data_[Al2Cl5]
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 [P6mm]
_cell_length_a [7.5322]
_cell_length_b [7.5322]
_cell_length_c [17.9608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Al2Cl5]
_chemical_formula_sum '[Al2 Cl5]'
_cell_volume [882.4673]
_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  2  0.3333  0.6667  0.4873  1
  Cl  Cl1  3  0.0000  0.5000  0.4391  1
  Cl  Cl2  2  0.3333  0.6667  0.6040  1
]