data_TiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   140.44
_cell_angle_beta   137.73
_cell_angle_gamma   59.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAu2
_chemical_formula_sum   'Ti1 Au2'
_cell_volume   51.97
_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  Ti2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.73  1.0
  Au  Au1  1  0.0  0.0  0.9  1.0

data_TiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.58
_cell_length_c   4.97
_cell_angle_alpha   111.13
_cell_angle_beta   109.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAu2
_chemical_formula_sum   'Ti1 Au2'
_cell_volume   51.97
_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
  Au  Au1  1  0.0  0.73  0.73  1.0
  Au  Au2  1  0.0  0.9  0.9  1.0

Ti Au Au
Ti Au Au 0 2 o o - 1 2 o o o 