data_Ta2TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   133.81
_cell_angle_beta   133.81
_cell_angle_gamma   67.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiAu
_chemical_formula_sum   'Ta2 Ti1 Au1'
_cell_volume   70.77
_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
  Ta  Ta1  1  0.0  0.0  0.3  1.0
  Ta  Ta2  1  0.0  0.03  0.15  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.03  0.0  0.15  1.0

data_Ta2TiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.17
_cell_angle_alpha   113.09
_cell_angle_beta   113.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiAu
_chemical_formula_sum   'Ta2 Ti1 Au1'
_cell_volume   70.77
_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
  Ta  Ta0  1  0.7  0.0  0.7  1.0
  Ta  Ta1  1  0.88  0.03  0.88  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.85  0.0  0.88  1.0

Ta Ta Ti Au
Ta Ta Ti Au 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 