data_TiBAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   140.31
_cell_angle_beta   120.36
_cell_angle_gamma   74.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBAu2
_chemical_formula_sum   'Ti1 B1 Au2'
_cell_volume   59.95
_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  0.39  0.5  1.0
  B  B2  1  0.0  0.0  0.78  1.0
  Au  Au0  1  0.0  0.0  0.04  1.0
  Au  Au1  1  0.63  0.0  0.36  1.0

data_TiBAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.78
_cell_length_c   4.81
_cell_angle_alpha   119.82
_cell_angle_beta   109.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBAu2
_chemical_formula_sum   'Ti1 B1 Au2'
_cell_volume   59.95
_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  0.5  0.9  0.9  1.0
  B  B1  1  0.22  0.22  0.22  1.0
  Au  Au2  1  0.27  0.64  0.27  1.0
  Au  Au3  1  0.96  0.96  0.96  1.0

Ti B Au Au