data_[Cu8I8]
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 [Pma2]
_cell_length_a [8.7343]
_cell_length_b [8.2651]
_cell_length_c [18.9813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu8 I8]'
_cell_volume [1370.2559]
_cell_formula_units_Z [8]
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  0.0933  0.7795  0.5371  1
  Cu  Cu1  2  0.0000  0.5000  0.4926  1
  Cu  Cu2  2  0.2500  0.7552  0.4209  1
  I  I3  4  0.0281  0.2466  0.4074  1
  I  I4  2  0.0000  0.0000  0.6172  1
  I  I5  2  0.2500  0.5252  0.5803  1
]