data_[Cu4I4]
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 [Pc]
_cell_length_a [4.2860]
_cell_length_b [8.5775]
_cell_length_c [7.4292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu4 I4]'
_cell_volume [222.9873]
_cell_formula_units_Z [4]
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  2  0.1604  0.3770  0.2237  1.0
  Cu  Cu1  2  0.2284  0.1297  0.7394  1.0
  I  I2  2  0.9228  0.3737  0.4779  1.0
  I  I3  2  0.9697  0.1234  0.9861  1.0
]