data_[Al4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [16.8017]
_cell_length_b [29.1014]
_cell_length_c [13.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [AlCl3]
_chemical_formula_sum '[Al4 Cl12]'
_cell_volume [6698.6841]
_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
[
  Al  Al0  4  0.0000  0.0000  0.2261  1
  Cl  Cl1  8  0.1063  0.0083  0.6503  1
  Cl  Cl2  4  0.0000  0.0000  0.3779  1
]