data_[Ti13Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4061]
_cell_length_b [6.8860]
_cell_length_c [7.5792]
_cell_angle_alpha [116.8085]
_cell_angle_beta [91.4647]
_cell_angle_gamma [100.1667]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti13Fe2]
_chemical_formula_sum '[Ti13 Fe2]'
_cell_volume [246.0821]
_cell_formula_units_Z [1]
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  0.0414  0.4425  0.6682  1.0
  Ti  Ti1  2  0.2021  0.0191  0.6395  1.0
  Ti  Ti2  2  0.2427  0.4013  0.0013  1.0
  Ti  Ti3  2  0.2578  0.8596  0.2245  1.0
  Ti  Ti4  2  0.4323  0.7954  0.8491  1.0
  Ti  Ti5  2  0.4689  0.6515  0.4228  1.0
  Ti  Ti6  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe7  2  0.1873  0.2475  0.3333  1.0
]