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 [Pmn2_1]
_cell_length_a [11.7302]
_cell_length_b [4.2286]
_cell_length_c [6.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu6 I6]'
_cell_volume [338.4978]
_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  4  0.1986  0.3123  0.6312  1.0
  Cu  Cu1  2  0.0000  0.0865  0.5049  1.0
  I  I2  4  0.1775  0.1751  0.2487  1.0
  I  I3  2  0.0000  0.5879  0.7373  1.0
]