data_[Cs2Al1Cu1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.3473]
_cell_length_b [7.3473]
_cell_length_c [6.1540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2AlCuCl6]
_chemical_formula_sum '[Cs2 Al1 Cu1 Cl6]'
_cell_volume [287.7069]
_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
[
  Cs  Cs0  2  0.3333  0.6667  0.7490  1.0
  Al  Al1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  6  0.1503  0.3005  0.2245  1.0
]