data_[Ti6Al14]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5710]
_cell_length_b [3.9214]
_cell_length_c [5.6465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3Al7]
_chemical_formula_sum '[Ti6 Al14]'
_cell_volume [318.0754]
_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  0.1901  0.0000  0.5912  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.0978  0.5000  0.7973  1.0
  Al  Al3  4  0.1054  0.5000  0.2935  1.0
  Al  Al4  4  0.2051  0.0000  0.1031  1.0
  Al  Al5  2  0.0000  0.0000  0.5000  1.0
]