data_[Cu9I11]
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 [P31m]
_cell_length_a [10.7686]
_cell_length_b [10.7686]
_cell_length_c [19.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cu9I11]
_chemical_formula_sum '[Cu9 I11]'
_cell_volume [1915.0660]
_cell_formula_units_Z [1]
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  6  0.1966  0.7352  0.5254  1
  Cu  Cu1  2  0.3333  0.6667  0.4291  1
  Cu  Cu2  1  0.0000  0.0000  0.5803  1
  I  I3  6  0.1993  0.7977  0.3990  1
  I  I4  3  0.0000  0.7627  0.5969  1
  I  I5  2  0.3333  0.6667  0.6123  1
]