data_Ti2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29
_cell_length_b   9.29
_cell_length_c   9.29
_cell_angle_alpha   17.61
_cell_angle_beta   17.61
_cell_angle_gamma   17.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuAu
_chemical_formula_sum   'Ti2 Cu1 Au1'
_cell_volume   63.99
_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  0.98  1.0
  Ti  Ti3  1  0.0  0.0  0.45  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.71  1.0

data_Ti2CuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   2.84
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   100.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CuAu
_chemical_formula_sum   'Ti4 Cu2 Au2'
_cell_volume   127.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.02  1.0
  Ti  Ti1  2  0.0  0.0  0.55  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.29  1.0

Ti Ti Cu Au
Ti Ti Cu Au 0 2 o o + 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 2 3 o o - 3 3 o + - 3 3 + - o 3 3 + o - 