data_AlCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCl5
_chemical_formula_sum   'Al1 Cl5'
_cell_volume   159.07
_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  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.04  0.75  0.0  1.0
  Cl  Cl2  1  0.0  0.51  0.0  1.0
  Cl  Cl3  1  0.48  0.63  0.49  1.0
  Cl  Cl4  1  0.52  0.63  0.49  1.0
  Cl  Cl5  1  0.04  0.0  0.49  1.0

data_AlCl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCl5
_chemical_formula_sum   'Al1 Cl5'
_cell_volume   159.07
_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  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.51  1.0
  Cl  Cl2  1  0.0  0.04  0.75  1.0
  Cl  Cl3  1  0.49  0.04  0.0  1.0
  Cl  Cl4  1  0.49  0.48  0.63  1.0
  Cl  Cl5  1  0.49  0.52  0.63  1.0

Al Cl Cl Cl Cl Cl
Al Cl Cl Cl Cl Cl 0 1 o - o 0 5 o o o 0 5 o o - 1 2 o o o 1 5 o + o 1 5 o + - 3 4 o o o 3 5 + + o 4 5 + + o 