data_Ti2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   3.95
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   91.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuAu
_chemical_formula_sum   'Ti2 Cu1 Au1'
_cell_volume   62.15
_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  0.44  0.98  0.29  1.0
  Ti  Ti3  1  0.36  0.98  0.06  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.93  0.0  0.67  1.0

data_Ti2CuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.95
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   91.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuAu
_chemical_formula_sum   'Ti2 Cu1 Au1'
_cell_volume   62.15
_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  0.36  0.98  0.06  1.0
  Ti  Ti1  1  0.44  0.98  0.29  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.93  0.0  0.67  1.0

Ti Ti Cu Au