data_TiAlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   6.75
_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   'Ti2 Al2 V4'
_cell_volume   124.48
_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  Ti2  1  0.0  0.66  0.69  1.0
  Ti  Ti3  1  0.31  0.33  0.07  1.0
  Al  Al0  1  0.0  0.0  0.69  1.0
  Al  Al1  1  0.0  0.0  0.07  1.0
  V  V4  1  0.0  0.66  0.97  1.0
  V  V5  1  0.31  0.33  0.6  1.0
  V  V6  1  0.31  0.33  0.78  1.0
  V  V7  1  0.0  0.66  0.16  1.0

data_TiAlV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   6.75
_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   'Ti2 Al2 V4'
_cell_volume   124.48
_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  Ti0  1  -0.0  0.66  0.69  1.0
  Ti  Ti1  1  0.31  0.33  0.07  1.0
  Al  Al2  1  0.0  0.0  0.07  1.0
  Al  Al3  1  0.0  0.0  0.69  1.0
  V  V4  1  -0.0  0.66  0.16  1.0
  V  V5  1  -0.0  0.66  0.97  1.0
  V  V6  1  0.31  0.33  0.6  1.0
  V  V7  1  0.31  0.33  0.78  1.0

Ti Ti Al Al V V V V