data_[Ti12Fe12Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [6.9408]
_cell_length_b [10.7469]
_cell_length_c [6.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TiFeSi]
_chemical_formula_sum '[Ti12 Fe12 Si12]'
_cell_volume [466.9006]
_cell_formula_units_Z [12]
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  0.2500  0.1958  0.2994  1.0
  Ti  Ti1  4  0.2500  0.5034  0.4161  1.0
  Ti  Ti2  4  0.2500  0.7264  0.7649  1.0
  Fe  Fe3  8  0.0337  0.1233  0.6211  1.0
  Fe  Fe4  4  0.0000  0.0000  0.2513  1.0
  Si  Si5  8  0.0084  0.1675  0.9951  1.0
  Si  Si6  4  0.2500  0.5302  0.0071  1.0
]