data_[Ti2Al2V2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5636]
_cell_length_b [5.0281]
_cell_length_c [5.0749]
_cell_angle_alpha [94.1805]
_cell_angle_beta [111.9312]
_cell_angle_gamma [116.8205]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiAlV]
_chemical_formula_sum '[Ti2 Al2 V2]'
_cell_volume [92.2135]
_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  2  0.2262  0.2612  0.2438  1.0
  Al  Al1  2  0.4741  0.1086  0.7698  1.0
  V  V2  2  0.0920  0.4011  0.7109  1.0
]