data_[Ti16In4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8613]
_cell_length_b [5.7919]
_cell_length_c [5.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4InFe]
_chemical_formula_sum '[Ti16 In4 Fe4]'
_cell_volume [415.2727]
_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  0.1140  0.4252  0.1648  1
  Ti  Ti1  8  0.1844  0.1012  0.5588  1
  In  In2  4  0.0000  0.1319  0.7500  1
  Fe  Fe3  4  0.2500  0.2500  0.0000  1
]