data_AlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   10.33
_cell_length_c   26.43
_cell_angle_alpha   90.0
_cell_angle_beta   94.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCl3
_chemical_formula_sum   'Al4 Cl12'
_cell_volume   1622.42
_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  1  0.92  0.65  0.16  1.0
  Al  Al1  1  0.92  0.99  0.16  1.0
  Al  Al2  1  0.42  0.15  0.16  1.0
  Al  Al3  1  0.42  0.49  0.16  1.0
  Cl  Cl4  1  0.11  0.14  0.21  1.0
  Cl  Cl5  1  0.11  0.5  0.21  1.0
  Cl  Cl6  1  0.08  0.82  0.21  1.0
  Cl  Cl7  1  0.61  0.64  0.21  1.0
  Cl  Cl8  1  0.61  1.0  0.21  1.0
  Cl  Cl9  1  0.58  0.32  0.21  1.0
  Cl  Cl10  1  0.26  0.32  0.11  1.0
  Cl  Cl11  1  0.22  0.64  0.11  1.0
  Cl  Cl12  1  0.22  1.0  0.11  1.0
  Cl  Cl13  1  0.76  0.82  0.11  1.0
  Cl  Cl14  1  0.72  0.14  0.11  1.0
  Cl  Cl15  1  0.72  0.5  0.11  1.0

Al Al Cl Cl Cl Cl Cl Cl 0 7 o + o 0 2 + o o 0 5 + o o 0 6 o o o 0 3 o + o 0 4 o o o 1 5 o o o 1 6 o - o 1 3 o o o 1 4 - o o 1 7 - o o 1 2 o - o 
data_AlCl3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.96
_cell_length_b   10.33
_cell_length_c   26.43
_cell_angle_alpha   90.0
_cell_angle_beta   94.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   AlCl3
_chemical_formula_sum   'Al4 Cl12'
_cell_volume   1622.42
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  0.0  0.17  0.0  1.0
  Cl  Cl1  8  0.2  0.32  0.05  1.0
  Cl  Cl2  4  0.16  0.0  0.05  1.0
