data_TiGa5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa5
_chemical_formula_sum   'Ti1 Ga5'
_cell_volume   99.98
_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  Ti5  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.95  0.6  0.94  1.0
  Ga  Ga1  1  0.95  0.95  0.0  1.0
  Ga  Ga2  1  0.95  0.0  0.94  1.0
  Ga  Ga3  1  0.95  0.05  0.0  1.0
  Ga  Ga4  1  0.95  0.4  0.94  1.0

data_TiGa5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.9
_cell_length_c   6.9
_cell_angle_alpha   106.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa5
_chemical_formula_sum   'Ti1 Ga5'
_cell_volume   99.98
_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  Ti0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  -0.0  0.95  0.91  1.0
  Ga  Ga2  1  -0.0  0.05  1.0  1.0
  Ga  Ga3  1  0.94  0.0  0.95  1.0
  Ga  Ga4  1  0.94  0.4  0.35  1.0
  Ga  Ga5  1  0.94  0.6  0.55  1.0

Ti Ga Ga Ga Ga Ga
Ti Ga Ga Ga Ga Ga 0 2 - - o 0 3 - o - 1 5 o o o 2 3 o + - 3 4 o o + 