data_[Cu4I4Cl12]
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 [P2/c]
_cell_length_a [6.7265]
_cell_length_b [8.8243]
_cell_length_c [12.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CuICl3]
_chemical_formula_sum '[Cu4 I4 Cl12]'
_cell_volume [720.6637]
_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  0.0026  0.4390  0.1235  1.0
  I  I1  4  0.1768  0.1164  0.8473  1.0
  Cl  Cl2  4  0.2261  0.4381  0.5449  1.0
  Cl  Cl3  4  0.2408  0.3919  0.2845  1.0
  Cl  Cl4  4  0.2696  0.1168  0.0450  1.0
]