data_Ti2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   3.86
_cell_angle_alpha   90.67
_cell_angle_beta   90.67
_cell_angle_gamma   37.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsAu
_chemical_formula_sum   'Ti2 As1 Au1'
_cell_volume   68.26
_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  0.21  0.0  0.4  1.0
  Ti  Ti3  1  0.32  0.0  0.45  1.0
  As  As0  1  0.72  0.0  0.43  1.0
  Au  Au1  1  0.9  0.0  0.37  1.0

data_Ti2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.86
_cell_length_c   5.38
_cell_angle_alpha   90.67
_cell_angle_beta   108.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsAu
_chemical_formula_sum   'Ti2 As1 Au1'
_cell_volume   68.26
_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  0.4  0.21  1.0
  Ti  Ti1  1  0.0  0.45  0.32  1.0
  As  As2  1  0.0  0.43  0.72  1.0
  Au  Au3  1  0.0  0.37  0.9  1.0

Ti Ti As Au
Ti Ti As Au 0 1 o o o 2 3 o o o 