data_[Cu6I4Cl4]
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/m]
_cell_length_a [13.9461]
_cell_length_b [3.6809]
_cell_length_c [7.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu3(ICl)2]
_chemical_formula_sum '[Cu6 I4 Cl4]'
_cell_volume [370.6630]
_cell_formula_units_Z [2]
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  0.2297  0.5000  0.1878  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.1059  0.0000  0.3002  1
  Cl  Cl3  4  0.1641  0.5000  0.8348  1
]