data_TiAlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   118.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlV
_chemical_formula_sum   'Ti3 Al3 V3'
_cell_volume   137.73
_cell_formula_units_Z   3
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  Ti3  1  0.35  0.8  0.59  1.0
  Ti  Ti4  1  0.35  0.2  0.59  1.0
  Ti  Ti5  1  0.35  0.0  0.74  1.0
  Al  Al0  1  0.0  0.55  0.09  1.0
  Al  Al1  1  0.0  0.45  0.09  1.0
  Al  Al2  1  0.0  0.0  0.38  1.0
  V  V6  1  0.0  0.21  0.84  1.0
  V  V7  1  0.0  0.79  0.84  1.0
  V  V8  1  0.35  0.0  0.77  1.0

data_TiAlV
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   118.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlV
_chemical_formula_sum   'Ti3 Al3 V3'
_cell_volume   137.73
_cell_formula_units_Z   3
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  0.35  0.0  0.74  1.0
  Ti  Ti1  1  0.35  0.2  0.59  1.0
  Ti  Ti2  1  0.35  0.8  0.59  1.0
  Al  Al3  1  0.0  0.0  0.38  1.0
  Al  Al4  1  0.0  0.45  0.09  1.0
  Al  Al5  1  0.0  0.55  0.09  1.0
  V  V6  1  0.0  0.21  0.84  1.0
  V  V7  1  0.0  0.79  0.84  1.0
  V  V8  1  0.35  0.0  0.77  1.0

Ti Ti Ti Al Al Al V V V