data_[Cu2I4Cl6]
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 [P-1]
_cell_length_a [5.6526]
_cell_length_b [9.3844]
_cell_length_c [9.7163]
_cell_angle_alpha [66.8559]
_cell_angle_beta [88.1131]
_cell_angle_gamma [84.8136]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuI2Cl3]
_chemical_formula_sum '[Cu2 I4 Cl6]'
_cell_volume [471.9935]
_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  2  0.2084  0.0821  0.8774  1
  I  I1  2  0.2075  0.2874  0.3174  1
  I  I2  2  0.2657  0.6806  0.6049  1
  Cl  Cl3  2  0.0970  0.8400  0.0107  1
  Cl  Cl4  2  0.2844  0.3210  0.7494  1
  Cl  Cl5  2  0.4966  0.9947  0.7741  1
]