data_[Cu6I6]
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 [P3m1]
_cell_length_a [4.1678]
_cell_length_b [4.1678]
_cell_length_c [22.3724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu6 I6]'
_cell_volume [336.5500]
_cell_formula_units_Z [6]
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  1  0.0000  0.0000  0.2181  1.0
  Cu  Cu1  1  0.0000  0.0000  0.5514  1.0
  Cu  Cu2  1  0.0000  0.0000  0.8849  1.0
  Cu  Cu3  1  0.3333  0.6667  0.6150  1.0
  Cu  Cu4  1  0.3333  0.6667  0.9487  1.0
  Cu  Cu5  1  0.6667  0.3333  0.2819  1.0
  I  I6  1  0.0000  0.0000  0.0018  1.0
  I  I7  1  0.0000  0.0000  0.3350  1.0
  I  I8  1  0.0000  0.0000  0.6683  1.0
  I  I9  1  0.3333  0.6667  0.4981  1.0
  I  I10  1  0.3333  0.6667  0.8318  1.0
  I  I11  1  0.6667  0.3333  0.1649  1.0
]