data_[Ti4Al6V8]
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 [9.3912]
_cell_length_b [3.5327]
_cell_length_c [8.6854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Al3V4]
_chemical_formula_sum '[Ti4 Al6 V8]'
_cell_volume [268.8507]
_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  0.1651  0.5000  0.2235  1.0
  Al  Al1  4  0.1576  0.5000  0.5519  1.0
  Al  Al2  2  0.0000  0.0000  0.0000  1.0
  V  V3  4  0.0043  0.0000  0.6781  1.0
  V  V4  4  0.1704  0.5000  0.8877  1.0
]