data_[Ti16Fe8]
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 [P2_1/m]
_cell_length_a [7.0486]
_cell_length_b [4.3929]
_cell_length_c [11.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti2Fe]
_chemical_formula_sum '[Ti16 Fe8]'
_cell_volume [342.8848]
_cell_formula_units_Z [8]
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  0.0728  0.7500  0.5503  1
  Ti  Ti1  2  0.1357  0.7500  0.0021  1
  Ti  Ti2  2  0.2278  0.2500  0.8622  1
  Ti  Ti3  2  0.2592  0.2500  0.6167  1
  Ti  Ti4  2  0.3394  0.7500  0.2077  1
  Ti  Ti5  2  0.3905  0.7500  0.4507  1
  Ti  Ti6  2  0.4564  0.7500  0.6991  1
  Ti  Ti7  2  0.4763  0.2500  0.0692  1
  Fe  Fe8  2  0.0368  0.7500  0.3021  1
  Fe  Fe9  2  0.1253  0.7500  0.7668  1
  Fe  Fe10  2  0.1666  0.2500  0.1415  1
  Fe  Fe11  2  0.2232  0.2500  0.3778  1
]