data_AlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   144.6
_cell_angle_beta   144.6
_cell_angle_gamma   50.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCl3
_chemical_formula_sum   'Al1 Cl3'
_cell_volume   85.86
_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  0.74  1.0
  Cl  Cl2  1  0.0  0.93  0.87  1.0
  Cl  Cl3  1  0.93  0.0  0.87  1.0

data_AlCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   115.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCl3
_chemical_formula_sum   'Al2 Cl6'
_cell_volume   171.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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  2  0.0  0.0  0.0  1.0
  Cl  Cl1  4  0.47  0.47  0.06  1.0
  Cl  Cl2  2  0.0  0.0  0.26  1.0

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