data_[Ti2Al2V12]
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 [Amm2]
_cell_length_a [4.2130]
_cell_length_b [6.1730]
_cell_length_c [8.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiAlV6]
_chemical_formula_sum '[Ti2 Al2 V12]'
_cell_volume [225.8566]
_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  0.5000  0.0000  0.6354  1.0
  Al  Al1  2  0.0000  0.0000  0.8743  1.0
  V  V2  4  0.0000  0.2367  0.1291  1.0
  V  V3  4  0.5000  0.2161  0.3708  1.0
  V  V4  2  0.0000  0.0000  0.3772  1.0
  V  V5  2  0.5000  0.0000  0.1136  1.0
]