data_[Cu4I4Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.3722]
_cell_length_b [6.5058]
_cell_length_c [6.9745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuICl2]
_chemical_formula_sum '[Cu4 I4 Cl8]'
_cell_volume [491.6950]
_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  4  0.2035  0.2118  0.0763  1.0
  I  I1  2  0.0000  0.9295  0.5000  1.0
  I  I2  2  0.0000  0.9989  0.0000  1.0
  Cl  Cl3  4  0.1579  0.4559  0.8374  1.0
  Cl  Cl4  4  0.2346  0.9235  0.6388  1.0
]