data_[Al1Cu1I2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  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 [P1]
_cell_length_a [6.1184]
_cell_length_b [6.1311]
_cell_length_c [6.5797]
_cell_angle_alpha [115.4762]
_cell_angle_beta [114.3581]
_cell_angle_gamma [90.6407]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlCu(ICl)2]
_chemical_formula_sum '[Al1 Cu1 I2 Cl2]'
_cell_volume [197.5799]
_cell_formula_units_Z [1]
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
[
  Al  Al0  1  0.2506  0.7293  0.5012  1
  Cu  Cu1  1  0.4901  0.5039  0.0003  1
  I  I2  1  0.6090  0.1104  0.7522  1
  I  I3  1  0.8813  0.8546  0.2430  1
  Cl  Cl4  1  0.1704  0.6308  0.7479  1
  Cl  Cl5  1  0.3487  0.4210  0.2555  1
]