data_TiSbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   148.88
_cell_angle_beta   141.26
_cell_angle_gamma   50.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSbAu
_chemical_formula_sum   'Ti1 Sb1 Au1'
_cell_volume   60.03
_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  0.53  1.0
  Sb  Sb1  1  0.0  0.0  0.97  1.0
  Au  Au0  1  0.0  0.0  0.16  1.0

data_TiSbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.79
_cell_length_c   5.71
_cell_angle_alpha   109.37
_cell_angle_beta   105.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSbAu
_chemical_formula_sum   'Ti1 Sb1 Au1'
_cell_volume   60.03
_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  0.47  0.47  0.47  1.0
  Sb  Sb1  1  0.03  0.03  0.03  1.0
  Au  Au2  1  0.84  0.84  0.84  1.0

Ti Sb Au
Ti Sb Au 0 2 o o o 0 1 o o o 1 2 o o + 