data_[Ti6Fe6]
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 [Pmc2_1]
_cell_length_a [4.0643]
_cell_length_b [7.6228]
_cell_length_c [5.0584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TiFe]
_chemical_formula_sum '[Ti6 Fe6]'
_cell_volume [156.7164]
_cell_formula_units_Z [6]
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  0.0000  0.1068  0.5079  1
  Ti  Ti1  2  0.0000  0.2741  0.0303  1
  Ti  Ti2  2  0.5000  0.4114  0.3510  1
  Fe  Fe3  2  0.0000  0.4232  0.6064  1
  Fe  Fe4  2  0.5000  0.0816  0.2317  1
  Fe  Fe5  2  0.5000  0.2112  0.7724  1
]