data_[Ti12Nb4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1054]
_cell_length_b [5.3850]
_cell_length_c [5.1604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3NbFe]
_chemical_formula_sum '[Ti12 Nb4 Fe4]'
_cell_volume [321.4041]
_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  0.1367  0.2503  0.8447  1.0
  Ti  Ti1  4  0.1920  0.0000  0.3947  1.0
  Nb  Nb2  4  0.0740  0.5000  0.3044  1.0
  Fe  Fe3  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe4  2  0.0000  0.0000  0.5000  1.0
]