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-6]
_cell_length_a [19.4492]
_cell_length_b [19.4492]
_cell_length_c [4.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu6 I6]'
_cell_volume [1386.2721]
_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  3  0.1774  0.5810  0.0000  1
  Cu  Cu1  3  0.1902  0.5135  0.5000  1
  I  I2  3  0.1131  0.4303  0.0000  1
  I  I3  3  0.1960  0.6640  0.5000  1
]