data_TiInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   5.52
_cell_angle_alpha   99.69
_cell_angle_beta   99.69
_cell_angle_gamma   38.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInAu2
_chemical_formula_sum   'Ti1 In1 Au2'
_cell_volume   76.85
_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  0.0  0.0  1.0
  In  In2  1  0.03  0.0  0.72  1.0
  Au  Au0  1  0.58  0.0  0.21  1.0
  Au  Au1  1  0.48  0.0  0.22  1.0

data_TiInAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.78
_cell_length_c   5.52
_cell_angle_alpha   99.69
_cell_angle_beta   90.0
_cell_angle_gamma   109.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInAu2
_chemical_formula_sum   'Ti1 In1 Au2'
_cell_volume   76.85
_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  0.0  0.0  1.0
  In  In1  1  0.0  0.97  0.28  1.0
  Au  Au2  1  0.0  0.42  0.79  1.0
  Au  Au3  1  0.0  0.52  0.78  1.0

Ti In Au Au
Ti In Au Au 0 1 o o - 2 3 o o o 