data_[Ti4Al4V6]
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 [C2/m]
_cell_length_a [9.0685]
_cell_length_b [4.4075]
_cell_length_c [5.2885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Al2V3]
_chemical_formula_sum '[Ti4 Al4 V6]'
_cell_volume [211.3799]
_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  4  0.2239  0.0000  0.8315  1.0
  Al  Al1  4  0.0823  0.0000  0.2954  1.0
  V  V2  4  0.1224  0.5000  0.6019  1.0
  V  V3  2  0.0000  0.5000  0.0000  1.0
]