data_[Ti16Fe4]
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 [Fmmm]
_cell_length_a [3.2869]
_cell_length_b [4.5899]
_cell_length_c [21.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ti4Fe]
_chemical_formula_sum '[Ti16 Fe4]'
_cell_volume [317.1831]
_cell_formula_units_Z [4]
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  8  0.0000  0.0000  0.1966  1
  Ti  Ti1  8  0.0000  0.0000  0.4170  1
  Fe  Fe2  4  0.0000  0.0000  0.0000  1
]