data_TaTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   2.78
_cell_angle_alpha   101.29
_cell_angle_beta   101.29
_cell_angle_gamma   116.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Al
_chemical_formula_sum   'Ta1 Ti2 Al1'
_cell_volume   67.63
_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  0.84  0.0  0.0  1.0
  Ti  Ti2  1  0.9  0.7  0.29  1.0
  Ti  Ti3  1  0.9  0.3  0.29  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_TaTi2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.31
_cell_length_c   5.41
_cell_angle_alpha   117.28
_cell_angle_beta   101.29
_cell_angle_gamma   97.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Al
_chemical_formula_sum   'Ta1 Ti2 Al1'
_cell_volume   67.63
_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  0.0  0.0  0.84  1.0
  Ti  Ti1  1  0.6  0.3  0.2  1.0
  Ti  Ti2  1  0.99  0.7  0.6  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ta Ti Ti Al
Ta Ti Ti Al 0 3 + o o 0 1 o - o 0 2 o o o 1 3 + + o 1 3 + + + 1 2 o o o 