data_[Cu12I12]
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 [R3m]
_cell_length_a [4.2847]
_cell_length_b [4.2847]
_cell_length_c [42.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu12 I12]'
_cell_volume [670.6856]
_cell_formula_units_Z [12]
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  0.0000  0.0000  0.1460  1.0
  Cu  Cu1  3  0.0000  0.0000  0.3129  1.0
  Cu  Cu2  3  0.0000  0.0000  0.5625  1.0
  Cu  Cu3  3  0.0000  0.0000  0.7297  1.0
  I  I4  3  0.0000  0.0000  0.2083  1.0
  I  I5  3  0.0000  0.0000  0.3751  1.0
  I  I6  3  0.0000  0.0000  0.6249  1.0
  I  I7  3  0.0000  0.0000  0.7918  1.0
]