data_TiGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   9.19
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa3
_chemical_formula_sum   'Ti4 Ga12'
_cell_volume   272.75
_cell_formula_units_Z   4
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  Ti12  1  0.65  0.89  0.37  1.0
  Ti  Ti13  1  0.55  0.3  0.65  1.0
  Ti  Ti14  1  0.91  0.89  0.78  1.0
  Ti  Ti15  1  0.82  0.3  0.06  1.0
  Ga  Ga0  1  0.78  0.89  0.61  1.0
  Ga  Ga1  1  0.42  0.3  0.33  1.0
  Ga  Ga2  1  0.04  0.89  0.1  1.0
  Ga  Ga3  1  0.69  0.3  0.82  1.0
  Ga  Ga4  1  0.01  0.08  0.55  1.0
  Ga  Ga5  1  0.73  0.11  0.84  1.0
  Ga  Ga6  1  0.74  0.7  0.6  1.0
  Ga  Ga7  1  0.46  0.49  0.88  1.0
  Ga  Ga8  1  0.46  0.11  0.88  1.0
  Ga  Ga9  1  0.74  0.08  0.6  1.0
  Ga  Ga10  1  0.73  0.49  0.84  1.0
  Ga  Ga11  1  0.01  0.7  0.55  1.0

data_TiGa3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.43
_cell_length_b   5.47
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiGa3
_chemical_formula_sum   'Ti4 Ga12'
_cell_volume   272.75
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.41  0.8  1.0
  Ti  Ti1  2  0.44  0.32  0.2  1.0
  Ga  Ga2  2  0.11  0.19  0.2  1.0
  Ga  Ga3  2  0.34  0.77  0.61  1.0
  Ga  Ga4  2  0.34  0.77  0.99  1.0
  Ga  Ga5  2  0.38  0.51  0.99  1.0
  Ga  Ga6  2  0.38  0.51  0.61  1.0
  Ga  Ga7  2  0.4  0.54  0.8  1.0

Ti Ti Ti Ti Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga