data_Ti3Al2V3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al2V3
_chemical_formula_sum   'Ti3 Al2 V3'
_cell_volume   126.9
_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  0.67  0.0  0.48  1.0
  Ti  Ti3  1  0.66  0.32  0.48  1.0
  Ti  Ti4  1  0.18  0.78  0.48  1.0
  Al  Al0  1  0.0  0.06  0.0  1.0
  Al  Al1  1  0.52  0.03  0.0  1.0
  V  V5  1  0.45  0.0  0.0  1.0
  V  V6  1  0.28  0.72  0.0  1.0
  V  V7  1  0.79  0.37  0.0  1.0

data_Ti3Al2V3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al2V3
_chemical_formula_sum   'Ti3 Al2 V3'
_cell_volume   126.9
_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  0.48  0.18  0.78  1.0
  Ti  Ti1  1  0.48  0.66  0.32  1.0
  Ti  Ti2  1  0.48  0.67  0.0  1.0
  Al  Al3  1  0.0  0.52  0.03  1.0
  Al  Al4  1  0.0  0.0  0.06  1.0
  V  V5  1  0.0  0.45  0.0  1.0
  V  V6  1  0.0  0.28  0.72  1.0
  V  V7  1  0.0  0.79  0.37  1.0

Ti Ti Ti Al Al V V V