data_Ti2Al2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   6.98
_cell_angle_alpha   109.2
_cell_angle_beta   109.2
_cell_angle_gamma   56.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al2V
_chemical_formula_sum   'Ti4 Al4 V2'
_cell_volume   155.88
_cell_formula_units_Z   2
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  Ti4  1  0.65  0.22  0.3  1.0
  Ti  Ti5  1  0.47  0.22  0.94  1.0
  Ti  Ti6  1  0.16  0.78  0.17  1.0
  Ti  Ti7  1  0.35  0.78  0.53  1.0
  Al  Al0  1  0.9  0.84  0.18  1.0
  Al  Al1  1  0.62  0.84  0.53  1.0
  Al  Al2  1  0.92  0.16  0.29  1.0
  Al  Al3  1  0.2  0.16  0.94  1.0
  V  V8  1  0.76  0.35  0.85  1.0
  V  V9  1  0.06  0.65  0.62  1.0

data_Ti2Al2V
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.11
_cell_length_b   5.36
_cell_length_c   6.98
_cell_angle_alpha   109.2
_cell_angle_beta   90.0
_cell_angle_gamma   118.46
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Al2V
_chemical_formula_sum   'Ti4 Al4 V2'
_cell_volume   155.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.22  0.78  0.2  1.0
  Ti  Ti1  2  0.22  0.96  0.56  1.0
  Al  Al2  2  0.16  0.18  0.56  1.0
  Al  Al3  2  0.16  0.45  0.21  1.0
  V  V4  2  0.35  0.2  0.12  1.0

Ti Ti Ti Ti Al Al Al Al V V
Ti Ti Ti Ti Al Al Al Al V V 0 6 o o o 1 7 o o o 1 8 o o o 2 4 - o o 3 5 o o o 3 9 o o o 5 9 + o o 7 8 - o o 