data_TiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   137.17
_cell_angle_beta   137.17
_cell_angle_gamma   62.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa
_chemical_formula_sum   'Ti2 Ga2'
_cell_volume   64.36
_cell_formula_units_Z   2
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  0.0  0.9  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.9  0.0  0.23  1.0
  Ga  Ga1  1  0.0  0.0  0.46  1.0

data_TiGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   5.2
_cell_angle_alpha   111.42
_cell_angle_beta   111.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa
_chemical_formula_sum   'Ti2 Ga2'
_cell_volume   64.36
_cell_formula_units_Z   2
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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.67  0.9  0.67  1.0
  Ga  Ga2  1  0.54  0.0  0.54  1.0
  Ga  Ga3  1  0.77  0.0  0.67  1.0

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