data_TiAl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ga
_chemical_formula_sum   'Ti1 Al2 Ga1'
_cell_volume   66.2
_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  0.34  1.0
  Al  Al0  1  0.4  0.4  0.36  1.0
  Al  Al1  1  0.0  0.0  0.09  1.0
  Ga  Ga2  1  0.4  0.4  0.31  1.0

data_TiAl2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAl2Ga
_chemical_formula_sum   'Ti2 Al4 Ga2'
_cell_volume   132.4
_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  0.34  1.0
  Al  Al1  2  0.0  0.0  0.09  1.0
  Al  Al2  2  0.4  0.0  0.36  1.0
  Ga  Ga3  2  0.4  0.0  0.31  1.0

Ti Al Al Ga
Ti Al Al Ga 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 - o o 2 3 o - o 2 3 o o o 2 2 + o o 2 2 o + o 