data_[Ti6Al4V4]
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 [9.1334]
_cell_length_b [3.8523]
_cell_length_c [6.2463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3(AlV)2]
_chemical_formula_sum '[Ti6 Al4 V4]'
_cell_volume [218.5141]
_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  0.2125  0.5000  0.1507  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.0738  0.5000  0.7039  1.0
  V  V3  4  0.1453  0.0000  0.4292  1.0
]