical_formula_sum '[Cu4 I8]'
_cell_volume [459.9072]
_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
[
  Cu  Cu0  4  0.1941  0.1355  0.9693  1.0
  I  I1  4  0.0804  0.6224  0.3360  1.0
  I  I2  4  0.3967  0.1861  0.7113  1.0
]