data_TiAlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   127.36
_cell_angle_beta   127.36
_cell_angle_gamma   77.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlAu2
_chemical_formula_sum   'Ti1 Al1 Au2'
_cell_volume   67.52
_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  0.13  0.87  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.13  0.0  0.87  1.0
  Au  Au2  1  0.0  0.0  0.74  1.0

data_TiAlAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.79
_cell_angle_alpha   116.32
_cell_angle_beta   116.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlAu2
_chemical_formula_sum   'Ti1 Al1 Au2'
_cell_volume   67.52
_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  0.26  0.13  0.26  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.13  0.0  0.26  1.0
  Au  Au3  1  0.26  0.0  0.26  1.0

Ti Al Au Au