data_TiAlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlV2
_chemical_formula_sum   'Ti1 Al1 V2'
_cell_volume   61.49
_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  Ti1  1  1.0  0.58  0.04  1.0
  Al  Al0  1  0.0  0.0  0.02  1.0
  V  V2  1  0.0  0.0  0.39  1.0
  V  V3  1  0.37  0.79  0.21  1.0

data_TiAlV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlV2
_chemical_formula_sum   'Ti1 Al1 V2'
_cell_volume   61.49
_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  1.0  0.58  0.04  1.0
  Al  Al1  1  0.0  0.0  0.02  1.0
  V  V2  1  0.0  0.0  0.39  1.0
  V  V3  1  0.37  0.79  0.21  1.0

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