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 [P-1]
_cell_length_a [4.2469]
_cell_length_b [18.9300]
_cell_length_c [18.9300]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu6 I6]'
_cell_volume [1317.9590]
_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  2  0.2414  0.5374  0.8456  1
  Cu  Cu1  2  0.2570  0.6544  0.1918  1
  Cu  Cu2  2  0.2587  0.3085  0.9629  1
  I  I3  2  0.2419  0.6841  0.9594  1
  I  I4  2  0.2441  0.2753  0.8157  1
  I  I5  2  0.2578  0.5403  0.2247  1
]