data_TiAlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   8.8
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlV2
_chemical_formula_sum   'Ti4 Al4 V8'
_cell_volume   233.83
_cell_formula_units_Z   4
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  0.02  0.64  0.62  1.0
  Ti  Ti5  1  0.42  0.16  0.62  1.0
  Ti  Ti6  1  0.24  0.55  0.62  1.0
  Ti  Ti7  1  0.2  0.24  0.62  1.0
  Al  Al0  1  0.2  0.77  0.03  1.0
  Al  Al1  1  0.23  0.03  0.02  1.0
  Al  Al2  1  0.98  0.43  0.03  1.0
  Al  Al3  1  0.45  0.37  0.02  1.0
  V  V8  1  0.4  0.33  0.13  1.0
  V  V9  1  0.04  0.46  0.13  1.0
  V  V10  1  0.18  0.07  0.13  1.0
  V  V11  1  0.26  0.73  0.13  1.0
  V  V12  1  0.01  0.67  0.49  1.0
  V  V13  1  0.43  0.13  0.5  1.0
  V  V14  1  0.23  0.52  0.49  1.0
  V  V15  1  0.21  0.27  0.5  1.0

data_TiAlV2
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.44
_cell_length_b   5.99
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TiAlV2
_chemical_formula_sum   'Ti4 Al4 V8'
_cell_volume   233.83
_cell_formula_units_Z   4
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  0.3  0.38  0.74  1.0
  Ti  Ti1  2  0.48  0.38  0.34  1.0
  Al  Al2  2  0.27  0.97  0.53  1.0
  Al  Al3  2  0.48  0.97  0.87  1.0
  V  V4  2  0.29  0.51  0.77  1.0
  V  V5  2  0.32  0.87  0.57  1.0
  V  V6  2  0.46  0.87  0.17  1.0
  V  V7  2  0.49  0.51  0.37  1.0

Ti Ti Ti Ti Al Al Al Al V V V V V V V V