data_TiAlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02
_cell_length_b   10.02
_cell_length_c   10.02
_cell_angle_alpha   18.2
_cell_angle_beta   18.2
_cell_angle_gamma   18.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCl2
_chemical_formula_sum   'Ti1 Al1 Cl2'
_cell_volume   85.58
_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
  Ti  Ti3  1  0.0  0.0  0.77  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.96  1.0
  Cl  Cl2  1  0.0  0.0  0.59  1.0

data_TiAlCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   3.17
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAlCl2
_chemical_formula_sum   'Ti2 Al2 Cl4'
_cell_volume   171.16
_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
  Ti  Ti0  2  0.0  0.0  0.23  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.04  1.0
  Cl  Cl3  2  0.0  0.0  0.41  1.0

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