data_TiGa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.26
_cell_angle_alpha   104.99
_cell_angle_beta   104.99
_cell_angle_gamma   35.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Au
_chemical_formula_sum   'Ti1 Ga2 Au1'
_cell_volume   68.53
_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  0.0  1.0
  Ga  Ga1  1  0.61  0.0  0.24  1.0
  Ga  Ga2  1  0.23  0.0  0.82  1.0
  Au  Au0  1  0.92  0.0  0.53  1.0

data_TiGa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.86
_cell_length_c   5.26
_cell_angle_alpha   104.99
_cell_angle_beta   90.0
_cell_angle_gamma   107.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Au
_chemical_formula_sum   'Ti1 Ga2 Au1'
_cell_volume   68.53
_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  0.39  0.76  1.0
  Ga  Ga2  1  0.0  0.77  0.18  1.0
  Au  Au3  1  0.0  0.08  0.47  1.0

Ti Ga Ga Au