data_Ti2BiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   137.08
_cell_angle_beta   135.46
_cell_angle_gamma   63.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiAu
_chemical_formula_sum   'Ti2 Bi1 Au1'
_cell_volume   76.73
_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  0.28  1.0
  Ti  Ti3  1  1.0  0.0  0.41  1.0
  Bi  Bi1  1  0.0  0.07  0.26  1.0
  Au  Au0  1  0.0  0.0  0.62  1.0

data_Ti2BiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.14
_cell_length_c   5.46
_cell_angle_alpha   112.27
_cell_angle_beta   111.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiAu
_chemical_formula_sum   'Ti2 Bi1 Au1'
_cell_volume   76.73
_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  0.28  0.28  1.0
  Ti  Ti1  1  0.0  0.41  0.41  1.0
  Bi  Bi2  1  0.93  0.19  0.19  1.0
  Au  Au3  1  0.0  0.62  0.62  1.0

Ti Ti Bi Au