data_[Al3Cl9]
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 [P321]
_cell_length_a [5.9243]
_cell_length_b [5.9243]
_cell_length_c [8.3673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [AlCl3]
_chemical_formula_sum '[Al3 Cl9]'
_cell_volume [254.3269]
_cell_formula_units_Z [3]
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  2  0.3333  0.6667  0.6596  1
  Al  Al1  1  0.0000  0.0000  0.0000  1
  Cl  Cl2  6  0.0264  0.6979  0.8201  1
  Cl  Cl3  3  0.0000  0.3536  0.5000  1
]