data_Ti2AlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlCl
_chemical_formula_sum   'Ti2 Al1 Cl1'
_cell_volume   67.09
_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  Ti2  1  0.52  0.0  0.37  1.0
  Ti  Ti3  1  0.52  0.0  0.26  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.31  1.0

data_Ti2AlCl
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   2.98
_cell_length_b   5.22
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Ti2AlCl
_chemical_formula_sum   'Ti4 Al2 Cl2'
_cell_volume   134.22
_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, 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
  Ti  Ti0  2  0.0  0.5  0.26  1.0
  Ti  Ti1  2  0.0  0.5  0.37  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Cl  Cl3  2  0.0  0.0  0.31  1.0

Ti Ti Al Cl