data_[Ta2Ti2Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7227]
_cell_length_b [4.7227]
_cell_length_c [7.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TaTiFe4]
_chemical_formula_sum '[Ta2 Ti2 Fe8]'
_cell_volume [150.4195]
_cell_formula_units_Z [2]
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
[
  Ta  Ta0  2  0.3333  0.6667  0.5713  1
  Ti  Ti1  2  0.3333  0.6667  0.9415  1
  Fe  Fe2  6  0.1713  0.3427  0.2487  1
  Fe  Fe3  1  0.0000  0.0000  0.0000  1
  Fe  Fe4  1  0.0000  0.0000  0.5000  1
]